15526 lines
607 KiB
Plaintext
15526 lines
607 KiB
Plaintext
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
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( Web site: http://daltonprogram.org )
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----------------------------------------------------------------------------
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NOTE:
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Dalton is an experimental code for the evaluation of molecular
|
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properties using (MC)SCF, DFT, CI, and CC wave functions.
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The authors accept no responsibility for the performance of
|
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the code or for the correctness of the results.
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The code (in whole or part) is provided under a licence and
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is not to be reproduced for further distribution without
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the written permission of the authors or their representatives.
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See the home page "http://daltonprogram.org" for further information.
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If results obtained with this code are published,
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the appropriate citations would be both of:
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K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
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L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
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P. Dahle, E. K. Dalskov, U. Ekstroem,
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T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
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L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
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C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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P. Joergensen, J. Kauczor, S. Kirpekar,
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T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
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O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
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Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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Ove Christiansen, Aarhus University, Denmark (CC module)
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Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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Kasper Hald, Aarhus University, Denmark (CC module)
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Asger Halkier, Aarhus University, Denmark (CC module)
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Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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||
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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||
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Anders Osted, Copenhagen University, Denmark (QM/MM)
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Martin J. Packer, University of Sheffield, UK (SOPPA)
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Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
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||
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
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||
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
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Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
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||
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
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||
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
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||
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
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||
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
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||
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
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||
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
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||
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
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||
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
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||
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
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||
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
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Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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||
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
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||
David P. Tew, University of Bristol, England (CCSD(R12))
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||
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
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||
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
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||
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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--------------------------------------------------------------------------------
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Date and time (Linux) : Wed Oct 9 10:02:27 2019
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Host name : nazare014.cluster
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* Work memory size : 6400000000 = 47.684 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/F2/DZ-FC
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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Compilation information
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-----------------------
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Who compiled | blondel-a
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Host | jaws.cluster
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System | Linux-3.10.0-862.9.1.el7.x86_64
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||
CMake generator | Unix Makefiles
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||
Processor | x86_64
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||
64-bit integers | ON
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||
MPI | OFF
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||
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| 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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|
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Content of the .mol file
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----------------------------
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BASIS
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cc-pVDZ
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N2/Scan
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Dalton Run w/o symmetry
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AtomTypes=1 Charge=0 Cartesian
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||
Charge=9.0 Atoms=2
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F 0.0000000 0.0000000000 0.000
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F 0.00000000 0.0000000000 2.800
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||
|
||
|
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*******************************************************************
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*********** Output from DALTON general input processing ***********
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*******************************************************************
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|
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--------------------------------------------------------------------------------
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Overall default print level: 0
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Print level for DALTON.STAT: 1
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||
|
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HERMIT 1- and 2-electron integral sections will be executed
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||
"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
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--------------------------------------------------------------------------------
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****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: N2/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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Atomic type no. 1
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--------------------
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Nuclear charge: 9.00000
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Number of symmetry independent centers: 2
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 9 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
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SYMADD: Requested addition of symmetry
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--------------------------------------
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Symmetry test threshold: 5.00E-06
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|
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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 1.40000000 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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* 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
|
||
B3u | B3u Ag B1g B2u B2g B1u Au B3g
|
||
B2u | B2u B1g Ag B3u B3g Au B1u B2g
|
||
B1g | B1g B2u B3u Ag Au B3g B2g B1u
|
||
B1u | B1u B2g B3g Au Ag B3u B2u B1g
|
||
B2g | B2g B1u Au B3g B3u Ag B1g B2u
|
||
B3g | B3g Au B1u B2g B2u B1g Ag B3u
|
||
Au | Au B3g B2g B1u B1g B2u B3u Ag
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
F _1 18.998403
|
||
F _2 18.998403
|
||
|
||
Total mass: 37.996806 amu
|
||
Natural abundance: 100.000 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 1
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVDZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
F 2 9.0000 27 15 [9s4p1d|3s2p1d]
|
||
----------------------------------------------------------------------
|
||
total: 2 18.0000 54 30
|
||
----------------------------------------------------------------------
|
||
Cartesian basis used.
|
||
(Note that d, f, ... atomic GTOs are not all normalized.)
|
||
|
||
Threshold for neglecting AO integrals: 1.00D-12
|
||
|
||
|
||
Cartesian Coordinates (a.u.)
|
||
----------------------------
|
||
|
||
Total number of coordinates: 6
|
||
F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.4000000000
|
||
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.4000000000
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 F z [ 3 - 6 ]/2
|
||
|
||
Symmetry B3u ( 2)
|
||
|
||
2 F x [ 1 + 4 ]/2
|
||
|
||
Symmetry B2u ( 3)
|
||
|
||
3 F y [ 2 + 5 ]/2
|
||
|
||
Symmetry B1u ( 5)
|
||
|
||
4 F z [ 3 + 6 ]/2
|
||
|
||
Symmetry B2g ( 6)
|
||
|
||
5 F x [ 1 - 4 ]/2
|
||
|
||
Symmetry B3g ( 7)
|
||
|
||
6 F y [ 2 - 5 ]/2
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
F _1 F _2
|
||
------ ------
|
||
F _1: 0.000000
|
||
F _2: 1.481696 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr)
|
||
between atoms 2 and 1, "F _2" and "F _1".
|
||
|
||
Min YX interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: F _2 F _1 1.481696
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 20.854771 0.000000 1.000000 0.000000
|
||
IC 20.854771 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 24233.26 MHz ( 0.808334 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 28.928571428571 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1
|
||
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 F s 1 + 2
|
||
2 F s 3 + 4
|
||
3 F s 5 + 6
|
||
4 F pz 11 - 12
|
||
5 F pz 17 - 18
|
||
6 F dxx 19 + 20
|
||
7 F dyy 25 + 26
|
||
8 F dzz 29 + 30
|
||
|
||
|
||
Symmetry B3u( 2)
|
||
|
||
9 F px 7 + 8
|
||
10 F px 13 + 14
|
||
11 F dxz 23 - 24
|
||
|
||
|
||
Symmetry B2u( 3)
|
||
|
||
12 F py 9 + 10
|
||
13 F py 15 + 16
|
||
14 F dyz 27 - 28
|
||
|
||
|
||
Symmetry B1g( 4)
|
||
|
||
15 F dxy 21 + 22
|
||
|
||
|
||
Symmetry B1u( 5)
|
||
|
||
16 F s 1 - 2
|
||
17 F s 3 - 4
|
||
18 F s 5 - 6
|
||
19 F pz 11 + 12
|
||
20 F pz 17 + 18
|
||
21 F dxx 19 - 20
|
||
22 F dyy 25 - 26
|
||
23 F dzz 29 - 30
|
||
|
||
|
||
Symmetry B2g( 6)
|
||
|
||
24 F px 7 - 8
|
||
25 F px 13 - 14
|
||
26 F dxz 23 + 24
|
||
|
||
|
||
Symmetry B3g( 7)
|
||
|
||
27 F py 9 - 10
|
||
28 F py 15 - 16
|
||
29 F dyz 27 + 28
|
||
|
||
|
||
Symmetry Au ( 8)
|
||
|
||
30 F dxy 21 - 22
|
||
|
||
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
|
||
|
||
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
|
||
|
||
|
||
.---------------------------------------.
|
||
| Starting in Integral Section (HERMIT) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
***************************************************************************************
|
||
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
||
***************************************************************************************
|
||
|
||
|
||
|
||
*************************************************************************
|
||
****************** Output from HERMIT input processing ******************
|
||
*************************************************************************
|
||
|
||
|
||
Default print level: 1
|
||
|
||
* Nuclear model: Point charge
|
||
|
||
Calculation of one- and two-electron Hamiltonian integrals.
|
||
|
||
The following one-electron property integrals are calculated as requested:
|
||
- overlap integrals
|
||
- dipole length integrals
|
||
- Geometrical derivatives of overlap integrals
|
||
- Geometrical derivatives of one-electron Hamiltonian integrals
|
||
|
||
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
|
||
|
||
************************************************************************
|
||
************************** Output from HERINT **************************
|
||
************************************************************************
|
||
|
||
|
||
|
||
Nuclear contribution to dipole moments
|
||
--------------------------------------
|
||
|
||
All dipole components are zero by symmetry
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 15467 ( 14.3% )
|
||
HERMIT - Megabytes written: 0.179
|
||
|
||
Total CPU time used in HERMIT: 0.05 seconds
|
||
Total wall time used in HERMIT: 0.02 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
|
||
-26.385084 -1.755111 -0.795361
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.791828
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.791828
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-26.384489 -1.469612 -0.580743
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.668172
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.668172
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 10:02:27 2019
|
||
Host name : nazare014.cluster
|
||
|
||
Title lines from ".mol" input file:
|
||
N2/Scan
|
||
Dalton Run w/o symmetry
|
||
|
||
Print level on unit LUPRI = 2 is 0
|
||
Print level on unit LUW4 = 2 is 5
|
||
|
||
@ (Integral direct) CC calculation.
|
||
|
||
@ This is a combination run starting with
|
||
@ a restricted, closed shell Hartree-Fock calculation
|
||
|
||
|
||
Initial molecular orbitals are obtained according to
|
||
".MOSTART EHT " input option
|
||
|
||
Wave function specification
|
||
============================
|
||
|
||
For the specification of the Coupled Cluster: see later.
|
||
|
||
@ Wave function type --- CC ---
|
||
@ Number of closed shell electrons 18
|
||
@ Number of electrons in active shells 0
|
||
@ Total charge of the molecule 0
|
||
|
||
@ Spin multiplicity and 2 M_S 1 0
|
||
@ Total number of symmetries 8 (point group: D2h)
|
||
@ Reference state symmetry 1 (irrep name : Ag )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
|
||
@ | Ag B3u B2u B1g B1u B2g B3g Au
|
||
--- | --- --- --- --- --- --- --- ---
|
||
@ Total number of orbitals 30 | 8 3 3 1 8 3 3 1
|
||
@ Number of basis functions 30 | 8 3 3 1 8 3 3 1
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
|
||
-Implicit frozen core calculation
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 18 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
@ 1 -198.604384947 1.51D+00 -1.99D+02 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.004858
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -198.672803514 2.77D-01 -6.84D-02 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.000605
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -198.676354463 7.34D-02 -3.55D-03 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.002332
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -198.676745927 2.39D-02 -3.91D-04 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.001665
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -198.676778540 3.49D-03 -3.26D-05 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.001852
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -198.676779163 1.66D-04 -6.23D-07 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.001830
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -198.676779165 8.93D-06 -1.34D-09 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.001831
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -198.676779165 1.16D-06 -3.98D-12 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.001831
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -198.676779165 2.87D-07 -1.14D-13 3 1 1 0 2 1 1 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -198.676779164579 2.87D-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 -26.43961564 -1.73592094 -0.71877999 1.49208229 1.71930303
|
||
3.51831152 3.88745998 7.56627484
|
||
|
||
2 B3u -0.79334475 1.29897898 3.73764560
|
||
|
||
3 B2u -0.79334475 1.29897898 3.73764560
|
||
|
||
4 B1g 3.88745998
|
||
|
||
5 B1u -26.43940456 -1.51603421 0.04643706 1.35996013 2.13609478
|
||
3.91966265 4.81143619 7.90049382
|
||
|
||
6 B2g -0.67440721 1.49690634 4.08201296
|
||
|
||
7 B3g -0.67440721 1.49690634 4.08201296
|
||
|
||
8 Au 3.91966265
|
||
|
||
E(LUMO) : 0.04643706 au (symmetry 5)
|
||
- E(HOMO) : -0.67440721 au (symmetry 6)
|
||
------------------------------------------
|
||
gap : 0.72084427 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.023 0.006
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -198.676779164579
|
||
@ Nuclear repulsion: 28.928571428571
|
||
@ Electronic energy: -227.605350593150
|
||
|
||
@ Final gradient norm: 0.000000286601
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 10:02:27 2019
|
||
Host name : nazare014.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 0.7073 -0.0016 0.0076 -0.3202 0.1912 0.0105 0.0000
|
||
2 F :s 0.0017 0.6710 0.1721 -1.4209 0.8940 0.1339 0.0000
|
||
3 F :s -0.0001 -0.0183 0.0261 1.8519 -0.9445 0.0020 -0.0000
|
||
4 F :pz -0.0009 -0.0778 0.6344 -0.4849 -0.9155 -0.0872 0.0000
|
||
5 F :pz 0.0006 0.0071 0.0114 0.6280 0.9727 0.0357 -0.0000
|
||
6 F :dxx -0.0004 -0.0022 0.0039 -0.0834 0.0323 0.1677 0.3533
|
||
7 F :dyy -0.0004 -0.0022 0.0039 -0.0834 0.0323 0.1677 -0.3533
|
||
8 F :dzz -0.0006 0.0052 -0.0150 -0.0755 0.0743 -0.4260 0.0000
|
||
|
||
Orbital 8
|
||
1 F :s 0.3871
|
||
2 F :s 2.8453
|
||
3 F :s -0.8773
|
||
4 F :pz 0.0499
|
||
5 F :pz -0.0340
|
||
6 F :dxx -0.5808
|
||
7 F :dyy -0.5808
|
||
8 F :dzz -0.5491
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 F :px 0.6850 -0.9437 -0.0415
|
||
2 F :px -0.0091 1.0846 0.0836
|
||
3 F :dxz -0.0088 -0.0160 0.7016
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 F :py 0.6850 -0.9437 -0.0415
|
||
2 F :py -0.0091 1.0846 0.0836
|
||
3 F :dyz -0.0088 -0.0160 0.7016
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1
|
||
1 F :dxy 0.7065
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :s 0.7074 0.0024 -0.0031 -0.1028 0.4812 0.0000 0.2091
|
||
2 F :s 0.0020 0.7342 -0.2019 -0.5599 1.8829 0.0000 0.7993
|
||
3 F :s -0.0012 0.0099 -0.1103 0.3796 -3.0108 -0.0000 -1.2851
|
||
4 F :pz -0.0007 0.0742 0.7244 -0.8594 -0.3318 -0.0000 -0.1426
|
||
5 F :pz 0.0011 -0.0164 0.1939 1.3747 1.1309 0.0000 0.6774
|
||
6 F :dxx -0.0003 -0.0002 -0.0015 -0.0278 0.0728 0.3538 0.2319
|
||
7 F :dyy -0.0003 -0.0002 -0.0015 -0.0278 0.0728 -0.3538 0.2319
|
||
8 F :dzz -0.0006 -0.0028 0.0057 -0.0259 0.1573 -0.0000 -0.4286
|
||
|
||
Orbital 8
|
||
1 F :s 0.3040
|
||
2 F :s 2.6010
|
||
3 F :s -0.2145
|
||
4 F :pz 0.0547
|
||
5 F :pz -0.3643
|
||
6 F :dxx -0.6218
|
||
7 F :dyy -0.6218
|
||
8 F :dzz -0.5423
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 F :px 0.7408 -0.9239 0.0860
|
||
2 F :px 0.0003 1.3072 -0.1606
|
||
3 F :dxz -0.0006 0.0317 0.7160
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 F :py 0.7408 -0.9239 0.0860
|
||
2 F :py 0.0003 1.3072 -0.1606
|
||
3 F :dyz -0.0006 0.0317 0.7160
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1
|
||
1 F :dxy 0.7077
|
||
|
||
Total CPU time used in SIRIUS : 0.05 seconds
|
||
Total wall time used in SIRIUS : 0.01 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 10:02:27 2019
|
||
Host name : nazare014.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
I am freezing!
|
||
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.4396
|
||
Freezing HF-orbital 16 of symmetry 5 and with orbital energy -26.4394
|
||
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 24
|
||
Number of t2 amplitudes : 1517
|
||
Total number of amplitudes in ccsd : 1541
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -199.0832064313813135
|
||
Iter. 1: Coupled cluster CC2 energy : -199.0832410943667696
|
||
Iter. 2: Coupled cluster CC2 energy : -199.0887899874593074
|
||
Iter. 3: Coupled cluster CC2 energy : -199.0898125707633426
|
||
Iter. 4: Coupled cluster CC2 energy : -199.0898073270743112
|
||
Iter. 5: Coupled cluster CC2 energy : -199.0898094527860565
|
||
Iter. 6: Coupled cluster CC2 energy : -199.0898100979538583
|
||
Iter. 7: Coupled cluster CC2 energy : -199.0898102582415561
|
||
Iter. 8: Coupled cluster CC2 energy : -199.0898102036649391
|
||
Iter. 9: Coupled cluster CC2 energy : -199.0898102021405407
|
||
|
||
CC2 energy converged to within 0.10D-07 is -199.089810202141
|
||
Final 2-norm of the CC vector function: 2.83989645D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.6767791646
|
||
|
||
Total MP2 energy: -199.0832064314
|
||
|
||
Total CC2 energy: -199.0898102021
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+--------------------------+
|
||
! CC2 Excitation Energies !
|
||
+--------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1541
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.415
|
||
Start vector guessed from diagonal
|
||
... selected element no.619
|
||
Start vector guessed from diagonal
|
||
... selected element no.798
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9831919256 26.7540132392
|
||
2 1.4397455602 39.1774696021
|
||
3 1.4408112428 39.2064683024
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.106618276554855
|
||
@@ 1 2 -197.650064641978787
|
||
@@ 1 3 -197.648998959320892
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.7540 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.7615 %
|
||
|
||
Double Excitation Contribution : 10.2385 %
|
||
|
||
||T1||/||T2|| : 2.9609
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 15 | | 0.942238 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 7 1 | 768 | 0.176946 |
|
||
| 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.205189 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9804
|
||
|
||
Printed all single excitations greater than 0.189485
|
||
|
||
Printed all double excitations greater than 0.063995
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.1775 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.2169 %
|
||
|
||
Double Excitation Contribution : 97.7831 %
|
||
|
||
||T1||/||T2|| : 0.1506
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 21 | | 0.104669 |
|
||
| 7 7 | 1 1 | 23 | | -0.104669 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.698841 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.698841 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9993
|
||
|
||
Printed all single excitations greater than 0.029779
|
||
|
||
Printed all double excitations greater than 0.197771
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.2065 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.0018 %
|
||
|
||
Double Excitation Contribution : 95.9982 %
|
||
|
||
||T1||/||T2|| : 0.2042
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 7 | | 0.094268 |
|
||
| 2 2 | 1 1 | 11 | | -0.096541 |
|
||
| 3 3 | 1 1 | 13 | | -0.096541 |
|
||
| 6 6 | 1 1 | 21 | | 0.074706 |
|
||
| 7 7 | 1 1 | 23 | | 0.074706 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.678746 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.678746 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
Printed all single excitations greater than 0.040009
|
||
|
||
Printed all double excitations greater than 0.195957
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3058
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 13
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8903022933 24.2263577668
|
||
2 1.3668312046 37.1933690590
|
||
3 1.4414427499 39.2236524834
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.199507908812109
|
||
@@ 1 2 -197.722978997524848
|
||
@@ 1 3 -197.648367452268332
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.2264 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8527 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2226 % / 0.9246 %
|
||
|
||
||T1||/||T2|| : 9.2824
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 15 | | 0.986815 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.054801 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9883
|
||
|
||
|
||
Printed all single excitations greater than 0.198849
|
||
|
||
|
||
Printed all double excitations greater than 0.021422
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.1934 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4620 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2030 % / 0.3350 %
|
||
|
||
||T1||/||T2|| : 13.5962
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | 0.602969 |
|
||
| 3 3 | 1 1 | 13 | | 0.602969 |
|
||
| 6 6 | 1 1 | 21 | | 0.343356 |
|
||
| 7 7 | 1 1 | 23 | | 0.343356 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 6 1 | 1 1 1 2 | 13 3 | (+) 381 | -0.024505 |
|
||
| 5 3 7 1 | 1 1 1 2 | 14 3 | (+) 584 | -0.024505 |
|
||
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | -0.032065 |
|
||
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | -0.032065 |
|
||
| 3 2 7 6 | 1 1 1 1 | 24 22 | (+) 1044 | -0.015928 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
|
||
Printed all single excitations greater than 0.199461
|
||
|
||
|
||
Printed all double excitations greater than 0.014670
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.2237 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8504 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4481 % / 0.7015 %
|
||
|
||
||T1||/||T2|| : 9.2729
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | 0.661080 |
|
||
| 3 3 | 1 1 | 13 | | -0.661080 |
|
||
| 6 6 | 1 1 | 21 | | 0.238943 |
|
||
| 7 7 | 1 1 | 23 | | -0.238943 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 6 1 | 1 1 1 2 | 13 3 | (+) 381 | -0.039071 |
|
||
| 5 3 7 1 | 1 1 1 2 | 14 3 | (+) 584 | 0.039071 |
|
||
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | -0.043857 |
|
||
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | 0.043857 |
|
||
| 3 2 7 6 | 1 1 1 1 | 24 22 | (-) 1044 | -0.024539 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9979
|
||
|
||
|
||
Printed all single excitations greater than 0.198847
|
||
|
||
|
||
Printed all double excitations greater than 0.021444
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 13
|
||
Start vector guessed from diagonal
|
||
... selected element no.791
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1469248695 3.9980290751
|
||
2 1.4220207857 38.6951539535
|
||
3 1.5785349177 42.9541201349
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.942885332598763
|
||
@@ 2 2 -197.667789416467798
|
||
@@ 2 3 -197.511275284420606
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9980 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3400 %
|
||
|
||
Double Excitation Contribution : 4.6600 %
|
||
|
||
||T1||/||T2|| : 4.5232
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.973014 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 4 1 1 2 | 8 7 | 787 | -0.046842 |
|
||
| 5 5 2 1 | 6 1 1 2 | 10 7 | 789 | -0.044415 |
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.165021 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
Printed all single excitations greater than 0.195284
|
||
|
||
Printed all double excitations greater than 0.043174
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.6952 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.2320 %
|
||
|
||
Double Excitation Contribution : 7.7680 %
|
||
|
||
||T1||/||T2|| : 3.4458
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 2 1 | 14 | | 0.954315 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.122628 |
|
||
| 1 5 6 1 | 5 1 1 2 | 18 7 | 797 | 0.134575 |
|
||
| 5 1 2 5 | 5 2 1 1 | 9 18 | 997 | -0.112914 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9781
|
||
|
||
Printed all single excitations greater than 0.192075
|
||
|
||
Printed all double excitations greater than 0.055742
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 42.9541 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 32.6310 %
|
||
|
||
Double Excitation Contribution : 67.3690 %
|
||
|
||
||T1||/||T2|| : 0.6960
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 5 | | 0.140116 |
|
||
| 1 2 | 2 1 | 6 | | 0.374385 |
|
||
| 2 1 | 1 2 | 3 | | 0.367632 |
|
||
| 5 6 | 1 1 | 13 | | -0.142916 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.809572 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
Printed all single excitations greater than 0.114247
|
||
|
||
Printed all double excitations greater than 0.164157
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 13
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1002882879 2.7289831341
|
||
2 1.3918215746 37.8733916171
|
||
3 1.5621072823 42.5071014352
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.989521914228504
|
||
@@ 2 2 -197.697988627578894
|
||
@@ 2 3 -197.527702919863827
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.7290 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8009 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2457 % / 0.9533 %
|
||
|
||
||T1||/||T2|| : 9.0773
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.989434 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.027473 |
|
||
| 5 5 2 1 | 6 1 1 2 | 10 7 | (-) 789 | 0.021963 |
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.068906 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9925
|
||
|
||
|
||
Printed all single excitations greater than 0.198797
|
||
|
||
|
||
Printed all double excitations greater than 0.021900
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.8734 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7008 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6987 % / 1.6005 %
|
||
|
||
||T1||/||T2|| : 6.5187
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 2 1 | 14 | | 0.960967 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 2 1 1 | 9 16 | (+) 294 | 0.030948 |
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.056824 |
|
||
| 1 5 6 1 | 5 1 1 2 | 18 7 | (+) 797 | 0.059816 |
|
||
| 1 5 6 1 | 5 1 1 2 | 18 7 | (-) 797 | -0.059605 |
|
||
| 5 1 2 5 | 5 2 1 1 | 9 18 | (-) 997 | 0.047452 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9680
|
||
|
||
|
||
Printed all single excitations greater than 0.197687
|
||
|
||
|
||
Printed all double excitations greater than 0.030326
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 42.5071 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 61.4073 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3130 % / 38.2797 %
|
||
|
||
||T1||/||T2|| : 1.2614
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 6 | | -0.612019 |
|
||
| 2 1 | 1 2 | 3 | | 0.434969 |
|
||
| 5 6 | 1 1 | 13 | | 0.167652 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.612949 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
|
||
Printed all single excitations greater than 0.156726
|
||
|
||
|
||
Printed all double excitations greater than 0.124246
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no.816
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1469248695 3.9980290751
|
||
2 1.4220207857 38.6951539535
|
||
3 1.5785349177 42.9541201349
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.942885332598763
|
||
@@ 3 2 -197.667789416467826
|
||
@@ 3 3 -197.511275284420606
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9980 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3400 %
|
||
|
||
Double Excitation Contribution : 4.6600 %
|
||
|
||
||T1||/||T2|| : 4.5232
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.973014 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 6 1 | 1 2 1 2 | 14 8 | 812 | -0.044415 |
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.165021 |
|
||
| 1 5 7 1 | 2 2 1 2 | 16 8 | 814 | -0.046842 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
Printed all single excitations greater than 0.195284
|
||
|
||
Printed all double excitations greater than 0.043174
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.6952 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.2320 %
|
||
|
||
Double Excitation Contribution : 7.7680 %
|
||
|
||
||T1||/||T2|| : 3.4458
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 2 1 | 15 | | 0.954315 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 3 1 2 | 5 9 | 822 | 0.134575 |
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.122628 |
|
||
| 1 1 7 5 | 1 3 1 1 | 15 19 | 1022 | -0.112914 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9781
|
||
|
||
Printed all single excitations greater than 0.192075
|
||
|
||
Printed all double excitations greater than 0.055742
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 42.9541 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 32.6310 %
|
||
|
||
Double Excitation Contribution : 67.3690 %
|
||
|
||
||T1||/||T2|| : 0.6960
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 6 | | 0.140116 |
|
||
| 1 3 | 2 1 | 7 | | 0.374385 |
|
||
| 3 1 | 1 2 | 3 | | 0.367632 |
|
||
| 5 7 | 1 1 | 14 | | -0.142916 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.809572 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
Printed all single excitations greater than 0.114247
|
||
|
||
Printed all double excitations greater than 0.164157
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1002882879 2.7289831341
|
||
2 1.3918215746 37.8733916171
|
||
3 1.5621072823 42.5071014352
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.989521914228533
|
||
@@ 3 2 -197.697988627578894
|
||
@@ 3 3 -197.527702919863827
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.7290 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8009 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2457 % / 0.9533 %
|
||
|
||
||T1||/||T2|| : 9.0773
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.989434 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 6 1 | 1 2 1 2 | 14 8 | (-) 812 | 0.021963 |
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.068906 |
|
||
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.027473 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9925
|
||
|
||
|
||
Printed all single excitations greater than 0.198797
|
||
|
||
|
||
Printed all double excitations greater than 0.021900
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.8734 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7008 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6987 % / 1.6005 %
|
||
|
||
||T1||/||T2|| : 6.5187
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 2 1 | 15 | | 0.960967 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 7 5 | 1 3 1 1 | 14 17 | (+) 318 | 0.030948 |
|
||
| 8 5 2 1 | 1 3 1 2 | 5 9 | (+) 822 | 0.059816 |
|
||
| 8 5 2 1 | 1 3 1 2 | 5 9 | (-) 822 | -0.059605 |
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.056824 |
|
||
| 1 1 7 5 | 1 3 1 1 | 15 19 | (-) 1022 | 0.047452 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9680
|
||
|
||
|
||
Printed all single excitations greater than 0.197687
|
||
|
||
|
||
Printed all double excitations greater than 0.030326
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 42.5071 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 61.4073 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3130 % / 38.2797 %
|
||
|
||
||T1||/||T2|| : 1.2614
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 7 | | -0.612019 |
|
||
| 3 1 | 1 2 | 3 | | 0.434969 |
|
||
| 5 7 | 1 1 | 14 | | 0.167652 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.612949 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
|
||
Printed all single excitations greater than 0.156726
|
||
|
||
|
||
Printed all double excitations greater than 0.124246
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1272
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.271
|
||
Start vector guessed from diagonal
|
||
... selected element no.736
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.4397455560 39.1774694886
|
||
2 1.4851594511 40.4132444377
|
||
3 1.4925457622 40.6142361866
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -197.650064646150241
|
||
@@ 4 2 -197.604650751010723
|
||
@@ 4 3 -197.597264439924828
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.1775 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.1215 %
|
||
|
||
Double Excitation Contribution : 98.8785 %
|
||
|
||
||T1||/||T2|| : 0.1065
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | 0.074444 |
|
||
| 7 6 | 1 1 | 8 | | 0.074445 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.994090 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9996
|
||
|
||
Printed all single excitations greater than 0.021180
|
||
|
||
Printed all double excitations greater than 0.198875
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.4132 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7191 %
|
||
|
||
Double Excitation Contribution : 5.2809 %
|
||
|
||
||T1||/||T2|| : 4.2351
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.685216 |
|
||
| 3 2 | 1 1 | 3 | | 0.685010 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | -0.063725 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | 0.063747 |
|
||
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.118671 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.118710 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
Printed all single excitations greater than 0.194647
|
||
|
||
Printed all double excitations greater than 0.045961
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.6142 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0572 %
|
||
|
||
Double Excitation Contribution : 6.9428 %
|
||
|
||
||T1||/||T2|| : 3.6611
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.682124 |
|
||
| 3 2 | 1 1 | 3 | | 0.682038 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.076407 |
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | -0.074349 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | -0.074356 |
|
||
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.128529 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | 0.128542 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9902
|
||
|
||
Printed all single excitations greater than 0.192932
|
||
|
||
Printed all double excitations greater than 0.052698
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2533
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.4396451032 39.1747360299
|
||
2 1.4414445428 39.2237012714
|
||
3 1.4847186925 40.4012507853
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -197.650165098915352
|
||
@@ 4 2 -197.648365659345160
|
||
@@ 4 3 -197.605091509640914
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.1747 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.1189 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0283 % / 94.8527 %
|
||
|
||
||T1||/||T2|| : 0.2323
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | -0.154625 |
|
||
| 7 6 | 1 1 | 8 | | 0.154602 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.973708 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9980
|
||
|
||
|
||
Printed all single excitations greater than 0.045250
|
||
|
||
|
||
Printed all double excitations greater than 0.194814
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.2237 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8503 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4482 % / 0.7015 %
|
||
|
||
||T1||/||T2|| : 9.2726
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.661083 |
|
||
| 3 2 | 1 1 | 3 | | 0.661089 |
|
||
| 6 7 | 1 1 | 10 | | 0.238924 |
|
||
| 7 6 | 1 1 | 8 | | 0.238925 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | -0.039075 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | -0.039074 |
|
||
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.043859 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.043857 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9976
|
||
|
||
|
||
Printed all single excitations greater than 0.198847
|
||
|
||
|
||
Printed all double excitations greater than 0.021445
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.4013 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4916 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9599 % / 1.5486 %
|
||
|
||
||T1||/||T2|| : 6.2342
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.695571 |
|
||
| 3 2 | 1 1 | 3 | | 0.695548 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | -0.054903 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | 0.054900 |
|
||
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.037386 |
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | 0.032754 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.032751 |
|
||
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.060596 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | 0.060592 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9922
|
||
|
||
|
||
Printed all single excitations greater than 0.197476
|
||
|
||
|
||
Printed all double excitations greater than 0.031676
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1468
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no.714
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5643468777 15.3566597178
|
||
2 1.1685411582 31.7976224200
|
||
3 1.3859102314 37.7125357865
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.525463324404114
|
||
@@ 5 2 -197.921269043974917
|
||
@@ 5 3 -197.703899970764581
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3567 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1239 %
|
||
|
||
Double Excitation Contribution : 2.8761 %
|
||
|
||
||T1||/||T2|| : 5.8111
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.957651 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.052708 |
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.092454 |
|
||
| 7 1 3 1 | 1 1 1 1 | 15 1 | 15 | 0.048706 |
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.035283 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.035283 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9661
|
||
|
||
Printed all single excitations greater than 0.197103
|
||
|
||
Printed all double excitations greater than 0.033918
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.7976 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.1474 %
|
||
|
||
Double Excitation Contribution : 11.8526 %
|
||
|
||
||T1||/||T2|| : 2.7271
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 1 | 1 | | 0.917359 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.261384 |
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | -0.107949 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | -0.107949 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9660
|
||
|
||
Printed all single excitations greater than 0.187774
|
||
|
||
Printed all double excitations greater than 0.068855
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.7125 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6766 %
|
||
|
||
Double Excitation Contribution : 5.3234 %
|
||
|
||
||T1||/||T2|| : 4.2172
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | -0.687559 |
|
||
| 3 7 | 1 1 | 24 | | 0.687559 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 2 1 2 | 5 7 | 155 | -0.105462 |
|
||
| 5 1 1 1 | 1 2 2 2 | 7 7 | 157 | 0.105462 |
|
||
| 7 1 3 1 | 1 2 1 2 | 15 7 | 165 | 0.070712 |
|
||
| 1 1 5 1 | 1 2 1 2 | 17 7 | 167 | -0.070712 |
|
||
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | 0.048043 |
|
||
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.048043 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9911
|
||
|
||
Printed all single excitations greater than 0.194604
|
||
|
||
Printed all double excitations greater than 0.046145
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2911
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2086362388 5.6772808551
|
||
2 1.0804829096 29.4014355847
|
||
3 1.2864432805 35.0059023695
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.881173963302558
|
||
@@ 5 2 -198.009327292566354
|
||
@@ 5 3 -197.803366921659716
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6773 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6163 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0983 % / 0.2854 %
|
||
|
||
||T1||/||T2|| : 16.1128
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.992638 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 7 | (-) 151 | 0.018806 |
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.014793 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9929
|
||
|
||
|
||
Printed all single excitations greater than 0.199616
|
||
|
||
|
||
Printed all double excitations greater than 0.012389
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.4014 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8015 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2142 % / 0.9843 %
|
||
|
||
||T1||/||T2|| : 9.0794
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 1 | 1 | | -0.980326 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | -0.058255 |
|
||
| 1 1 5 1 | 5 1 1 2 | 21 6 | (-) 146 | -0.022070 |
|
||
| 1 6 5 6 | 3 1 1 1 | 19 21 | (-) 519 | 0.024836 |
|
||
| 1 7 5 7 | 1 1 1 1 | 17 23 | (-) 567 | 0.024836 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
|
||
Printed all single excitations greater than 0.198798
|
||
|
||
|
||
Printed all double excitations greater than 0.021895
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.0059 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8435 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4734 % / 0.6830 %
|
||
|
||
||T1||/||T2|| : 9.2451
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.668676 |
|
||
| 3 7 | 1 1 | 24 | | 0.668676 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 2 1 2 | 5 7 | (-) 155 | 0.041865 |
|
||
| 5 1 1 1 | 1 2 2 2 | 7 7 | (-) 157 | 0.041865 |
|
||
| 7 1 3 1 | 1 2 1 2 | 15 7 | (+) 165 | -0.023399 |
|
||
| 1 1 5 1 | 1 2 1 2 | 17 7 | (+) 167 | -0.023399 |
|
||
| 6 1 1 2 | 1 1 2 1 | 3 5 | (+) 679 | -0.034779 |
|
||
| 7 1 1 3 | 1 1 2 1 | 3 6 | (+) 1059 | -0.034779 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9494
|
||
|
||
|
||
Printed all single excitations greater than 0.198840
|
||
|
||
|
||
Printed all double excitations greater than 0.021508
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
Start vector guessed from diagonal
|
||
... selected element no.146
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2534163327 6.8958091936
|
||
2 1.4608926389 39.7529108867
|
||
3 1.5390140207 41.8787018225
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.836393869461517
|
||
@@ 6 2 -197.628917563238531
|
||
@@ 6 3 -197.550796181413034
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8958 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9093 %
|
||
|
||
Double Excitation Contribution : 6.0907 %
|
||
|
||
||T1||/||T2|| : 3.9266
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 5 | | 0.965972 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.198248 |
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.056067 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
Printed all single excitations greater than 0.193814
|
||
|
||
Printed all double excitations greater than 0.049359
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.7529 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 30.9972 %
|
||
|
||
Double Excitation Contribution : 69.0028 %
|
||
|
||
||T1||/||T2|| : 0.6702
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | 0.162802 |
|
||
| 1 6 | 2 1 | 15 | | 0.406833 |
|
||
| 5 2 | 1 1 | 5 | | -0.145963 |
|
||
| 5 2 | 2 1 | 6 | | 0.308241 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.827139 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9962
|
||
|
||
Printed all single excitations greater than 0.111350
|
||
|
||
Printed all double excitations greater than 0.166136
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 41.8787 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.8735 %
|
||
|
||
Double Excitation Contribution : 14.1265 %
|
||
|
||
||T1||/||T2|| : 2.4655
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 2 1 | 6 | | 0.912118 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.232633 |
|
||
| 5 1 1 2 | 3 2 1 1 | 3 6 | 128 | 0.187419 |
|
||
| 1 1 5 2 | 3 1 1 1 | 19 5 | 119 | -0.125038 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9679
|
||
|
||
Printed all single excitations greater than 0.185336
|
||
|
||
Printed all double excitations greater than 0.075170
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2188348383 5.9547988628
|
||
2 1.4374771836 39.1157439351
|
||
3 1.4975954426 40.7516449800
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.870975363868041
|
||
@@ 6 2 -197.652333018571710
|
||
@@ 6 3 -197.592214759527451
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9548 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5991 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2387 % / 1.1623 %
|
||
|
||
||T1||/||T2|| : 8.3893
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 5 | | 0.988654 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.080777 |
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.028062 |
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.024177 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9926
|
||
|
||
|
||
Printed all single excitations greater than 0.198594
|
||
|
||
|
||
Printed all double excitations greater than 0.023672
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.1157 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 68.7135 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1158 % / 31.1707 %
|
||
|
||
||T1||/||T2|| : 1.4820
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | 0.317345 |
|
||
| 1 6 | 2 1 | 15 | | 0.567925 |
|
||
| 5 2 | 2 1 | 6 | | 0.493920 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.555141 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
|
||
Printed all single excitations greater than 0.165787
|
||
|
||
|
||
Printed all double excitations greater than 0.111869
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.7516 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6032 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2935 % / 5.1032 %
|
||
|
||
||T1||/||T2|| : 4.1868
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | 0.606507 |
|
||
| 5 2 | 2 1 | 6 | | 0.712435 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.211597 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9593
|
||
|
||
|
||
Printed all single excitations greater than 0.194528
|
||
|
||
|
||
Printed all double excitations greater than 0.046462
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no.147
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2534163327 6.8958091936
|
||
2 1.4608926389 39.7529108867
|
||
3 1.5390140207 41.8787018225
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.836393869461517
|
||
@@ 7 2 -197.628917563238531
|
||
@@ 7 3 -197.550796181413034
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8958 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9093 %
|
||
|
||
Double Excitation Contribution : 6.0907 %
|
||
|
||
||T1||/||T2|| : 3.9266
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 6 | | 0.965972 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.198248 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.056067 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
Printed all single excitations greater than 0.193814
|
||
|
||
Printed all double excitations greater than 0.049359
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.7529 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 30.9972 %
|
||
|
||
Double Excitation Contribution : 69.0028 %
|
||
|
||
||T1||/||T2|| : 0.6702
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | 0.162802 |
|
||
| 1 7 | 2 1 | 16 | | 0.406833 |
|
||
| 5 3 | 1 1 | 6 | | -0.145963 |
|
||
| 5 3 | 2 1 | 7 | | 0.308241 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.827139 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9962
|
||
|
||
Printed all single excitations greater than 0.111350
|
||
|
||
Printed all double excitations greater than 0.166136
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 41.8787 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.8735 %
|
||
|
||
Double Excitation Contribution : 14.1265 %
|
||
|
||
||T1||/||T2|| : 2.4655
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 2 1 | 7 | | 0.912118 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 5 2 | 4 1 1 1 | 20 5 | 120 | -0.125038 |
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.232633 |
|
||
| 5 1 1 3 | 4 1 1 1 | 4 6 | 129 | 0.187419 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9679
|
||
|
||
Printed all single excitations greater than 0.185336
|
||
|
||
Printed all double excitations greater than 0.075170
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2188348383 5.9547988628
|
||
2 1.4374771836 39.1157439351
|
||
3 1.4975954426 40.7516449800
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.870975363868070
|
||
@@ 7 2 -197.652333018571710
|
||
@@ 7 3 -197.592214759527451
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9548 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5991 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2387 % / 1.1623 %
|
||
|
||
||T1||/||T2|| : 8.3893
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 6 | | 0.988654 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.080777 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.028062 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.024177 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9926
|
||
|
||
|
||
Printed all single excitations greater than 0.198594
|
||
|
||
|
||
Printed all double excitations greater than 0.023672
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.1157 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 68.7135 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1158 % / 31.1707 %
|
||
|
||
||T1||/||T2|| : 1.4820
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | 0.317345 |
|
||
| 1 7 | 2 1 | 16 | | 0.567925 |
|
||
| 5 3 | 2 1 | 7 | | 0.493920 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.555141 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
|
||
Printed all single excitations greater than 0.165787
|
||
|
||
|
||
Printed all double excitations greater than 0.111869
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.7516 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6032 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2935 % / 5.1032 %
|
||
|
||
||T1||/||T2|| : 4.1868
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | 0.606507 |
|
||
| 5 3 | 2 1 | 7 | | 0.712435 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.211597 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9593
|
||
|
||
|
||
Printed all single excitations greater than 0.194528
|
||
|
||
|
||
Printed all double excitations greater than 0.046462
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1272
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.376
|
||
Start vector guessed from diagonal
|
||
... selected element no.755
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.3789810990 37.5239845043
|
||
2 1.3859108583 37.7125528455
|
||
3 1.5599807431 42.4492353619
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -197.710829103099172
|
||
@@ 8 2 -197.703899343856250
|
||
@@ 8 3 -197.529829458993987
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.5240 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0242 %
|
||
|
||
Double Excitation Contribution : 4.9758 %
|
||
|
||
||T1||/||T2|| : 4.3700
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | -0.688091 |
|
||
| 3 6 | 1 1 | 8 | | 0.688171 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.068272 |
|
||
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.103393 |
|
||
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.103381 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.068280 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9888
|
||
|
||
Printed all single excitations greater than 0.194961
|
||
|
||
Printed all double excitations greater than 0.044613
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.7126 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6766 %
|
||
|
||
Double Excitation Contribution : 5.3234 %
|
||
|
||
||T1||/||T2|| : 4.2172
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.687499 |
|
||
| 3 6 | 1 1 | 8 | | 0.687619 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | -0.070707 |
|
||
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.105468 |
|
||
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | 0.105452 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.070717 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9888
|
||
|
||
Printed all single excitations greater than 0.194604
|
||
|
||
Printed all double excitations greater than 0.046145
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 42.4492 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0499 %
|
||
|
||
Double Excitation Contribution : 98.9501 %
|
||
|
||
||T1||/||T2|| : 0.1030
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | -0.039261 |
|
||
| 3 6 | 1 1 | 8 | | -0.039280 |
|
||
| 6 3 | 1 1 | 5 | | 0.060372 |
|
||
| 7 2 | 1 1 | 3 | | 0.060343 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.702796 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.703106 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9993
|
||
|
||
Printed all single excitations greater than 0.020493
|
||
|
||
Printed all double excitations greater than 0.198947
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2533
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.3425678165 36.5331286814
|
||
2 1.3793597572 37.5342883166
|
||
3 1.5594033321 42.4335232091
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -197.747242385689418
|
||
@@ 8 2 -197.710450444952045
|
||
@@ 8 3 -197.530406870003333
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.5331 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3256 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6751 % / 0.9994 %
|
||
|
||
||T1||/||T2|| : 7.6631
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.693432 |
|
||
| 3 6 | 1 1 | 8 | | 0.693411 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | -0.027908 |
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | -0.028999 |
|
||
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.047310 |
|
||
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.047313 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | -0.027905 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | -0.028997 |
|
||
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.043480 |
|
||
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.043482 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
|
||
Printed all single excitations greater than 0.198319
|
||
|
||
|
||
Printed all double excitations greater than 0.025880
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.5343 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8335 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8604 % / 1.3061 %
|
||
|
||
||T1||/||T2|| : 6.7199
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | -0.698131 |
|
||
| 3 6 | 1 1 | 8 | | 0.698164 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | 0.032992 |
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | 0.034539 |
|
||
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.052383 |
|
||
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | -0.052384 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | -0.032993 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | -0.034539 |
|
||
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.048295 |
|
||
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | 0.048295 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9948
|
||
|
||
|
||
Printed all single excitations greater than 0.197822
|
||
|
||
|
||
Printed all double excitations greater than 0.029438
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 42.4335 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.7156 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0361 % / 94.2483 %
|
||
|
||
||T1||/||T2|| : 0.2462
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 5 | | -0.162824 |
|
||
| 7 2 | 1 1 | 3 | | -0.162839 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.686313 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.686244 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9975
|
||
|
||
|
||
Printed all single excitations greater than 0.047814
|
||
|
||
|
||
Printed all double excitations greater than 0.194200
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 24
|
||
Number of t2 amplitudes : 1517
|
||
Total number of amplitudes in ccsd : 1541
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -199.0898102021405407
|
||
Iter. 1: Coupled cluster CCSD energy : -199.0803258422672570
|
||
Iter. 2: Coupled cluster CCSD energy : -199.0891788720036573
|
||
Iter. 3: Coupled cluster CCSD energy : -199.0916869714115762
|
||
Iter. 4: Coupled cluster CCSD energy : -199.0920473991588437
|
||
Iter. 5: Coupled cluster CCSD energy : -199.0921147151972264
|
||
Iter. 6: Coupled cluster CCSD energy : -199.0920666765788098
|
||
Iter. 7: Coupled cluster CCSD energy : -199.0920751586298252
|
||
Iter. 8: Coupled cluster CCSD energy : -199.0920709757953091
|
||
Iter. 9: Coupled cluster CCSD energy : -199.0920703940902285
|
||
Iter. 10: Coupled cluster CCSD energy : -199.0920702750084104
|
||
Iter. 11: Coupled cluster CCSD energy : -199.0920701762077556
|
||
Iter. 12: Coupled cluster CCSD energy : -199.0920701768953620
|
||
|
||
CCSD energy converged to within 0.10D-07 is -199.092070176895
|
||
Final 2-norm of the CC vector function: 9.07593068D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.6767791646
|
||
|
||
Total RSTAR energy: -199.0898102021
|
||
|
||
Total CCSD energy: -199.0920701769
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
Gamma-intermediate calculated
|
||
BF-intermediate calculated
|
||
C-intermediate calculated
|
||
D-intermediate calculated
|
||
|
||
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating triplet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
Triplet D and CD intermediate calculated
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+---------------------------+
|
||
! CCSD Excitation Energies !
|
||
+---------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1541
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3875410572 10.5455286034
|
||
2 0.3931242889 10.6974560681
|
||
3 0.8130303667 22.1236816831
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.704529119740442
|
||
@@ 1 2 -198.698945887975100
|
||
@@ 1 3 -198.279039810178858
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5455 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0605 %
|
||
|
||
Double Excitation Contribution : 99.9395 %
|
||
|
||
||T1||/||T2|| : 0.0246
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | -0.008022 |
|
||
| 3 3 | 1 1 | 13 | | 0.008022 |
|
||
| 6 6 | 1 1 | 21 | | 0.013972 |
|
||
| 6 6 | 2 1 | 22 | | 0.005836 |
|
||
| 7 7 | 1 1 | 23 | | -0.013972 |
|
||
| 7 7 | 2 1 | 24 | | -0.005836 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.597151 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.597151 |
|
||
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.362738 |
|
||
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.362738 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9884
|
||
|
||
Printed all single excitations greater than 0.004919
|
||
|
||
Printed all double excitations greater than 0.199940
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6975 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2166 %
|
||
|
||
Double Excitation Contribution : 99.7834 %
|
||
|
||
||T1||/||T2|| : 0.0466
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 15 | | -0.038896 |
|
||
| 6 6 | 1 1 | 21 | | 0.014032 |
|
||
| 7 7 | 1 1 | 23 | | 0.014032 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.588688 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.588688 |
|
||
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.374499 |
|
||
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.374499 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
Printed all single excitations greater than 0.009307
|
||
|
||
Printed all double excitations greater than 0.199783
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1237 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 37.8170 %
|
||
|
||
Double Excitation Contribution : 62.1830 %
|
||
|
||
||T1||/||T2|| : 0.7798
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 15 | | 0.601494 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.694710 |
|
||
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.191411 |
|
||
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.191411 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9580
|
||
|
||
Printed all single excitations greater than 0.122991
|
||
|
||
Printed all double excitations greater than 0.157712
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3058
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8815951549 23.9894244769
|
||
2 1.3579590307 36.9519449258
|
||
3 1.4380976838 39.1326286040
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.210475022022194
|
||
@@ 1 2 -197.734111146195829
|
||
@@ 1 3 -197.653972493144778
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.9894 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3054 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1385 % / 1.5561 %
|
||
|
||
||T1||/||T2|| : 7.6165
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 15 | | 0.983858 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.084478 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
|
||
Printed all single excitations greater than 0.198298
|
||
|
||
|
||
Printed all double excitations greater than 0.026035
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.9519 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1610 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1159 % / 0.7230 %
|
||
|
||
||T1||/||T2|| : 10.8715
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | 0.579674 |
|
||
| 3 3 | 1 1 | 13 | | 0.579674 |
|
||
| 6 6 | 1 1 | 21 | | 0.379236 |
|
||
| 7 7 | 1 1 | 23 | | 0.379236 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.033113 |
|
||
| 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | 0.033113 |
|
||
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | -0.020963 |
|
||
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | -0.032856 |
|
||
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | -0.032856 |
|
||
| 5 6 2 1 | 1 1 1 2 | 5 3 | (-) 1084 | 0.020207 |
|
||
| 5 7 3 1 | 1 1 1 2 | 6 3 | (-) 1279 | 0.020207 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
|
||
Printed all single excitations greater than 0.199159
|
||
|
||
|
||
Printed all double excitations greater than 0.018319
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.1326 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9516 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1362 % / 0.9122 %
|
||
|
||
||T1||/||T2|| : 9.7152
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | 0.619564 |
|
||
| 3 3 | 1 1 | 13 | | -0.619564 |
|
||
| 6 6 | 1 1 | 21 | | 0.332804 |
|
||
| 7 7 | 1 1 | 23 | | -0.332804 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 6 1 | 1 1 1 2 | 13 3 | (+) 381 | -0.020820 |
|
||
| 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.036096 |
|
||
| 5 3 7 1 | 1 1 1 2 | 14 3 | (+) 584 | 0.020820 |
|
||
| 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | -0.036096 |
|
||
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | -0.039841 |
|
||
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | 0.039841 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9979
|
||
|
||
|
||
Printed all single excitations greater than 0.198949
|
||
|
||
|
||
Printed all double excitations greater than 0.020478
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1399112252 3.8071781046
|
||
2 0.8313976926 22.6234820438
|
||
3 1.2790147247 34.8037610850
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.952158951681042
|
||
@@ 2 2 -198.260672484325312
|
||
@@ 2 3 -197.813055452158125
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8072 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5222 %
|
||
|
||
Double Excitation Contribution : 8.4778 %
|
||
|
||
||T1||/||T2|| : 3.2856
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.953330 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.257069 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9874
|
||
|
||
Printed all single excitations greater than 0.191334
|
||
|
||
Printed all double excitations greater than 0.058233
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6235 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 7.4386 %
|
||
|
||
Double Excitation Contribution : 92.5614 %
|
||
|
||
||T1||/||T2|| : 0.2835
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 6 | | 0.087528 |
|
||
| 5 6 | 1 1 | 13 | | -0.250431 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.924353 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9617
|
||
|
||
Printed all single excitations greater than 0.054547
|
||
|
||
Printed all double excitations greater than 0.192418
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.8038 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.1557 %
|
||
|
||
Double Excitation Contribution : 98.8443 %
|
||
|
||
||T1||/||T2|| : 0.1081
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 6 | | 0.072081 |
|
||
| 5 6 | 1 1 | 13 | | -0.048722 |
|
||
| 5 6 | 2 1 | 14 | | -0.030447 |
|
||
| 5 6 | 3 1 | 15 | | -0.045907 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.808113 |
|
||
| 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.538377 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
Printed all single excitations greater than 0.021501
|
||
|
||
Printed all double excitations greater than 0.198841
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0973609810 2.6493270605
|
||
2 0.7691561140 20.9298025351
|
||
3 1.2152334269 33.0681836829
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.994709195915959
|
||
@@ 2 2 -198.322914062911281
|
||
@@ 2 3 -197.876836750041377
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.6493 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2770 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1378 % / 1.5852 %
|
||
|
||
||T1||/||T2|| : 7.5523
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.986614 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.028599 |
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.102848 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
|
||
Printed all single excitations greater than 0.198269
|
||
|
||
|
||
Printed all double excitations greater than 0.026253
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9298 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 16.3400 %
|
||
|
||
Double Excitation Contribution (+/-): 1.5552 % / 82.1048 %
|
||
|
||
||T1||/||T2|| : 0.4419
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 6 | | -0.171306 |
|
||
| 5 6 | 1 1 | 13 | | 0.350057 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.877155 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9598
|
||
|
||
|
||
Printed all single excitations greater than 0.080846
|
||
|
||
|
||
Printed all double excitations greater than 0.182932
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.0682 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.0244 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5929 % / 96.3827 %
|
||
|
||
||T1||/||T2|| : 0.1766
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 6 | | -0.101105 |
|
||
| 5 6 | 1 1 | 13 | | 0.086140 |
|
||
| 5 6 | 2 1 | 14 | | 0.041935 |
|
||
| 5 6 | 3 1 | 15 | | 0.089261 |
|
||
| 5 6 | 5 1 | 17 | | -0.040348 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.882936 |
|
||
| 5 5 2 1 | 2 6 1 1 | 6 6 | (-) 766 | -0.386483 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
|
||
Printed all single excitations greater than 0.034782
|
||
|
||
|
||
Printed all double excitations greater than 0.196952
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1399112252 3.8071781046
|
||
2 0.8313976926 22.6234820438
|
||
3 1.2790147247 34.8037610850
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.952158951681042
|
||
@@ 3 2 -198.260672484325312
|
||
@@ 3 3 -197.813055452158153
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8072 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5222 %
|
||
|
||
Double Excitation Contribution : 8.4778 %
|
||
|
||
||T1||/||T2|| : 3.2856
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.953330 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.257069 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9874
|
||
|
||
Printed all single excitations greater than 0.191334
|
||
|
||
Printed all double excitations greater than 0.058233
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6235 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 7.4386 %
|
||
|
||
Double Excitation Contribution : 92.5614 %
|
||
|
||
||T1||/||T2|| : 0.2835
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 7 | | 0.087528 |
|
||
| 5 7 | 1 1 | 14 | | -0.250431 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.924353 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9617
|
||
|
||
Printed all single excitations greater than 0.054547
|
||
|
||
Printed all double excitations greater than 0.192418
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.8038 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.1557 %
|
||
|
||
Double Excitation Contribution : 98.8443 %
|
||
|
||
||T1||/||T2|| : 0.1081
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 7 | | 0.072081 |
|
||
| 5 7 | 1 1 | 14 | | -0.048722 |
|
||
| 5 7 | 2 1 | 15 | | -0.030447 |
|
||
| 5 7 | 3 1 | 16 | | -0.045907 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.808113 |
|
||
| 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.538377 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
Printed all single excitations greater than 0.021501
|
||
|
||
Printed all double excitations greater than 0.198841
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0973609810 2.6493270605
|
||
2 0.7691561140 20.9298025351
|
||
3 1.2152334269 33.0681836829
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.994709195915959
|
||
@@ 3 2 -198.322914062911281
|
||
@@ 3 3 -197.876836750041377
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.6493 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2770 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1378 % / 1.5852 %
|
||
|
||
||T1||/||T2|| : 7.5523
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.986614 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.102848 |
|
||
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.028599 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
|
||
Printed all single excitations greater than 0.198269
|
||
|
||
|
||
Printed all double excitations greater than 0.026253
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9298 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 16.3400 %
|
||
|
||
Double Excitation Contribution (+/-): 1.5552 % / 82.1048 %
|
||
|
||
||T1||/||T2|| : 0.4419
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 7 | | -0.171306 |
|
||
| 5 7 | 1 1 | 14 | | 0.350057 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.877155 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9598
|
||
|
||
|
||
Printed all single excitations greater than 0.080846
|
||
|
||
|
||
Printed all double excitations greater than 0.182932
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.0682 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.0244 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5929 % / 96.3827 %
|
||
|
||
||T1||/||T2|| : 0.1766
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 7 | | -0.101105 |
|
||
| 5 7 | 1 1 | 14 | | 0.086140 |
|
||
| 5 7 | 2 1 | 15 | | 0.041935 |
|
||
| 5 7 | 3 1 | 16 | | 0.089261 |
|
||
| 5 7 | 5 1 | 18 | | -0.040348 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.882936 |
|
||
| 3 5 5 1 | 1 1 1 2 | 12 7 | (-) 791 | -0.386483 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
|
||
Printed all single excitations greater than 0.034782
|
||
|
||
|
||
Printed all double excitations greater than 0.196952
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1272
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3875407278 10.5455196422
|
||
2 0.9075011937 24.6943636516
|
||
3 1.4938340290 40.6492917095
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.704529449058782
|
||
@@ 4 2 -198.184568983240098
|
||
@@ 4 3 -197.598236147879959
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5455 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0306 %
|
||
|
||
Double Excitation Contribution : 99.9694 %
|
||
|
||
||T1||/||T2|| : 0.0175
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.005703 |
|
||
| 3 2 | 1 1 | 3 | | -0.005703 |
|
||
| 6 7 | 1 1 | 10 | | 0.009933 |
|
||
| 6 7 | 2 1 | 11 | | 0.004149 |
|
||
| 7 6 | 1 1 | 8 | | 0.009933 |
|
||
| 7 6 | 2 1 | 9 | | 0.004149 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.849126 |
|
||
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | -0.515798 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9937
|
||
|
||
Printed all single excitations greater than 0.003497
|
||
|
||
Printed all double excitations greater than 0.199969
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.6944 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1467 %
|
||
|
||
Double Excitation Contribution : 99.8533 %
|
||
|
||
||T1||/||T2|| : 0.0383
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.022028 |
|
||
| 3 2 | 1 1 | 3 | | 0.022028 |
|
||
| 6 7 | 1 1 | 10 | | 0.014471 |
|
||
| 7 6 | 1 1 | 8 | | 0.014471 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.499553 |
|
||
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.835203 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9739
|
||
|
||
Printed all single excitations greater than 0.007660
|
||
|
||
Printed all double excitations greater than 0.199853
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.6493 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1996 %
|
||
|
||
Double Excitation Contribution : 3.8004 %
|
||
|
||
||T1||/||T2|| : 5.0312
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.648693 |
|
||
| 3 2 | 1 1 | 3 | | 0.648693 |
|
||
| 6 7 | 1 1 | 10 | | -0.245334 |
|
||
| 7 6 | 1 1 | 8 | | 0.245334 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | 0.048276 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | -0.048276 |
|
||
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.099631 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.099631 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9932
|
||
|
||
Printed all single excitations greater than 0.196163
|
||
|
||
Printed all double excitations greater than 0.038989
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2533
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3780439160 10.2870982457
|
||
2 0.8254341002 22.4612044399
|
||
3 1.4380976844 39.1326286225
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.714026260923589
|
||
@@ 4 2 -198.266636076718640
|
||
@@ 4 3 -197.653972492465954
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2871 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1205 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0402 % / 99.8393 %
|
||
|
||
||T1||/||T2|| : 0.0347
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.009601 |
|
||
| 3 2 | 1 1 | 3 | | -0.009601 |
|
||
| 6 7 | 1 1 | 10 | | -0.020541 |
|
||
| 6 7 | 2 1 | 11 | | -0.008600 |
|
||
| 7 6 | 1 1 | 8 | | 0.020541 |
|
||
| 7 6 | 2 1 | 9 | | 0.008600 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.872115 |
|
||
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.473558 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9930
|
||
|
||
|
||
Printed all single excitations greater than 0.006943
|
||
|
||
|
||
Printed all double excitations greater than 0.199879
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4612 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5034 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0670 % / 99.4295 %
|
||
|
||
||T1||/||T2|| : 0.0711
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.041418 |
|
||
| 3 2 | 1 1 | 3 | | 0.041418 |
|
||
| 6 7 | 1 1 | 10 | | -0.025521 |
|
||
| 7 6 | 1 1 | 8 | | 0.025521 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.456017 |
|
||
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.857919 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9740
|
||
|
||
|
||
Printed all single excitations greater than 0.014190
|
||
|
||
|
||
Printed all double excitations greater than 0.199496
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.1326 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9516 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1362 % / 0.9122 %
|
||
|
||
||T1||/||T2|| : 9.7152
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.619564 |
|
||
| 3 2 | 1 1 | 3 | | 0.619564 |
|
||
| 6 7 | 1 1 | 10 | | 0.332804 |
|
||
| 7 6 | 1 1 | 8 | | 0.332804 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | -0.020820 |
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | -0.036096 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | -0.020820 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | 0.036096 |
|
||
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.039841 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.039841 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9979
|
||
|
||
|
||
Printed all single excitations greater than 0.198949
|
||
|
||
|
||
Printed all double excitations greater than 0.020478
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1468
|
||
Converging for 3 roots.
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5635623468 15.3353115448
|
||
2 0.8763291951 23.8461304233
|
||
3 0.9075904831 24.6967933418
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.528507830105696
|
||
@@ 5 2 -198.215740981758756
|
||
@@ 5 3 -198.184479693761972
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3353 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4430 %
|
||
|
||
Double Excitation Contribution : 5.5570 %
|
||
|
||
||T1||/||T2|| : 4.1226
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.941770 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.077778 |
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.138810 |
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.081789 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.081789 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9621
|
||
|
||
Printed all single excitations greater than 0.194364
|
||
|
||
Printed all double excitations greater than 0.047146
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8461 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1545 %
|
||
|
||
Double Excitation Contribution : 99.8455 %
|
||
|
||
||T1||/||T2|| : 0.0393
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.022737 |
|
||
| 3 7 | 1 1 | 24 | | -0.022737 |
|
||
| 6 2 | 1 1 | 13 | | 0.014727 |
|
||
| 7 3 | 1 1 | 15 | | -0.014727 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.687403 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | -0.687403 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9729
|
||
|
||
Printed all single excitations greater than 0.007861
|
||
|
||
Printed all double excitations greater than 0.199845
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.6968 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 7.6305 %
|
||
|
||
Double Excitation Contribution : 92.3695 %
|
||
|
||
||T1||/||T2|| : 0.2874
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 1 | 1 | | -0.266921 |
|
||
| 5 1 | 1 2 | 7 | | -0.056566 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.648348 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.648348 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9566
|
||
|
||
Printed all single excitations greater than 0.055247
|
||
|
||
Printed all double excitations greater than 0.192218
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2911
|
||
Converging for 3 roots.
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1995473655 5.4299600308
|
||
2 0.4178188487 11.3694292222
|
||
3 1.0642379186 28.9593868948
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.892522811392666
|
||
@@ 5 2 -198.674251328192582
|
||
@@ 5 3 -198.027832258260162
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4300 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5725 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0907 % / 0.3369 %
|
||
|
||
||T1||/||T2|| : 15.2610
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.992215 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.013194 |
|
||
| 5 1 1 1 | 1 4 2 2 | 7 9 | (-) 207 | 0.013221 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
|
||
Printed all single excitations greater than 0.199572
|
||
|
||
|
||
Printed all double excitations greater than 0.013077
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3694 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3330 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0390 % / 99.6280 %
|
||
|
||
||T1||/||T2|| : 0.0578
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.019288 |
|
||
| 3 7 | 1 1 | 24 | | 0.019288 |
|
||
| 5 1 | 1 1 | 1 | | 0.020996 |
|
||
| 5 1 | 1 2 | 7 | | 0.039503 |
|
||
| 6 2 | 1 1 | 13 | | -0.013936 |
|
||
| 7 3 | 1 1 | 15 | | -0.013936 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | 0.702008 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | 0.702008 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9944
|
||
|
||
|
||
Printed all single excitations greater than 0.011542
|
||
|
||
|
||
Printed all double excitations greater than 0.199667
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.9594 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3346 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1140 % / 2.5515 %
|
||
|
||
||T1||/||T2|| : 6.0430
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 1 | 1 | | -0.973635 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | -0.129677 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9822
|
||
|
||
|
||
Printed all single excitations greater than 0.197317
|
||
|
||
|
||
Printed all double excitations greater than 0.032652
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
Converging for 3 roots.
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2282695804 6.2115312557
|
||
2 0.7452503811 20.2792944531
|
||
3 1.2681105466 34.5070433052
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.863800596496219
|
||
@@ 6 2 -198.346819795781187
|
||
@@ 6 3 -197.823959630260958
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2115 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.5960 %
|
||
|
||
Double Excitation Contribution : 15.4040 %
|
||
|
||
||T1||/||T2|| : 2.3435
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 5 | | 0.916831 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.365287 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9869
|
||
|
||
Printed all single excitations greater than 0.183952
|
||
|
||
Printed all double excitations greater than 0.078496
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2793 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.0709 %
|
||
|
||
Double Excitation Contribution : 84.9291 %
|
||
|
||
||T1||/||T2|| : 0.4213
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 15 | | 0.092571 |
|
||
| 5 2 | 1 1 | 5 | | -0.371957 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.891468 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9704
|
||
|
||
Printed all single excitations greater than 0.077642
|
||
|
||
Printed all double excitations greater than 0.184314
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.5070 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.3894 %
|
||
|
||
Double Excitation Contribution : 98.6106 %
|
||
|
||
||T1||/||T2|| : 0.1187
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 15 | | 0.096699 |
|
||
| 5 2 | 1 1 | 5 | | -0.046067 |
|
||
| 5 2 | 3 1 | 7 | | -0.033120 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.677969 |
|
||
| 1 1 6 1 | 3 1 1 2 | 16 6 | 586 | 0.709479 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
Printed all single excitations greater than 0.023575
|
||
|
||
Printed all double excitations greater than 0.198606
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
Converging for 3 roots.
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2077673234 5.6536364627
|
||
2 0.6651890749 18.1007154888
|
||
3 1.2906443704 35.1202198403
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.884302853518193
|
||
@@ 6 2 -198.426881102014676
|
||
@@ 6 3 -197.801425806536599
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6536 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0924 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1137 % / 2.7939 %
|
||
|
||
||T1||/||T2|| : 5.7787
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 5 | | 0.981071 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.151462 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9927
|
||
|
||
|
||
Printed all single excitations greater than 0.197071
|
||
|
||
|
||
Printed all double excitations greater than 0.034103
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1007 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 30.1811 %
|
||
|
||
Double Excitation Contribution (+/-): 1.1583 % / 68.6605 %
|
||
|
||
||T1||/||T2|| : 0.6575
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 15 | | 0.176377 |
|
||
| 5 2 | 1 1 | 5 | | -0.511148 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.803190 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9682
|
||
|
||
|
||
Printed all single excitations greater than 0.109875
|
||
|
||
|
||
Printed all double excitations greater than 0.167115
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.1202 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.2721 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6545 % / 94.0733 %
|
||
|
||
||T1||/||T2|| : 0.2359
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | -0.055717 |
|
||
| 1 6 | 2 1 | 15 | | 0.192882 |
|
||
| 5 2 | 2 1 | 6 | | -0.053356 |
|
||
| 5 2 | 3 1 | 7 | | -0.066124 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.631451 |
|
||
| 1 1 6 1 | 3 1 1 2 | 16 6 | (-) 586 | -0.718634 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
|
||
Printed all single excitations greater than 0.045922
|
||
|
||
|
||
Printed all double excitations greater than 0.194656
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
Converging for 3 roots.
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2282695804 6.2115312557
|
||
2 0.7452503811 20.2792944531
|
||
3 1.2681105466 34.5070433052
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.863800596496219
|
||
@@ 7 2 -198.346819795781187
|
||
@@ 7 3 -197.823959630260958
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2115 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.5960 %
|
||
|
||
Double Excitation Contribution : 15.4040 %
|
||
|
||
||T1||/||T2|| : 2.3435
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 6 | | 0.916831 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.365287 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9869
|
||
|
||
Printed all single excitations greater than 0.183952
|
||
|
||
Printed all double excitations greater than 0.078496
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2793 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.0709 %
|
||
|
||
Double Excitation Contribution : 84.9291 %
|
||
|
||
||T1||/||T2|| : 0.4213
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 16 | | 0.092571 |
|
||
| 5 3 | 1 1 | 6 | | -0.371957 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.891468 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9704
|
||
|
||
Printed all single excitations greater than 0.077642
|
||
|
||
Printed all double excitations greater than 0.184314
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.5070 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.3894 %
|
||
|
||
Double Excitation Contribution : 98.6106 %
|
||
|
||
||T1||/||T2|| : 0.1187
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 16 | | 0.096699 |
|
||
| 5 3 | 1 1 | 6 | | -0.046067 |
|
||
| 5 3 | 3 1 | 8 | | -0.033120 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.677969 |
|
||
| 7 1 1 1 | 2 3 1 2 | 2 8 | 819 | 0.709479 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
Printed all single excitations greater than 0.023575
|
||
|
||
Printed all double excitations greater than 0.198606
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
Converging for 3 roots.
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2077673234 5.6536364627
|
||
2 0.6651890749 18.1007154888
|
||
3 1.2906443704 35.1202198403
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.884302853518193
|
||
@@ 7 2 -198.426881102014647
|
||
@@ 7 3 -197.801425806536571
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6536 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0924 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1137 % / 2.7939 %
|
||
|
||
||T1||/||T2|| : 5.7787
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 6 | | 0.981071 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.151462 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9927
|
||
|
||
|
||
Printed all single excitations greater than 0.197071
|
||
|
||
|
||
Printed all double excitations greater than 0.034103
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1007 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 30.1811 %
|
||
|
||
Double Excitation Contribution (+/-): 1.1583 % / 68.6605 %
|
||
|
||
||T1||/||T2|| : 0.6575
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 16 | | 0.176377 |
|
||
| 5 3 | 1 1 | 6 | | -0.511148 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.803190 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9682
|
||
|
||
|
||
Printed all single excitations greater than 0.109875
|
||
|
||
|
||
Printed all double excitations greater than 0.167115
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.1202 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.2721 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6545 % / 94.0733 %
|
||
|
||
||T1||/||T2|| : 0.2359
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | -0.055717 |
|
||
| 1 7 | 2 1 | 16 | | 0.192882 |
|
||
| 5 3 | 2 1 | 7 | | -0.053356 |
|
||
| 5 3 | 3 1 | 8 | | -0.066124 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.631451 |
|
||
| 7 1 1 1 | 2 3 1 2 | 2 8 | (-) 819 | -0.718634 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
|
||
Printed all single excitations greater than 0.045922
|
||
|
||
|
||
Printed all double excitations greater than 0.194656
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1272
|
||
Converging for 3 roots.
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4134504414 11.2505588122
|
||
2 0.8763292032 23.8461306413
|
||
3 1.3958217129 37.9822409170
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.678619735515582
|
||
@@ 8 2 -198.215740973745085
|
||
@@ 8 3 -197.696248464044061
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2506 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0331 %
|
||
|
||
Double Excitation Contribution : 99.9669 %
|
||
|
||
||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 | 1 1 | 10 | | 0.009676 |
|
||
| 3 6 | 1 1 | 8 | | -0.009676 |
|
||
| 6 3 | 1 1 | 5 | | -0.007078 |
|
||
| 7 2 | 1 1 | 3 | | 0.007078 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.703273 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.703273 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9947
|
||
|
||
Printed all single excitations greater than 0.003639
|
||
|
||
Printed all double excitations greater than 0.199967
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8461 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1545 %
|
||
|
||
Double Excitation Contribution : 99.8455 %
|
||
|
||
||T1||/||T2|| : 0.0393
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.022737 |
|
||
| 3 6 | 1 1 | 8 | | 0.022737 |
|
||
| 6 3 | 1 1 | 5 | | 0.014731 |
|
||
| 7 2 | 1 1 | 3 | | 0.014731 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.687402 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.687402 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9729
|
||
|
||
Printed all single excitations greater than 0.007861
|
||
|
||
Printed all double excitations greater than 0.199845
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.9822 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2532 %
|
||
|
||
Double Excitation Contribution : 3.7468 %
|
||
|
||
||T1||/||T2|| : 5.0685
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | -0.685314 |
|
||
| 3 6 | 1 1 | 8 | | 0.685313 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.042906 |
|
||
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.091286 |
|
||
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.091286 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.042906 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
Printed all single excitations greater than 0.196217
|
||
|
||
Printed all double excitations greater than 0.038713
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2533
|
||
Converging for 3 roots.
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4159615753 11.3188902433
|
||
2 0.7875282608 21.4297340800
|
||
3 1.3528566937 36.8131032739
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.676108601550993
|
||
@@ 8 2 -198.304541916126993
|
||
@@ 8 3 -197.739213483172932
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3189 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1313 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0390 % / 99.8297 %
|
||
|
||
||T1||/||T2|| : 0.0363
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.019210 |
|
||
| 3 6 | 1 1 | 8 | | 0.019210 |
|
||
| 6 3 | 1 1 | 5 | | -0.014054 |
|
||
| 7 2 | 1 1 | 3 | | -0.014054 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.702796 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.702796 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9945
|
||
|
||
|
||
Printed all single excitations greater than 0.007246
|
||
|
||
|
||
Printed all double excitations greater than 0.199869
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4297 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5141 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0687 % / 99.4172 %
|
||
|
||
||T1||/||T2|| : 0.0719
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.040837 |
|
||
| 3 6 | 1 1 | 8 | | -0.040837 |
|
||
| 6 3 | 1 1 | 5 | | 0.027437 |
|
||
| 7 2 | 1 1 | 3 | | -0.027437 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.685909 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.685909 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9725
|
||
|
||
|
||
Printed all single excitations greater than 0.014340
|
||
|
||
|
||
Printed all double excitations greater than 0.199485
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.8131 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8553 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2851 % / 0.8596 %
|
||
|
||
||T1||/||T2|| : 9.2929
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.683548 |
|
||
| 3 6 | 1 1 | 8 | | 0.683548 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.042476 |
|
||
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.042476 |
|
||
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.028675 |
|
||
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.028675 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9694
|
||
|
||
|
||
Printed all single excitations greater than 0.198852
|
||
|
||
|
||
Printed all double excitations greater than 0.021398
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 24
|
||
Number of t2 amplitudes : 1517
|
||
Total number of amplitudes in ccsd : 1541
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -199.0920701768953620
|
||
Iter. 1: Coupled cluster CC3 energy : -199.1022589005300176
|
||
Iter. 2: Coupled cluster CC3 energy : -199.1016164613550075
|
||
Iter. 3: Coupled cluster CC3 energy : -199.1027565480208921
|
||
Iter. 4: Coupled cluster CC3 energy : -199.1028692169160479
|
||
Iter. 5: Coupled cluster CC3 energy : -199.1028290658219646
|
||
Iter. 6: Coupled cluster CC3 energy : -199.1028481595496373
|
||
Iter. 7: Coupled cluster CC3 energy : -199.1028443786508433
|
||
Iter. 8: Coupled cluster CC3 energy : -199.1028452992579219
|
||
Iter. 9: Coupled cluster CC3 energy : -199.1028449867153540
|
||
Iter. 10: Coupled cluster CC3 energy : -199.1028448227702654
|
||
Iter. 11: Coupled cluster CC3 energy : -199.1028448258316814
|
||
|
||
CC3 energy converged to within 0.10D-07 is -199.102844825832
|
||
Final 2-norm of the CC vector function: 8.51806516D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.6767791646
|
||
|
||
Total RSTAR energy: -199.0920701769
|
||
|
||
Total CC3 energy: -199.1028448258
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
Gamma-intermediate calculated
|
||
BF-intermediate calculated
|
||
C-intermediate calculated
|
||
D-intermediate calculated
|
||
|
||
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating triplet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
Triplet D and CD intermediate calculated
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+--------------------------+
|
||
! CC3 Excitation Energies !
|
||
+--------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1541
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.813030
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2759254992 7.5083147731
|
||
2 0.2853683820 7.7652686839
|
||
3 0.7095300509 19.3072948242
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.826919326593099
|
||
@@ 1 2 -198.817476443834579
|
||
@@ 1 3 -198.393314774908902
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5083 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0474 %
|
||
|
||
Double Excitation Contribution : 99.9526 %
|
||
|
||
||T1||/||T2|| : 0.0218
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | -0.006627 |
|
||
| 3 3 | 1 1 | 13 | | 0.006627 |
|
||
| 6 6 | 1 1 | 21 | | 0.012325 |
|
||
| 6 6 | 2 1 | 22 | | 0.005854 |
|
||
| 7 7 | 1 1 | 23 | | -0.012325 |
|
||
| 7 7 | 2 1 | 24 | | -0.005854 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.616165 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.616165 |
|
||
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.329882 |
|
||
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.329882 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
Printed all single excitations greater than 0.004352
|
||
|
||
Printed all double excitations greater than 0.199953
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7653 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1682 %
|
||
|
||
Double Excitation Contribution : 99.8318 %
|
||
|
||
||T1||/||T2|| : 0.0410
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 15 | | -0.034078 |
|
||
| 6 6 | 1 1 | 21 | | 0.012402 |
|
||
| 7 7 | 1 1 | 23 | | 0.012402 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.600468 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.600468 |
|
||
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.355402 |
|
||
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.355402 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
Printed all single excitations greater than 0.008202
|
||
|
||
Printed all double excitations greater than 0.199832
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3073 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 18.2661 %
|
||
|
||
Double Excitation Contribution : 81.7339 %
|
||
|
||
||T1||/||T2|| : 0.4727
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 15 | | 0.414282 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.199515 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.199515 |
|
||
| 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.626105 |
|
||
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.384327 |
|
||
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.384327 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9688
|
||
|
||
Printed all single excitations greater than 0.085478
|
||
|
||
Printed all double excitations greater than 0.180814
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.709530
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.278277 7.572310
|
||
2 0.287571 7.825216
|
||
3 0.712813 19.396621
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.712813
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.278205 7.570352
|
||
2 0.287503 7.823359
|
||
3 0.712716 19.393998
|
||
|
||
Converged root to diff. 0.000096 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -198.390128483529963
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5704 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0477 %
|
||
|
||
Double Excitation Contribution : 99.9523 %
|
||
|
||
||T1||/||T2|| : 0.0218
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | -0.006664 |
|
||
| 3 3 | 1 1 | 13 | | 0.006664 |
|
||
| 6 6 | 1 1 | 21 | | 0.012365 |
|
||
| 6 6 | 2 1 | 22 | | 0.005847 |
|
||
| 7 7 | 1 1 | 23 | | -0.012365 |
|
||
| 7 7 | 2 1 | 24 | | -0.005847 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.615359 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.615359 |
|
||
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.331356 |
|
||
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.331356 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
Printed all single excitations greater than 0.004366
|
||
|
||
Printed all double excitations greater than 0.199952
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8234 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1683 %
|
||
|
||
Double Excitation Contribution : 99.8317 %
|
||
|
||
||T1||/||T2|| : 0.0411
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 15 | | -0.034061 |
|
||
| 6 6 | 1 1 | 21 | | 0.012439 |
|
||
| 7 7 | 1 1 | 23 | | 0.012439 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.599937 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.599937 |
|
||
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.356304 |
|
||
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.356304 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
Printed all single excitations greater than 0.008206
|
||
|
||
Printed all double excitations greater than 0.199832
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3940 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 18.7509 %
|
||
|
||
Double Excitation Contribution : 81.2491 %
|
||
|
||
||T1||/||T2|| : 0.4804
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 15 | | 0.419768 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.195938 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.195938 |
|
||
| 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.632973 |
|
||
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.377282 |
|
||
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.377282 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9687
|
||
|
||
Printed all single excitations greater than 0.086605
|
||
|
||
Printed all double excitations greater than 0.180277
|
||
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= 0.287503
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.286859 7.805838
|
||
2 0.295660 8.045320
|
||
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= 0.295660
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.286706 7.801667
|
||
2 0.295515 8.041378
|
||
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= 0.295515
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.286709 7.801740
|
||
2 0.295518 8.041447
|
||
|
||
Converged root to diff. -0.000003 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -198.807327083535313
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8017 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0487 %
|
||
|
||
Double Excitation Contribution : 99.9513 %
|
||
|
||
||T1||/||T2|| : 0.0221
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | -0.006803 |
|
||
| 3 3 | 1 1 | 13 | | 0.006803 |
|
||
| 6 6 | 1 1 | 21 | | 0.012507 |
|
||
| 6 6 | 2 1 | 22 | | 0.005825 |
|
||
| 7 7 | 1 1 | 23 | | -0.012507 |
|
||
| 7 7 | 2 1 | 24 | | -0.005825 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.612685 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.612685 |
|
||
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.336195 |
|
||
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.336195 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
Printed all single excitations greater than 0.004415
|
||
|
||
Printed all double excitations greater than 0.199951
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0414 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1693 %
|
||
|
||
Double Excitation Contribution : 99.8307 %
|
||
|
||
||T1||/||T2|| : 0.0412
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 15 | | -0.034054 |
|
||
| 6 6 | 1 1 | 21 | | 0.012564 |
|
||
| 7 7 | 1 1 | 23 | | 0.012564 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.598129 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.598129 |
|
||
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.359351 |
|
||
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.359351 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
Printed all single excitations greater than 0.008228
|
||
|
||
Printed all double excitations greater than 0.199831
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.286709
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.286874 7.806237
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.286874
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.286871 7.806154
|
||
|
||
Converged root to diff. 0.000003 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -198.815973935831892
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8062 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0487 %
|
||
|
||
Double Excitation Contribution : 99.9513 %
|
||
|
||
||T1||/||T2|| : 0.0221
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | -0.006802 |
|
||
| 3 3 | 1 1 | 13 | | 0.006802 |
|
||
| 6 6 | 1 1 | 21 | | 0.012508 |
|
||
| 6 6 | 2 1 | 22 | | 0.005826 |
|
||
| 7 7 | 1 1 | 23 | | -0.012508 |
|
||
| 7 7 | 2 1 | 24 | | -0.005826 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.612670 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.612670 |
|
||
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.336218 |
|
||
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.336218 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
Printed all single excitations greater than 0.004415
|
||
|
||
Printed all double excitations greater than 0.199951
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3058
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.438098
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8801839321 23.9510231516
|
||
2 1.3522282839 36.7960033726
|
||
3 1.4312001589 38.9449374063
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.222660893738862
|
||
@@ 1 2 -197.750616541937660
|
||
@@ 1 3 -197.671644666889222
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.9510 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9358 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1412 % / 1.9230 %
|
||
|
||
||T1||/||T2|| : 6.8881
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 15 | | 0.982031 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.099373 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
|
||
Printed all single excitations greater than 0.197925
|
||
|
||
|
||
Printed all double excitations greater than 0.028734
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.7960 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5758 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1559 % / 1.2683 %
|
||
|
||
||T1||/||T2|| : 8.3197
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | 0.578831 |
|
||
| 3 3 | 1 1 | 13 | | 0.578831 |
|
||
| 6 6 | 1 1 | 21 | | 0.377801 |
|
||
| 7 7 | 1 1 | 23 | | 0.377801 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.047703 |
|
||
| 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | 0.047703 |
|
||
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | -0.039367 |
|
||
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | -0.040613 |
|
||
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | -0.040613 |
|
||
| 5 6 2 1 | 1 1 1 2 | 5 3 | (-) 1084 | 0.026851 |
|
||
| 5 7 3 1 | 1 1 1 2 | 6 3 | (-) 1279 | 0.026851 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
|
||
Printed all single excitations greater than 0.198571
|
||
|
||
|
||
Printed all double excitations greater than 0.023868
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.9449 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2915 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2092 % / 1.4994 %
|
||
|
||
||T1||/||T2|| : 7.5848
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | 0.618657 |
|
||
| 3 3 | 1 1 | 13 | | -0.618657 |
|
||
| 6 6 | 1 1 | 21 | | 0.329516 |
|
||
| 7 7 | 1 1 | 23 | | -0.329516 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 6 1 | 1 1 1 2 | 13 3 | (+) 381 | -0.027223 |
|
||
| 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.051873 |
|
||
| 5 3 7 1 | 1 1 1 2 | 14 3 | (+) 584 | 0.027223 |
|
||
| 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | -0.051873 |
|
||
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | -0.052090 |
|
||
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | 0.052090 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9975
|
||
|
||
|
||
Printed all single excitations greater than 0.198284
|
||
|
||
|
||
Printed all double excitations greater than 0.026142
|
||
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= 1.431200
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.880187 23.951102
|
||
2 1.352233 36.796119
|
||
3 1.431200 38.944931
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -197.671644888738854
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.9511 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9358 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1412 % / 1.9230 %
|
||
|
||
||T1||/||T2|| : 6.8881
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 15 | | 0.982031 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.099372 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
|
||
Printed all single excitations greater than 0.197925
|
||
|
||
|
||
Printed all double excitations greater than 0.028734
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.7961 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5758 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1559 % / 1.2683 %
|
||
|
||
||T1||/||T2|| : 8.3197
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | 0.578832 |
|
||
| 3 3 | 1 1 | 13 | | 0.578832 |
|
||
| 6 6 | 1 1 | 21 | | 0.377801 |
|
||
| 7 7 | 1 1 | 23 | | 0.377801 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.047703 |
|
||
| 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | 0.047703 |
|
||
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | -0.039367 |
|
||
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | -0.040613 |
|
||
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | -0.040613 |
|
||
| 5 6 2 1 | 1 1 1 2 | 5 3 | (-) 1084 | 0.026851 |
|
||
| 5 7 3 1 | 1 1 1 2 | 6 3 | (-) 1279 | 0.026851 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
|
||
Printed all single excitations greater than 0.198571
|
||
|
||
|
||
Printed all double excitations greater than 0.023868
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.9449 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2915 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2092 % / 1.4994 %
|
||
|
||
||T1||/||T2|| : 7.5848
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | 0.618657 |
|
||
| 3 3 | 1 1 | 13 | | -0.618657 |
|
||
| 6 6 | 1 1 | 21 | | 0.329516 |
|
||
| 7 7 | 1 1 | 23 | | -0.329516 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 6 1 | 1 1 1 2 | 13 3 | (+) 381 | -0.027223 |
|
||
| 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.051873 |
|
||
| 5 3 7 1 | 1 1 1 2 | 14 3 | (+) 584 | 0.027223 |
|
||
| 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | -0.051873 |
|
||
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | -0.052090 |
|
||
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | 0.052090 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9975
|
||
|
||
|
||
Printed all single excitations greater than 0.198284
|
||
|
||
|
||
Printed all double excitations greater than 0.026142
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.352233
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.880348 23.955492
|
||
2 1.352374 36.799965
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.352374
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.880348 23.955490
|
||
2 1.352374 36.799963
|
||
|
||
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 -197.750471046212169
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.9555 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9432 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1410 % / 1.9158 %
|
||
|
||
||T1||/||T2|| : 6.9006
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 15 | | 0.982066 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.099123 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9871
|
||
|
||
|
||
Printed all single excitations greater than 0.197932
|
||
|
||
|
||
Printed all double excitations greater than 0.028683
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.8000 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5919 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1541 % / 1.2540 %
|
||
|
||
||T1||/||T2|| : 8.3676
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | 0.578873 |
|
||
| 3 3 | 1 1 | 13 | | 0.578873 |
|
||
| 6 6 | 1 1 | 21 | | 0.377821 |
|
||
| 7 7 | 1 1 | 23 | | 0.377821 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.047431 |
|
||
| 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | 0.047431 |
|
||
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | -0.038887 |
|
||
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | -0.040385 |
|
||
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | -0.040385 |
|
||
| 5 6 2 1 | 1 1 1 2 | 5 3 | (-) 1084 | 0.026741 |
|
||
| 5 7 3 1 | 1 1 1 2 | 6 3 | (-) 1279 | 0.026741 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
|
||
Printed all single excitations greater than 0.198587
|
||
|
||
|
||
Printed all double excitations greater than 0.023733
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.880348
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.881174 23.977964
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.881174
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.881174 23.977956
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -198.221671143956854
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.9780 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9808 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1406 % / 1.8786 %
|
||
|
||
||T1||/||T2|| : 6.9660
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 15 | | 0.982243 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.097740 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9871
|
||
|
||
|
||
Printed all single excitations greater than 0.197971
|
||
|
||
|
||
Printed all double excitations greater than 0.028420
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.279015
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1343172362 3.6549579195
|
||
2 0.7083713602 19.2757652471
|
||
3 1.1537850709 31.3960888603
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.968527589659999
|
||
@@ 2 2 -198.394473465582962
|
||
@@ 2 3 -197.949059754921308
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6550 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.2515 %
|
||
|
||
Double Excitation Contribution : 11.7485 %
|
||
|
||
||T1||/||T2|| : 2.7408
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.936091 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.312487 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9869
|
||
|
||
Printed all single excitations greater than 0.187885
|
||
|
||
Printed all double excitations greater than 0.068552
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2758 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.7782 %
|
||
|
||
Double Excitation Contribution : 91.2218 %
|
||
|
||
||T1||/||T2|| : 0.3102
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 6 | | 0.078133 |
|
||
| 5 6 | 1 1 | 13 | | -0.282319 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.923270 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9686
|
||
|
||
Printed all single excitations greater than 0.059256
|
||
|
||
Printed all double excitations greater than 0.191020
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.3961 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8479 %
|
||
|
||
Double Excitation Contribution : 99.1521 %
|
||
|
||
||T1||/||T2|| : 0.0925
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 6 | | 0.057567 |
|
||
| 5 6 | 1 1 | 13 | | -0.048445 |
|
||
| 5 6 | 2 1 | 14 | | -0.025894 |
|
||
| 5 6 | 3 1 | 15 | | -0.038582 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.828962 |
|
||
| 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.512959 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
Printed all single excitations greater than 0.018417
|
||
|
||
Printed all double excitations greater than 0.199150
|
||
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= 1.153785
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.134641 3.663759
|
||
2 0.712349 19.383990
|
||
3 1.156974 31.482871
|
||
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= 1.156974
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.134633 3.663556
|
||
2 0.712251 19.381330
|
||
3 1.156895 31.480723
|
||
|
||
Converged root to diff. 0.000079 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -197.945949498226554
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6636 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.3664 %
|
||
|
||
Double Excitation Contribution : 11.6336 %
|
||
|
||
||T1||/||T2|| : 2.7560
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.936704 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.310723 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9869
|
||
|
||
Printed all single excitations greater than 0.188007
|
||
|
||
Printed all double excitations greater than 0.068216
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3813 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.7640 %
|
||
|
||
Double Excitation Contribution : 91.2360 %
|
||
|
||
||T1||/||T2|| : 0.3099
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 6 | | 0.078408 |
|
||
| 5 6 | 1 1 | 13 | | -0.281877 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.922958 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9682
|
||
|
||
Printed all single excitations greater than 0.059208
|
||
|
||
Printed all double excitations greater than 0.191035
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.4807 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8551 %
|
||
|
||
Double Excitation Contribution : 99.1449 %
|
||
|
||
||T1||/||T2|| : 0.0929
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 6 | | 0.057989 |
|
||
| 5 6 | 1 1 | 13 | | -0.048742 |
|
||
| 5 6 | 2 1 | 14 | | -0.025483 |
|
||
| 5 6 | 3 1 | 15 | | -0.038712 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.827985 |
|
||
| 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.514153 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
Printed all single excitations greater than 0.018494
|
||
|
||
Printed all double excitations greater than 0.199143
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.712251
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.135691 3.692336
|
||
2 0.724312 19.709520
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.724312
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.135663 3.691578
|
||
2 0.724022 19.701649
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.724022
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.135664 3.691595
|
||
2 0.724029 19.701844
|
||
|
||
Converged root to diff. -0.000007 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -198.378815364639962
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6916 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.7083 %
|
||
|
||
Double Excitation Contribution : 11.2917 %
|
||
|
||
||T1||/||T2|| : 2.8029
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.938527 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.305408 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
Printed all single excitations greater than 0.188370
|
||
|
||
Printed all double excitations greater than 0.067206
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7018 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.7043 %
|
||
|
||
Double Excitation Contribution : 91.2957 %
|
||
|
||
||T1||/||T2|| : 0.3088
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 6 | | 0.079272 |
|
||
| 5 6 | 1 1 | 13 | | -0.280222 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.922182 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9671
|
||
|
||
Printed all single excitations greater than 0.059006
|
||
|
||
Printed all double excitations greater than 0.191098
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.135664
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.136867 3.724337
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.136867
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.136865 3.724280
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -198.965980053421930
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7243 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.0590 %
|
||
|
||
Double Excitation Contribution : 10.9410 %
|
||
|
||
||T1||/||T2|| : 2.8531
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.940393 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.299865 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
Printed all single excitations greater than 0.188742
|
||
|
||
Printed all double excitations greater than 0.066154
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.215233
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0955225970 2.5993020890
|
||
2 0.6433063864 17.5052572457
|
||
3 1.0811166952 29.4186817693
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -199.007322228783408
|
||
@@ 2 2 -198.459538439408163
|
||
@@ 2 3 -198.021728130615202
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.5993 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6875 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1377 % / 2.1749 %
|
||
|
||
||T1||/||T2|| : 6.4995
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.983612 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.126550 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9917
|
||
|
||
|
||
Printed all single excitations greater than 0.197674
|
||
|
||
|
||
Printed all double excitations greater than 0.030414
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5053 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 17.8368 %
|
||
|
||
Double Excitation Contribution (+/-): 1.4315 % / 80.7317 %
|
||
|
||
||T1||/||T2|| : 0.4659
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 6 | | -0.148943 |
|
||
| 5 6 | 1 1 | 13 | | 0.388606 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.877084 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9708
|
||
|
||
|
||
Printed all single excitations greater than 0.084467
|
||
|
||
|
||
Printed all double excitations greater than 0.181288
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.4187 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.2956 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4994 % / 97.2051 %
|
||
|
||
||T1||/||T2|| : 0.1533
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 6 | | -0.071234 |
|
||
| 5 6 | 1 1 | 13 | | 0.085507 |
|
||
| 5 6 | 2 1 | 14 | | 0.049205 |
|
||
| 5 6 | 3 1 | 15 | | 0.076031 |
|
||
| 5 6 | 5 1 | 17 | | -0.036904 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.920891 |
|
||
| 5 5 2 1 | 2 6 1 1 | 6 6 | (-) 766 | -0.308140 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
|
||
Printed all single excitations greater than 0.030302
|
||
|
||
|
||
Printed all double excitations greater than 0.197691
|
||
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= 1.081117
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.095763 2.605855
|
||
2 0.647613 17.622442
|
||
3 1.085088 29.526736
|
||
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= 1.085088
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.095757 2.605689
|
||
2 0.647489 17.619074
|
||
3 1.084972 29.523599
|
||
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= 1.084972
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.095757 2.605691
|
||
2 0.647493 17.619168
|
||
3 1.084976 29.523688
|
||
|
||
Converged root to diff. -0.000003 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -198.017869238272766
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.6057 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7102 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1376 % / 2.1522 %
|
||
|
||
||T1||/||T2|| : 6.5324
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.983730 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.125732 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9917
|
||
|
||
|
||
Printed all single excitations greater than 0.197697
|
||
|
||
|
||
Printed all double excitations greater than 0.030264
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6192 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 17.8684 %
|
||
|
||
Double Excitation Contribution (+/-): 1.4377 % / 80.6939 %
|
||
|
||
||T1||/||T2|| : 0.4664
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 6 | | -0.149679 |
|
||
| 5 6 | 1 1 | 13 | | 0.388463 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.876471 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9703
|
||
|
||
|
||
Printed all single excitations greater than 0.084542
|
||
|
||
|
||
Printed all double excitations greater than 0.181253
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.5237 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.3132 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5040 % / 97.1828 %
|
||
|
||
||T1||/||T2|| : 0.1539
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 6 | | -0.072402 |
|
||
| 5 6 | 1 1 | 13 | | 0.085990 |
|
||
| 5 6 | 2 1 | 14 | | 0.047997 |
|
||
| 5 6 | 3 1 | 15 | | 0.076294 |
|
||
| 5 6 | 5 1 | 17 | | -0.036962 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.919248 |
|
||
| 5 5 2 1 | 2 6 1 1 | 6 6 | (-) 766 | -0.312061 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
|
||
Printed all single excitations greater than 0.030419
|
||
|
||
|
||
Printed all double excitations greater than 0.197673
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.647493
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.096488 2.625569
|
||
2 0.659520 17.946445
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.659520
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.096472 2.625131
|
||
2 0.659224 17.938401
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.659224
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.096472 2.625137
|
||
2 0.659231 17.938592
|
||
|
||
Converged root to diff. -0.000007 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -198.443613666834125
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.6251 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7724 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1373 % / 2.0903 %
|
||
|
||
||T1||/||T2|| : 6.6250
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.984052 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.029861 |
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.123468 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9922
|
||
|
||
|
||
Printed all single excitations greater than 0.197760
|
||
|
||
|
||
Printed all double excitations greater than 0.029850
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9386 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 17.9115 %
|
||
|
||
Double Excitation Contribution (+/-): 1.4543 % / 80.6342 %
|
||
|
||
||T1||/||T2|| : 0.4671
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 6 | | -0.151776 |
|
||
| 5 6 | 1 1 | 13 | | 0.387454 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.875069 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9690
|
||
|
||
|
||
Printed all single excitations greater than 0.084644
|
||
|
||
|
||
Printed all double excitations greater than 0.181205
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.096472
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.097296 2.647555
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.097296
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.097296 2.647554
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -199.005549005608259
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.6476 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8344 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1371 % / 2.0285 %
|
||
|
||
||T1||/||T2|| : 6.7214
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.984375 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.029683 |
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.121166 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9922
|
||
|
||
|
||
Printed all single excitations greater than 0.197823
|
||
|
||
|
||
Printed all double excitations greater than 0.029432
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.279015
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1343172362 3.6549579195
|
||
2 0.7083713602 19.2757652471
|
||
3 1.1537850709 31.3960888603
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.968527589659999
|
||
@@ 3 2 -198.394473465582962
|
||
@@ 3 3 -197.949059754921308
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6550 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.2515 %
|
||
|
||
Double Excitation Contribution : 11.7485 %
|
||
|
||
||T1||/||T2|| : 2.7408
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.936091 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.312487 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9869
|
||
|
||
Printed all single excitations greater than 0.187885
|
||
|
||
Printed all double excitations greater than 0.068552
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2758 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.7782 %
|
||
|
||
Double Excitation Contribution : 91.2218 %
|
||
|
||
||T1||/||T2|| : 0.3102
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 7 | | 0.078133 |
|
||
| 5 7 | 1 1 | 14 | | -0.282319 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.923270 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9686
|
||
|
||
Printed all single excitations greater than 0.059256
|
||
|
||
Printed all double excitations greater than 0.191020
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.3961 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8479 %
|
||
|
||
Double Excitation Contribution : 99.1521 %
|
||
|
||
||T1||/||T2|| : 0.0925
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 7 | | 0.057567 |
|
||
| 5 7 | 1 1 | 14 | | -0.048445 |
|
||
| 5 7 | 2 1 | 15 | | -0.025894 |
|
||
| 5 7 | 3 1 | 16 | | -0.038582 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.828962 |
|
||
| 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.512959 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
Printed all single excitations greater than 0.018417
|
||
|
||
Printed all double excitations greater than 0.199150
|
||
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= 1.153785
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.134641 3.663759
|
||
2 0.712349 19.383990
|
||
3 1.156974 31.482871
|
||
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= 1.156974
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.134633 3.663556
|
||
2 0.712251 19.381330
|
||
3 1.156895 31.480723
|
||
|
||
Converged root to diff. 0.000079 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -197.945949498226554
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6636 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.3664 %
|
||
|
||
Double Excitation Contribution : 11.6336 %
|
||
|
||
||T1||/||T2|| : 2.7560
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.936704 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.310723 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9869
|
||
|
||
Printed all single excitations greater than 0.188007
|
||
|
||
Printed all double excitations greater than 0.068216
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3813 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.7640 %
|
||
|
||
Double Excitation Contribution : 91.2360 %
|
||
|
||
||T1||/||T2|| : 0.3099
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 7 | | 0.078408 |
|
||
| 5 7 | 1 1 | 14 | | -0.281877 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.922958 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9682
|
||
|
||
Printed all single excitations greater than 0.059208
|
||
|
||
Printed all double excitations greater than 0.191035
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.4807 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8551 %
|
||
|
||
Double Excitation Contribution : 99.1449 %
|
||
|
||
||T1||/||T2|| : 0.0929
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 7 | | 0.057989 |
|
||
| 5 7 | 1 1 | 14 | | -0.048742 |
|
||
| 5 7 | 2 1 | 15 | | -0.025483 |
|
||
| 5 7 | 3 1 | 16 | | -0.038712 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.827985 |
|
||
| 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.514153 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
Printed all single excitations greater than 0.018494
|
||
|
||
Printed all double excitations greater than 0.199143
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.712251
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.135691 3.692336
|
||
2 0.724312 19.709520
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.724312
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.135663 3.691578
|
||
2 0.724022 19.701649
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.724022
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.135664 3.691595
|
||
2 0.724029 19.701844
|
||
|
||
Converged root to diff. -0.000007 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -198.378815364639962
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6916 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.7083 %
|
||
|
||
Double Excitation Contribution : 11.2917 %
|
||
|
||
||T1||/||T2|| : 2.8029
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.938527 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.305408 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
Printed all single excitations greater than 0.188370
|
||
|
||
Printed all double excitations greater than 0.067206
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7018 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.7043 %
|
||
|
||
Double Excitation Contribution : 91.2957 %
|
||
|
||
||T1||/||T2|| : 0.3088
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 7 | | 0.079272 |
|
||
| 5 7 | 1 1 | 14 | | -0.280222 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.922182 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9671
|
||
|
||
Printed all single excitations greater than 0.059006
|
||
|
||
Printed all double excitations greater than 0.191098
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.135664
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.136867 3.724337
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.136867
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.136865 3.724280
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -198.965980053421930
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7243 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.0590 %
|
||
|
||
Double Excitation Contribution : 10.9410 %
|
||
|
||
||T1||/||T2|| : 2.8531
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.940393 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.299865 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
Printed all single excitations greater than 0.188742
|
||
|
||
Printed all double excitations greater than 0.066154
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.215233
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0955225970 2.5993020890
|
||
2 0.6433063864 17.5052572457
|
||
3 1.0811166952 29.4186817693
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -199.007322228783408
|
||
@@ 3 2 -198.459538439408163
|
||
@@ 3 3 -198.021728130615202
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.5993 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6875 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1377 % / 2.1749 %
|
||
|
||
||T1||/||T2|| : 6.4995
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.983612 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.126550 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9917
|
||
|
||
|
||
Printed all single excitations greater than 0.197674
|
||
|
||
|
||
Printed all double excitations greater than 0.030414
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5053 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 17.8368 %
|
||
|
||
Double Excitation Contribution (+/-): 1.4315 % / 80.7317 %
|
||
|
||
||T1||/||T2|| : 0.4659
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 7 | | -0.148943 |
|
||
| 5 7 | 1 1 | 14 | | 0.388606 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.877084 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9708
|
||
|
||
|
||
Printed all single excitations greater than 0.084467
|
||
|
||
|
||
Printed all double excitations greater than 0.181288
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.4187 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.2956 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4994 % / 97.2051 %
|
||
|
||
||T1||/||T2|| : 0.1533
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 7 | | -0.071234 |
|
||
| 5 7 | 1 1 | 14 | | 0.085507 |
|
||
| 5 7 | 2 1 | 15 | | 0.049205 |
|
||
| 5 7 | 3 1 | 16 | | 0.076031 |
|
||
| 5 7 | 5 1 | 18 | | -0.036904 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.920891 |
|
||
| 3 5 5 1 | 1 1 1 2 | 12 7 | (-) 791 | -0.308140 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
|
||
Printed all single excitations greater than 0.030302
|
||
|
||
|
||
Printed all double excitations greater than 0.197691
|
||
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= 1.081117
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.095763 2.605855
|
||
2 0.647613 17.622442
|
||
3 1.085088 29.526736
|
||
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= 1.085088
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.095757 2.605689
|
||
2 0.647489 17.619074
|
||
3 1.084972 29.523599
|
||
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= 1.084972
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.095757 2.605691
|
||
2 0.647493 17.619168
|
||
3 1.084976 29.523688
|
||
|
||
Converged root to diff. -0.000003 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -198.017869238272766
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.6057 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7102 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1376 % / 2.1522 %
|
||
|
||
||T1||/||T2|| : 6.5324
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.983730 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.125732 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9917
|
||
|
||
|
||
Printed all single excitations greater than 0.197697
|
||
|
||
|
||
Printed all double excitations greater than 0.030264
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6192 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 17.8684 %
|
||
|
||
Double Excitation Contribution (+/-): 1.4377 % / 80.6939 %
|
||
|
||
||T1||/||T2|| : 0.4664
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 7 | | -0.149679 |
|
||
| 5 7 | 1 1 | 14 | | 0.388463 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.876471 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9703
|
||
|
||
|
||
Printed all single excitations greater than 0.084542
|
||
|
||
|
||
Printed all double excitations greater than 0.181253
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.5237 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.3132 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5040 % / 97.1828 %
|
||
|
||
||T1||/||T2|| : 0.1539
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 7 | | -0.072402 |
|
||
| 5 7 | 1 1 | 14 | | 0.085990 |
|
||
| 5 7 | 2 1 | 15 | | 0.047997 |
|
||
| 5 7 | 3 1 | 16 | | 0.076294 |
|
||
| 5 7 | 5 1 | 18 | | -0.036962 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.919248 |
|
||
| 3 5 5 1 | 1 1 1 2 | 12 7 | (-) 791 | -0.312061 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
|
||
Printed all single excitations greater than 0.030419
|
||
|
||
|
||
Printed all double excitations greater than 0.197673
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.647493
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.096488 2.625569
|
||
2 0.659520 17.946445
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.659520
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.096472 2.625131
|
||
2 0.659224 17.938401
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.659224
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.096472 2.625137
|
||
2 0.659231 17.938592
|
||
|
||
Converged root to diff. -0.000007 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -198.443613666834125
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.6251 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7724 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1373 % / 2.0903 %
|
||
|
||
||T1||/||T2|| : 6.6250
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.984052 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.123468 |
|
||
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.029861 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9922
|
||
|
||
|
||
Printed all single excitations greater than 0.197760
|
||
|
||
|
||
Printed all double excitations greater than 0.029850
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9386 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 17.9115 %
|
||
|
||
Double Excitation Contribution (+/-): 1.4543 % / 80.6342 %
|
||
|
||
||T1||/||T2|| : 0.4671
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 7 | | -0.151776 |
|
||
| 5 7 | 1 1 | 14 | | 0.387454 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.875069 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9690
|
||
|
||
|
||
Printed all single excitations greater than 0.084644
|
||
|
||
|
||
Printed all double excitations greater than 0.181205
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.096472
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.097296 2.647555
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.097296
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.097296 2.647554
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -199.005549005608259
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.6476 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8344 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1371 % / 2.0285 %
|
||
|
||
||T1||/||T2|| : 6.7214
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.984375 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.121166 |
|
||
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.029683 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9922
|
||
|
||
|
||
Printed all single excitations greater than 0.197823
|
||
|
||
|
||
Printed all double excitations greater than 0.029432
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1272
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.493834
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2570343374 6.9942601111
|
||
2 0.6655646834 18.1109363160
|
||
3 1.4874900254 40.4766625903
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.845810488395870
|
||
@@ 4 2 -198.437280142453517
|
||
@@ 4 3 -197.615354800406379
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9943 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0227 %
|
||
|
||
Double Excitation Contribution : 99.9773 %
|
||
|
||
||T1||/||T2|| : 0.0151
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.004474 |
|
||
| 3 2 | 1 1 | 3 | | -0.004474 |
|
||
| 6 7 | 1 1 | 10 | | 0.008517 |
|
||
| 6 7 | 2 1 | 11 | | 0.004209 |
|
||
| 7 6 | 1 1 | 8 | | 0.008517 |
|
||
| 7 6 | 2 1 | 9 | | 0.004209 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.886869 |
|
||
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | -0.448379 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9939
|
||
|
||
Printed all single excitations greater than 0.003011
|
||
|
||
Printed all double excitations greater than 0.199977
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1109 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0463 %
|
||
|
||
Double Excitation Contribution : 99.9537 %
|
||
|
||
||T1||/||T2|| : 0.0215
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.012487 |
|
||
| 2 3 | 2 1 | 6 | | 0.005007 |
|
||
| 3 2 | 1 1 | 3 | | 0.012487 |
|
||
| 3 2 | 2 1 | 4 | | 0.005007 |
|
||
| 6 7 | 1 1 | 10 | | 0.006658 |
|
||
| 7 6 | 1 1 | 8 | | 0.006658 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.443767 |
|
||
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.882837 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9883
|
||
|
||
Printed all single excitations greater than 0.004305
|
||
|
||
Printed all double excitations greater than 0.199954
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.4767 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8470 %
|
||
|
||
Double Excitation Contribution : 6.1530 %
|
||
|
||
||T1||/||T2|| : 3.9054
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.644560 |
|
||
| 3 2 | 1 1 | 3 | | 0.644560 |
|
||
| 6 7 | 1 1 | 10 | | -0.231886 |
|
||
| 7 6 | 1 1 | 8 | | 0.231886 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | 0.065967 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | -0.065967 |
|
||
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.136059 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.136059 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9921
|
||
|
||
Printed all single excitations greater than 0.193749
|
||
|
||
Printed all double excitations greater than 0.049611
|
||
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= 1.487490
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.257245 7.000005
|
||
2 0.666113 18.125868
|
||
3 1.487500 40.476943
|
||
|
||
Converged root to diff. -0.000010 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -197.615344505253574
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0000 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0227 %
|
||
|
||
Double Excitation Contribution : 99.9773 %
|
||
|
||
||T1||/||T2|| : 0.0151
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.004477 |
|
||
| 3 2 | 1 1 | 3 | | -0.004477 |
|
||
| 6 7 | 1 1 | 10 | | 0.008520 |
|
||
| 6 7 | 2 1 | 11 | | 0.004207 |
|
||
| 7 6 | 1 1 | 8 | | 0.008520 |
|
||
| 7 6 | 2 1 | 9 | | 0.004207 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.886730 |
|
||
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | -0.448653 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9939
|
||
|
||
Printed all single excitations greater than 0.003012
|
||
|
||
Printed all double excitations greater than 0.199977
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1259 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0465 %
|
||
|
||
Double Excitation Contribution : 99.9535 %
|
||
|
||
||T1||/||T2|| : 0.0216
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.012506 |
|
||
| 2 3 | 2 1 | 6 | | 0.005007 |
|
||
| 3 2 | 1 1 | 3 | | 0.012506 |
|
||
| 3 2 | 2 1 | 4 | | 0.005007 |
|
||
| 6 7 | 1 1 | 10 | | 0.006669 |
|
||
| 7 6 | 1 1 | 8 | | 0.006669 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.444021 |
|
||
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.882680 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9883
|
||
|
||
Printed all single excitations greater than 0.004311
|
||
|
||
Printed all double excitations greater than 0.199954
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.4769 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8499 %
|
||
|
||
Double Excitation Contribution : 6.1501 %
|
||
|
||
||T1||/||T2|| : 3.9064
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.644581 |
|
||
| 3 2 | 1 1 | 3 | | 0.644581 |
|
||
| 6 7 | 1 1 | 10 | | -0.231860 |
|
||
| 7 6 | 1 1 | 8 | | 0.231860 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | 0.065966 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | -0.065966 |
|
||
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.136017 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.136017 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9921
|
||
|
||
Printed all single excitations greater than 0.193752
|
||
|
||
Printed all double excitations greater than 0.049599
|
||
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= 0.666113
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.279232 7.598291
|
||
2 0.719648 19.582610
|
||
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= 0.719648
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.278052 7.566182
|
||
2 0.716954 19.509322
|
||
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= 0.716954
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.278112 7.567818
|
||
2 0.717092 19.513079
|
||
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= 0.717092
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.278109 7.567734
|
||
2 0.717085 19.512887
|
||
|
||
Converged root to diff. 0.000007 for root 2 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -198.385759403171988
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5677 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0241 %
|
||
|
||
Double Excitation Contribution : 99.9759 %
|
||
|
||
||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 3 | 1 1 | 5 | | -0.004738 |
|
||
| 3 2 | 1 1 | 3 | | -0.004738 |
|
||
| 6 7 | 1 1 | 10 | | 0.008787 |
|
||
| 6 7 | 2 1 | 11 | | 0.004157 |
|
||
| 7 6 | 1 1 | 8 | | 0.008787 |
|
||
| 7 6 | 2 1 | 9 | | 0.004157 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.874977 |
|
||
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | -0.470961 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9938
|
||
|
||
Printed all single excitations greater than 0.003103
|
||
|
||
Printed all double excitations greater than 0.199976
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5129 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0613 %
|
||
|
||
Double Excitation Contribution : 99.9387 %
|
||
|
||
||T1||/||T2|| : 0.0248
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.014353 |
|
||
| 2 3 | 2 1 | 6 | | 0.005076 |
|
||
| 3 2 | 1 1 | 3 | | 0.014353 |
|
||
| 3 2 | 2 1 | 4 | | 0.005076 |
|
||
| 6 7 | 1 1 | 10 | | 0.008229 |
|
||
| 7 6 | 1 1 | 8 | | 0.008229 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.464070 |
|
||
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.869065 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
Printed all single excitations greater than 0.004952
|
||
|
||
Printed all double excitations greater than 0.199939
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.278109
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.287034 7.810580
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.287034
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.286868 7.806071
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.286868
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.286871 7.806155
|
||
|
||
Converged root to diff. -0.000003 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -198.815973890346868
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8062 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0246 %
|
||
|
||
Double Excitation Contribution : 99.9754 %
|
||
|
||
||T1||/||T2|| : 0.0157
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.004839 |
|
||
| 3 2 | 1 1 | 3 | | -0.004839 |
|
||
| 6 7 | 1 1 | 10 | | 0.008893 |
|
||
| 6 7 | 2 1 | 11 | | 0.004141 |
|
||
| 7 6 | 1 1 | 8 | | 0.008893 |
|
||
| 7 6 | 2 1 | 9 | | 0.004141 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.871050 |
|
||
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | -0.478119 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9938
|
||
|
||
Printed all single excitations greater than 0.003139
|
||
|
||
Printed all double excitations greater than 0.199975
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2533
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.438098
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2412132464 6.5637463252
|
||
2 0.5875436932 15.9878771757
|
||
3 1.4312001589 38.9449374063
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.861631579400751
|
||
@@ 4 2 -198.515301132634931
|
||
@@ 4 3 -197.671644666890927
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5637 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0879 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0432 % / 99.8688 %
|
||
|
||
||T1||/||T2|| : 0.0297
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.007188 |
|
||
| 3 2 | 1 1 | 3 | | -0.007188 |
|
||
| 6 7 | 1 1 | 10 | | -0.017416 |
|
||
| 6 7 | 2 1 | 11 | | -0.008778 |
|
||
| 7 6 | 1 1 | 8 | | 0.017416 |
|
||
| 7 6 | 2 1 | 9 | | 0.008778 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.922836 |
|
||
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.366398 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9933
|
||
|
||
|
||
Printed all single excitations greater than 0.005931
|
||
|
||
|
||
Printed all double excitations greater than 0.199912
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9879 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1614 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0638 % / 99.7748 %
|
||
|
||
||T1||/||T2|| : 0.0402
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.024148 |
|
||
| 2 3 | 2 1 | 6 | | -0.010040 |
|
||
| 3 2 | 1 1 | 3 | | 0.024148 |
|
||
| 3 2 | 2 1 | 4 | | 0.010040 |
|
||
| 6 7 | 1 1 | 10 | | -0.010307 |
|
||
| 7 6 | 1 1 | 8 | | 0.010307 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.361266 |
|
||
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.919383 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
|
||
Printed all single excitations greater than 0.008035
|
||
|
||
|
||
Printed all double excitations greater than 0.199839
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.9449 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2915 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2092 % / 1.4994 %
|
||
|
||
||T1||/||T2|| : 7.5848
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.618657 |
|
||
| 3 2 | 1 1 | 3 | | 0.618657 |
|
||
| 6 7 | 1 1 | 10 | | 0.329516 |
|
||
| 7 6 | 1 1 | 8 | | 0.329516 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | -0.027223 |
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | -0.051873 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | -0.027223 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | 0.051873 |
|
||
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.052090 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.052090 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9975
|
||
|
||
|
||
Printed all single excitations greater than 0.198284
|
||
|
||
|
||
Printed all double excitations greater than 0.026142
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.431200
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.241475 6.570865
|
||
2 0.588110 16.003289
|
||
3 1.431200 38.944931
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -197.671644888740587
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5709 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0880 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0432 % / 99.8688 %
|
||
|
||
||T1||/||T2|| : 0.0297
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.007194 |
|
||
| 3 2 | 1 1 | 3 | | -0.007194 |
|
||
| 6 7 | 1 1 | 10 | | -0.017424 |
|
||
| 6 7 | 2 1 | 11 | | -0.008777 |
|
||
| 7 6 | 1 1 | 8 | | 0.017424 |
|
||
| 7 6 | 2 1 | 9 | | 0.008777 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.922645 |
|
||
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.366873 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9933
|
||
|
||
|
||
Printed all single excitations greater than 0.005933
|
||
|
||
|
||
Printed all double excitations greater than 0.199912
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0033 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1619 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0638 % / 99.7742 %
|
||
|
||
||T1||/||T2|| : 0.0403
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.024187 |
|
||
| 2 3 | 2 1 | 6 | | -0.010041 |
|
||
| 3 2 | 1 1 | 3 | | 0.024187 |
|
||
| 3 2 | 2 1 | 4 | | 0.010041 |
|
||
| 6 7 | 1 1 | 10 | | -0.010343 |
|
||
| 7 6 | 1 1 | 8 | | 0.010343 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.361718 |
|
||
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.919171 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
|
||
Printed all single excitations greater than 0.008048
|
||
|
||
|
||
Printed all double excitations greater than 0.199838
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.9449 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2915 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2092 % / 1.4994 %
|
||
|
||
||T1||/||T2|| : 7.5848
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.618657 |
|
||
| 3 2 | 1 1 | 3 | | 0.618657 |
|
||
| 6 7 | 1 1 | 10 | | 0.329516 |
|
||
| 7 6 | 1 1 | 8 | | 0.329516 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | -0.027223 |
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | -0.051873 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | -0.027223 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | 0.051873 |
|
||
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.052090 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.052090 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9975
|
||
|
||
|
||
Printed all single excitations greater than 0.198284
|
||
|
||
|
||
Printed all double excitations greater than 0.026142
|
||
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= 0.588110
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.266356 7.247922
|
||
2 0.640615 17.432018
|
||
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= 0.640615
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.265114 7.214124
|
||
2 0.638081 17.363057
|
||
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= 0.638081
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.265175 7.215775
|
||
2 0.638205 17.366434
|
||
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= 0.638205
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.265172 7.215695
|
||
2 0.638199 17.366268
|
||
|
||
Converged root to diff. 0.000006 for root 2 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -198.464646184079214
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2157 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0941 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0424 % / 99.8635 %
|
||
|
||
||T1||/||T2|| : 0.0307
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.007760 |
|
||
| 3 2 | 1 1 | 3 | | -0.007760 |
|
||
| 6 7 | 1 1 | 10 | | -0.018054 |
|
||
| 6 7 | 2 1 | 11 | | -0.008647 |
|
||
| 7 6 | 1 1 | 8 | | 0.018054 |
|
||
| 7 6 | 2 1 | 9 | | 0.008647 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.907123 |
|
||
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.403313 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9932
|
||
|
||
|
||
Printed all single excitations greater than 0.006135
|
||
|
||
|
||
Printed all double excitations greater than 0.199906
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3663 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2129 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0643 % / 99.7228 %
|
||
|
||
||T1||/||T2|| : 0.0462
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.027539 |
|
||
| 2 3 | 2 1 | 6 | | -0.010154 |
|
||
| 3 2 | 1 1 | 3 | | 0.027539 |
|
||
| 3 2 | 2 1 | 4 | | 0.010154 |
|
||
| 6 7 | 1 1 | 10 | | -0.013509 |
|
||
| 7 6 | 1 1 | 8 | | 0.013509 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.395841 |
|
||
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.901689 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
|
||
Printed all single excitations greater than 0.009228
|
||
|
||
|
||
Printed all double excitations greater than 0.199787
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.265172
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.273379 7.439009
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.273379
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.273212 7.434467
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.273212
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.273215 7.434560
|
||
|
||
Converged root to diff. -0.000003 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -198.829629771858635
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4346 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0961 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0422 % / 99.8618 %
|
||
|
||
||T1||/||T2|| : 0.0310
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.007933 |
|
||
| 3 2 | 1 1 | 3 | | -0.007933 |
|
||
| 6 7 | 1 1 | 10 | | -0.018251 |
|
||
| 6 7 | 2 1 | 11 | | -0.008611 |
|
||
| 7 6 | 1 1 | 8 | | 0.018251 |
|
||
| 7 6 | 2 1 | 9 | | 0.008611 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.902659 |
|
||
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.413100 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9932
|
||
|
||
|
||
Printed all single excitations greater than 0.006199
|
||
|
||
|
||
Printed all double excitations greater than 0.199904
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1468
|
||
Converging for 3 roots.
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.907590
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5406721715 14.7124381902
|
||
2 0.6675899465 18.1660465289
|
||
3 0.7307213064 19.8839382195
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.562172654334404
|
||
@@ 5 2 -198.435254879333456
|
||
@@ 5 3 -198.372123519407808
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7124 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4690 %
|
||
|
||
Double Excitation Contribution : 7.5310 %
|
||
|
||
||T1||/||T2|| : 3.5041
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.937390 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.068258 |
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.138142 |
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.131976 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.131976 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9681
|
||
|
||
Printed all single excitations greater than 0.192322
|
||
|
||
Printed all double excitations greater than 0.054885
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1660 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0575 %
|
||
|
||
Double Excitation Contribution : 99.9425 %
|
||
|
||
||T1||/||T2|| : 0.0240
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.012788 |
|
||
| 3 7 | 1 1 | 24 | | -0.012788 |
|
||
| 6 2 | 1 1 | 13 | | 0.009554 |
|
||
| 7 3 | 1 1 | 15 | | -0.009554 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.696504 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | -0.696504 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
Printed all single excitations greater than 0.004797
|
||
|
||
Printed all double excitations greater than 0.199942
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8839 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.1542 %
|
||
|
||
Double Excitation Contribution : 94.8458 %
|
||
|
||
||T1||/||T2|| : 0.2331
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 1 | 1 | | -0.165428 |
|
||
| 5 1 | 1 2 | 7 | | -0.153302 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.665599 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.665599 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9679
|
||
|
||
Printed all single excitations greater than 0.045406
|
||
|
||
Printed all double excitations greater than 0.194778
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.730721
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.542610 14.765164
|
||
2 0.677783 18.443423
|
||
3 0.739578 20.124935
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.739578
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.542520 14.762716
|
||
2 0.677299 18.430243
|
||
3 0.739157 20.113483
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.739157
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.542524 14.762830
|
||
2 0.677322 18.430874
|
||
3 0.739177 20.114031
|
||
|
||
Converged root to diff. -0.000020 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -198.363667758942768
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7628 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6388 %
|
||
|
||
Double Excitation Contribution : 7.3612 %
|
||
|
||
||T1||/||T2|| : 3.5475
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.937948 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.068905 |
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.138915 |
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.128058 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.128058 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9678
|
||
|
||
Printed all single excitations greater than 0.192498
|
||
|
||
Printed all double excitations greater than 0.054263
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4309 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0606 %
|
||
|
||
Double Excitation Contribution : 99.9394 %
|
||
|
||
||T1||/||T2|| : 0.0246
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.013198 |
|
||
| 3 7 | 1 1 | 24 | | -0.013198 |
|
||
| 6 2 | 1 1 | 13 | | 0.009779 |
|
||
| 7 3 | 1 1 | 15 | | -0.009779 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.696112 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | -0.696112 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
Printed all single excitations greater than 0.004922
|
||
|
||
Printed all double excitations greater than 0.199939
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1140 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.0141 %
|
||
|
||
Double Excitation Contribution : 94.9859 %
|
||
|
||
||T1||/||T2|| : 0.2298
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 1 | 1 | | -0.168019 |
|
||
| 5 1 | 1 2 | 7 | | -0.145789 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.665823 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.665823 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9675
|
||
|
||
Printed all single excitations greater than 0.044784
|
||
|
||
Printed all double excitations greater than 0.194921
|
||
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= 0.677322
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.543151 14.779881
|
||
2 0.680651 18.521462
|
||
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= 0.680651
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.543119 14.779016
|
||
2 0.680475 18.516670
|
||
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= 0.680475
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.543121 14.779062
|
||
2 0.680484 18.516925
|
||
|
||
Converged root to diff. -0.000009 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -198.422360334114444
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7791 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6928 %
|
||
|
||
Double Excitation Contribution : 7.3072 %
|
||
|
||
||T1||/||T2|| : 3.5616
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.938117 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.069116 |
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.139154 |
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.126783 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.126783 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9677
|
||
|
||
Printed all single excitations greater than 0.192554
|
||
|
||
Printed all double excitations greater than 0.054064
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5169 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0615 %
|
||
|
||
Double Excitation Contribution : 99.9385 %
|
||
|
||
||T1||/||T2|| : 0.0248
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.013329 |
|
||
| 3 7 | 1 1 | 24 | | -0.013329 |
|
||
| 6 2 | 1 1 | 13 | | 0.009847 |
|
||
| 7 3 | 1 1 | 15 | | -0.009847 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.695984 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | -0.695984 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9845
|
||
|
||
Printed all single excitations greater than 0.004962
|
||
|
||
Printed all double excitations greater than 0.199938
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.543121
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.544422 14.814485
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.544422
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.544411 14.814176
|
||
|
||
Converged root to diff. 0.000011 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -198.558433871306562
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8142 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.7988 %
|
||
|
||
Double Excitation Contribution : 7.2012 %
|
||
|
||
||T1||/||T2|| : 3.5898
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.938443 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.069548 |
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.139632 |
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.124240 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.124240 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9674
|
||
|
||
Printed all single excitations greater than 0.192664
|
||
|
||
Printed all double excitations greater than 0.053670
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2911
|
||
Converging for 3 roots.
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.064238
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2022030381 5.5022245579
|
||
2 0.3089053922 8.4057433115
|
||
3 1.0569504565 28.7610849619
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.900641787742302
|
||
@@ 5 2 -198.793939433638144
|
||
@@ 5 3 -198.045894369362230
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5022 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5254 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0909 % / 0.3837 %
|
||
|
||
||T1||/||T2|| : 14.4806
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.992064 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.014696 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.014696 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9923
|
||
|
||
|
||
Printed all single excitations greater than 0.199525
|
||
|
||
|
||
Printed all double excitations greater than 0.013779
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4057 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7548 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0418 % / 99.2034 %
|
||
|
||
||T1||/||T2|| : 0.0872
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.079298 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | 0.700387 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | 0.700387 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9937
|
||
|
||
|
||
Printed all single excitations greater than 0.017376
|
||
|
||
|
||
Printed all double excitations greater than 0.199244
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.7611 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5236 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1095 % / 4.3670 %
|
||
|
||
||T1||/||T2|| : 4.6194
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 1 | 1 | | -0.965343 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | -0.184965 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
|
||
Printed all single excitations greater than 0.195472
|
||
|
||
|
||
Printed all double excitations greater than 0.042315
|
||
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= 1.056950
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.202213 5.502485
|
||
2 0.309064 8.410064
|
||
3 1.056952 28.761129
|
||
|
||
Converged root to diff. -0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -198.045892752767458
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5025 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5255 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0909 % / 0.3836 %
|
||
|
||
||T1||/||T2|| : 14.4825
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.992065 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.014675 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.014675 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9923
|
||
|
||
|
||
Printed all single excitations greater than 0.199525
|
||
|
||
|
||
Printed all double excitations greater than 0.013777
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4101 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7531 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0418 % / 99.2051 %
|
||
|
||
||T1||/||T2|| : 0.0871
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.079190 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | 0.700393 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | 0.700393 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9937
|
||
|
||
|
||
Printed all single excitations greater than 0.017356
|
||
|
||
|
||
Printed all double excitations greater than 0.199245
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.7611 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5236 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1095 % / 4.3670 %
|
||
|
||
||T1||/||T2|| : 4.6194
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 1 | 1 | | -0.965343 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | -0.184965 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
|
||
Printed all single excitations greater than 0.195472
|
||
|
||
|
||
Printed all double excitations greater than 0.042315
|
||
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= 0.309064
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.203132 5.527508
|
||
2 0.323211 8.795024
|
||
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= 0.323211
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.203119 5.527145
|
||
2 0.322978 8.788685
|
||
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= 0.322978
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.203119 5.527151
|
||
2 0.322982 8.788790
|
||
|
||
Converged root to diff. -0.000004 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -198.779862725199280
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5272 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5368 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0906 % / 0.3726 %
|
||
|
||
||T1||/||T2|| : 14.6590
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.992109 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 4 2 2 | 7 9 | (-) 207 | 0.013615 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9922
|
||
|
||
|
||
Printed all single excitations greater than 0.199536
|
||
|
||
|
||
Printed all double excitations greater than 0.013612
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7888 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6347 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0412 % / 99.3242 %
|
||
|
||
||T1||/||T2|| : 0.0799
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.016398 |
|
||
| 3 7 | 1 1 | 24 | | 0.016398 |
|
||
| 5 1 | 1 2 | 7 | | 0.070883 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | 0.700827 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | 0.700827 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9939
|
||
|
||
|
||
Printed all single excitations greater than 0.015933
|
||
|
||
|
||
Printed all double excitations greater than 0.199364
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.203119
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.203242 5.530494
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.203242
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.203242 5.530491
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -198.899603010504450
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5305 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5372 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0906 % / 0.3722 %
|
||
|
||
||T1||/||T2|| : 14.6656
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.992111 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 4 2 2 | 7 9 | (-) 207 | 0.013610 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9922
|
||
|
||
|
||
Printed all single excitations greater than 0.199537
|
||
|
||
|
||
Printed all double excitations greater than 0.013606
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
Converging for 3 roots.
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.268111
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2119049636 5.7662273813
|
||
2 0.6301252554 17.1465804255
|
||
3 1.1512535217 31.3272019009
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.890939862201265
|
||
@@ 6 2 -198.472719570417496
|
||
@@ 6 3 -197.951591304173036
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7662 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 75.6940 %
|
||
|
||
Double Excitation Contribution : 24.3060 %
|
||
|
||
||T1||/||T2|| : 1.7647
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 5 | | 0.867144 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.470497 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
Printed all single excitations greater than 0.174005
|
||
|
||
Printed all double excitations greater than 0.098602
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1466 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 20.3971 %
|
||
|
||
Double Excitation Contribution : 79.6029 %
|
||
|
||
||T1||/||T2|| : 0.5062
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 5 | | -0.441039 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.866485 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
Printed all single excitations greater than 0.090326
|
||
|
||
Printed all double excitations greater than 0.178441
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.3272 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9591 %
|
||
|
||
Double Excitation Contribution : 99.0409 %
|
||
|
||
||T1||/||T2|| : 0.0984
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 15 | | 0.075746 |
|
||
| 5 2 | 1 1 | 5 | | -0.045512 |
|
||
| 5 2 | 3 1 | 7 | | -0.028519 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.669310 |
|
||
| 1 1 6 1 | 3 1 1 2 | 16 6 | 586 | 0.721919 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9888
|
||
|
||
Printed all single excitations greater than 0.019587
|
||
|
||
Printed all double excitations greater than 0.199039
|
||
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= 1.151254
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.212499 5.782396
|
||
2 0.633619 17.241639
|
||
3 1.153941 31.400340
|
||
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= 1.153941
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.212486 5.782043
|
||
2 0.633540 17.239503
|
||
3 1.153882 31.398722
|
||
|
||
Converged root to diff. 0.000059 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -197.948962976038473
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7820 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 76.0176 %
|
||
|
||
Double Excitation Contribution : 23.9824 %
|
||
|
||
||T1||/||T2|| : 1.7804
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 5 | | 0.869006 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.467093 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
Printed all single excitations greater than 0.174376
|
||
|
||
Printed all double excitations greater than 0.097944
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2395 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 20.2674 %
|
||
|
||
Double Excitation Contribution : 79.7326 %
|
||
|
||
||T1||/||T2|| : 0.5042
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 5 | | -0.439461 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.866961 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9720
|
||
|
||
Printed all single excitations greater than 0.090039
|
||
|
||
Printed all double excitations greater than 0.178586
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.3987 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9687 %
|
||
|
||
Double Excitation Contribution : 99.0313 %
|
||
|
||
||T1||/||T2|| : 0.0989
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 15 | | 0.076201 |
|
||
| 5 2 | 1 1 | 5 | | -0.045769 |
|
||
| 5 2 | 3 1 | 7 | | -0.028593 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.669747 |
|
||
| 1 1 6 1 | 3 1 1 2 | 16 6 | 586 | 0.721390 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9888
|
||
|
||
Printed all single excitations greater than 0.019684
|
||
|
||
Printed all double excitations greater than 0.199029
|
||
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= 0.633540
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.214821 5.845586
|
||
2 0.646633 17.595779
|
||
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= 0.646633
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.214767 5.844103
|
||
2 0.646346 17.587967
|
||
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= 0.646346
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.214768 5.844134
|
||
2 0.646352 17.588143
|
||
|
||
Converged root to diff. -0.000006 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -198.456492443637302
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8441 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 77.1833 %
|
||
|
||
Double Excitation Contribution : 22.8167 %
|
||
|
||
||T1||/||T2|| : 1.8392
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 5 | | 0.875675 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.454618 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9867
|
||
|
||
Printed all single excitations greater than 0.175708
|
||
|
||
Printed all double excitations greater than 0.095534
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5881 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 19.7583 %
|
||
|
||
Double Excitation Contribution : 80.2417 %
|
||
|
||
||T1||/||T2|| : 0.4962
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 5 | | -0.433240 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.868948 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9710
|
||
|
||
Printed all single excitations greater than 0.088901
|
||
|
||
Printed all double excitations greater than 0.179155
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.214768
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.216394 5.888376
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.216394
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.216388 5.888226
|
||
|
||
Converged root to diff. 0.000006 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -198.886456495290645
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8882 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 77.9287 %
|
||
|
||
Double Excitation Contribution : 22.0713 %
|
||
|
||
||T1||/||T2|| : 1.8790
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 5 | | 0.879911 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.446463 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9867
|
||
|
||
Printed all single excitations greater than 0.176554
|
||
|
||
Printed all double excitations greater than 0.093960
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
Converging for 3 roots.
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.290644
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1986389718 5.4052413805
|
||
2 0.5390076553 14.6671444016
|
||
3 1.1690333914 31.8110167674
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.904205854039276
|
||
@@ 6 2 -198.563837170491098
|
||
@@ 6 3 -197.933811434440628
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4052 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8375 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1038 % / 5.0587 %
|
||
|
||
||T1||/||T2|| : 4.2861
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 5 | | 0.969606 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.212759 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9927
|
||
|
||
|
||
Printed all single excitations greater than 0.194769
|
||
|
||
|
||
Printed all double excitations greater than 0.045442
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6671 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 38.7754 %
|
||
|
||
Double Excitation Contribution (+/-): 1.0093 % / 60.2154 %
|
||
|
||
||T1||/||T2|| : 0.7958
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 15 | | 0.148929 |
|
||
| 5 2 | 1 1 | 5 | | -0.599757 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.756194 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
|
||
Printed all single excitations greater than 0.124540
|
||
|
||
|
||
Printed all double excitations greater than 0.156492
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.8110 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.1866 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6069 % / 96.2066 %
|
||
|
||
||T1||/||T2|| : 0.1814
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | -0.042542 |
|
||
| 1 6 | 2 1 | 15 | | 0.141595 |
|
||
| 5 2 | 1 1 | 5 | | -0.046710 |
|
||
| 5 2 | 2 1 | 6 | | -0.043537 |
|
||
| 5 2 | 3 1 | 7 | | -0.060180 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.602486 |
|
||
| 1 1 6 1 | 3 1 1 2 | 16 6 | (-) 586 | -0.759713 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
|
||
Printed all single excitations greater than 0.035702
|
||
|
||
|
||
Printed all double excitations greater than 0.196788
|
||
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= 1.169033
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.199054 5.416529
|
||
2 0.543099 14.778464
|
||
3 1.171943 31.890194
|
||
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= 1.171943
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.199049 5.416385
|
||
2 0.543007 14.775962
|
||
3 1.171878 31.888428
|
||
|
||
Converged root to diff. 0.000065 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -197.930966626985082
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4164 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9401 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1039 % / 4.9559 %
|
||
|
||
||T1||/||T2|| : 4.3317
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 5 | | 0.970136 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.210368 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9927
|
||
|
||
|
||
Printed all single excitations greater than 0.194874
|
||
|
||
|
||
Printed all double excitations greater than 0.044988
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7760 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 38.5910 %
|
||
|
||
Double Excitation Contribution (+/-): 1.0153 % / 60.3936 %
|
||
|
||
||T1||/||T2|| : 0.7927
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 15 | | 0.149796 |
|
||
| 5 2 | 1 1 | 5 | | -0.597893 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.757083 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9763
|
||
|
||
|
||
Printed all single excitations greater than 0.124243
|
||
|
||
|
||
Printed all double excitations greater than 0.156728
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.8884 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.2262 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6098 % / 96.1640 %
|
||
|
||
||T1||/||T2|| : 0.1826
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | -0.042621 |
|
||
| 1 6 | 2 1 | 15 | | 0.142978 |
|
||
| 5 2 | 1 1 | 5 | | -0.046963 |
|
||
| 5 2 | 2 1 | 6 | | -0.042983 |
|
||
| 5 2 | 3 1 | 7 | | -0.060226 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.604456 |
|
||
| 1 1 6 1 | 3 1 1 2 | 16 6 | (-) 586 | -0.757777 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
|
||
Printed all single excitations greater than 0.035923
|
||
|
||
|
||
Printed all double excitations greater than 0.196747
|
||
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= 0.543007
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.200934 5.467697
|
||
2 0.560220 15.244352
|
||
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= 0.560220
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.200889 5.466475
|
||
2 0.559819 15.233463
|
||
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= 0.559819
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.200890 5.466492
|
||
2 0.559829 15.233711
|
||
|
||
Converged root to diff. -0.000009 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -198.543016233871100
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4665 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3376 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1048 % / 4.5575 %
|
||
|
||
||T1||/||T2|| : 4.5220
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 5 | | 0.972185 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.200837 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9927
|
||
|
||
|
||
Printed all single excitations greater than 0.195282
|
||
|
||
|
||
Printed all double excitations greater than 0.043185
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2337 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 37.7371 %
|
||
|
||
Double Excitation Contribution (+/-): 1.0393 % / 61.2237 %
|
||
|
||
||T1||/||T2|| : 0.7785
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 15 | | 0.153389 |
|
||
| 5 2 | 1 1 | 5 | | -0.589342 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.761391 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
|
||
Printed all single excitations greater than 0.122861
|
||
|
||
|
||
Printed all double excitations greater than 0.157814
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.200890
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.201806 5.491425
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.201806
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.201807 5.491436
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -198.901038263198586
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4914 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5039 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1052 % / 4.3909 %
|
||
|
||
||T1||/||T2|| : 4.6089
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 5 | | 0.973042 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.196714 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9927
|
||
|
||
|
||
Printed all single excitations greater than 0.195452
|
||
|
||
|
||
Printed all double excitations greater than 0.042408
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
Converging for 3 roots.
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.268111
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2119049636 5.7662273813
|
||
2 0.6301252554 17.1465804255
|
||
3 1.1512535217 31.3272019009
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.890939862201265
|
||
@@ 7 2 -198.472719570417496
|
||
@@ 7 3 -197.951591304173036
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7662 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 75.6940 %
|
||
|
||
Double Excitation Contribution : 24.3060 %
|
||
|
||
||T1||/||T2|| : 1.7647
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 6 | | 0.867144 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.470497 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
Printed all single excitations greater than 0.174005
|
||
|
||
Printed all double excitations greater than 0.098602
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1466 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 20.3971 %
|
||
|
||
Double Excitation Contribution : 79.6029 %
|
||
|
||
||T1||/||T2|| : 0.5062
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 6 | | -0.441039 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.866485 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
Printed all single excitations greater than 0.090326
|
||
|
||
Printed all double excitations greater than 0.178441
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.3272 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9591 %
|
||
|
||
Double Excitation Contribution : 99.0409 %
|
||
|
||
||T1||/||T2|| : 0.0984
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 16 | | 0.075746 |
|
||
| 5 3 | 1 1 | 6 | | -0.045512 |
|
||
| 5 3 | 3 1 | 8 | | -0.028519 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.669310 |
|
||
| 7 1 1 1 | 2 3 1 2 | 2 8 | 819 | 0.721919 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9888
|
||
|
||
Printed all single excitations greater than 0.019587
|
||
|
||
Printed all double excitations greater than 0.199039
|
||
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= 1.151254
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.212499 5.782396
|
||
2 0.633619 17.241639
|
||
3 1.153941 31.400340
|
||
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= 1.153941
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.212486 5.782043
|
||
2 0.633540 17.239503
|
||
3 1.153882 31.398722
|
||
|
||
Converged root to diff. 0.000059 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -197.948962976038473
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7820 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 76.0176 %
|
||
|
||
Double Excitation Contribution : 23.9824 %
|
||
|
||
||T1||/||T2|| : 1.7804
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 6 | | 0.869006 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.467093 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
Printed all single excitations greater than 0.174376
|
||
|
||
Printed all double excitations greater than 0.097944
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2395 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 20.2674 %
|
||
|
||
Double Excitation Contribution : 79.7326 %
|
||
|
||
||T1||/||T2|| : 0.5042
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 6 | | -0.439461 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.866961 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9720
|
||
|
||
Printed all single excitations greater than 0.090039
|
||
|
||
Printed all double excitations greater than 0.178586
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.3987 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9687 %
|
||
|
||
Double Excitation Contribution : 99.0313 %
|
||
|
||
||T1||/||T2|| : 0.0989
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 16 | | 0.076201 |
|
||
| 5 3 | 1 1 | 6 | | -0.045769 |
|
||
| 5 3 | 3 1 | 8 | | -0.028593 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.669747 |
|
||
| 7 1 1 1 | 2 3 1 2 | 2 8 | 819 | 0.721390 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9888
|
||
|
||
Printed all single excitations greater than 0.019684
|
||
|
||
Printed all double excitations greater than 0.199029
|
||
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= 0.633540
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.214821 5.845586
|
||
2 0.646633 17.595779
|
||
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= 0.646633
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.214767 5.844103
|
||
2 0.646346 17.587967
|
||
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= 0.646346
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.214768 5.844134
|
||
2 0.646352 17.588143
|
||
|
||
Converged root to diff. -0.000006 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -198.456492443637302
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8441 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 77.1833 %
|
||
|
||
Double Excitation Contribution : 22.8167 %
|
||
|
||
||T1||/||T2|| : 1.8392
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 6 | | 0.875675 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.454618 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9867
|
||
|
||
Printed all single excitations greater than 0.175708
|
||
|
||
Printed all double excitations greater than 0.095534
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5881 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 19.7583 %
|
||
|
||
Double Excitation Contribution : 80.2417 %
|
||
|
||
||T1||/||T2|| : 0.4962
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 6 | | -0.433240 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.868948 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9710
|
||
|
||
Printed all single excitations greater than 0.088901
|
||
|
||
Printed all double excitations greater than 0.179155
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.214768
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.216394 5.888376
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.216394
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.216388 5.888226
|
||
|
||
Converged root to diff. 0.000006 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -198.886456495290645
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8882 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 77.9287 %
|
||
|
||
Double Excitation Contribution : 22.0713 %
|
||
|
||
||T1||/||T2|| : 1.8790
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 6 | | 0.879911 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.446463 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9867
|
||
|
||
Printed all single excitations greater than 0.176554
|
||
|
||
Printed all double excitations greater than 0.093960
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
Converging for 3 roots.
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.290644
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1986389718 5.4052413805
|
||
2 0.5390076553 14.6671444016
|
||
3 1.1690333914 31.8110167674
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.904205854039276
|
||
@@ 7 2 -198.563837170491098
|
||
@@ 7 3 -197.933811434440628
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4052 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8375 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1038 % / 5.0587 %
|
||
|
||
||T1||/||T2|| : 4.2861
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 6 | | 0.969606 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.212759 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9927
|
||
|
||
|
||
Printed all single excitations greater than 0.194769
|
||
|
||
|
||
Printed all double excitations greater than 0.045442
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6671 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 38.7754 %
|
||
|
||
Double Excitation Contribution (+/-): 1.0093 % / 60.2154 %
|
||
|
||
||T1||/||T2|| : 0.7958
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 16 | | 0.148929 |
|
||
| 5 3 | 1 1 | 6 | | -0.599757 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.756194 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
|
||
Printed all single excitations greater than 0.124540
|
||
|
||
|
||
Printed all double excitations greater than 0.156492
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.8110 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.1866 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6069 % / 96.2066 %
|
||
|
||
||T1||/||T2|| : 0.1814
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | -0.042542 |
|
||
| 1 7 | 2 1 | 16 | | 0.141595 |
|
||
| 5 3 | 1 1 | 6 | | -0.046710 |
|
||
| 5 3 | 2 1 | 7 | | -0.043537 |
|
||
| 5 3 | 3 1 | 8 | | -0.060180 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.602486 |
|
||
| 7 1 1 1 | 2 3 1 2 | 2 8 | (-) 819 | -0.759713 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
|
||
Printed all single excitations greater than 0.035702
|
||
|
||
|
||
Printed all double excitations greater than 0.196788
|
||
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= 1.169033
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.199054 5.416529
|
||
2 0.543099 14.778464
|
||
3 1.171943 31.890194
|
||
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= 1.171943
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.199049 5.416385
|
||
2 0.543007 14.775962
|
||
3 1.171878 31.888428
|
||
|
||
Converged root to diff. 0.000065 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -197.930966626985082
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4164 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9401 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1039 % / 4.9559 %
|
||
|
||
||T1||/||T2|| : 4.3317
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 6 | | 0.970136 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.210368 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9927
|
||
|
||
|
||
Printed all single excitations greater than 0.194874
|
||
|
||
|
||
Printed all double excitations greater than 0.044988
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7760 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 38.5910 %
|
||
|
||
Double Excitation Contribution (+/-): 1.0153 % / 60.3936 %
|
||
|
||
||T1||/||T2|| : 0.7927
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 16 | | 0.149796 |
|
||
| 5 3 | 1 1 | 6 | | -0.597893 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.757083 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9763
|
||
|
||
|
||
Printed all single excitations greater than 0.124243
|
||
|
||
|
||
Printed all double excitations greater than 0.156728
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.8884 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.2262 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6098 % / 96.1640 %
|
||
|
||
||T1||/||T2|| : 0.1826
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | -0.042621 |
|
||
| 1 7 | 2 1 | 16 | | 0.142978 |
|
||
| 5 3 | 1 1 | 6 | | -0.046963 |
|
||
| 5 3 | 2 1 | 7 | | -0.042983 |
|
||
| 5 3 | 3 1 | 8 | | -0.060226 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.604456 |
|
||
| 7 1 1 1 | 2 3 1 2 | 2 8 | (-) 819 | -0.757777 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
|
||
Printed all single excitations greater than 0.035923
|
||
|
||
|
||
Printed all double excitations greater than 0.196747
|
||
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= 0.543007
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.200934 5.467697
|
||
2 0.560220 15.244352
|
||
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= 0.560220
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.200889 5.466475
|
||
2 0.559819 15.233463
|
||
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= 0.559819
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.200890 5.466492
|
||
2 0.559829 15.233711
|
||
|
||
Converged root to diff. -0.000009 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -198.543016233871100
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4665 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3376 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1048 % / 4.5575 %
|
||
|
||
||T1||/||T2|| : 4.5220
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 6 | | 0.972185 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.200837 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9927
|
||
|
||
|
||
Printed all single excitations greater than 0.195282
|
||
|
||
|
||
Printed all double excitations greater than 0.043185
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2337 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 37.7371 %
|
||
|
||
Double Excitation Contribution (+/-): 1.0393 % / 61.2237 %
|
||
|
||
||T1||/||T2|| : 0.7785
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 16 | | 0.153389 |
|
||
| 5 3 | 1 1 | 6 | | -0.589342 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.761391 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
|
||
Printed all single excitations greater than 0.122861
|
||
|
||
|
||
Printed all double excitations greater than 0.157814
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.200890
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.201806 5.491425
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.201806
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.201807 5.491436
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -198.901038263198586
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4914 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5039 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1052 % / 4.3909 %
|
||
|
||
||T1||/||T2|| : 4.6089
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 6 | | 0.973042 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.196714 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9927
|
||
|
||
|
||
Printed all single excitations greater than 0.195452
|
||
|
||
|
||
Printed all double excitations greater than 0.042408
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1272
|
||
Converging for 3 roots.
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.395822
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2957989043 8.0490976344
|
||
2 0.6322512857 17.2044326535
|
||
3 1.3924447720 37.8903496816
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.807045921510252
|
||
@@ 8 2 -198.470593540093063
|
||
@@ 8 3 -197.710400053848872
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0491 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0244 %
|
||
|
||
Double Excitation Contribution : 99.9756 %
|
||
|
||
||T1||/||T2|| : 0.0156
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.007940 |
|
||
| 2 7 | 2 1 | 11 | | 0.003199 |
|
||
| 3 6 | 1 1 | 8 | | -0.007940 |
|
||
| 3 6 | 2 1 | 9 | | -0.003199 |
|
||
| 6 3 | 1 1 | 5 | | -0.006219 |
|
||
| 6 3 | 2 1 | 6 | | -0.003194 |
|
||
| 7 2 | 1 1 | 3 | | 0.006219 |
|
||
| 7 2 | 2 1 | 4 | | 0.003194 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.703163 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.703163 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9945
|
||
|
||
Printed all single excitations greater than 0.003126
|
||
|
||
Printed all double excitations greater than 0.199976
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2044 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0474 %
|
||
|
||
Double Excitation Contribution : 99.9526 %
|
||
|
||
||T1||/||T2|| : 0.0218
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.011311 |
|
||
| 3 6 | 1 1 | 8 | | 0.011311 |
|
||
| 6 3 | 1 1 | 5 | | 0.008791 |
|
||
| 7 2 | 1 1 | 3 | | 0.008791 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.697865 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.697865 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9871
|
||
|
||
Printed all single excitations greater than 0.004356
|
||
|
||
Printed all double excitations greater than 0.199953
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.8903 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9450 %
|
||
|
||
Double Excitation Contribution : 5.0550 %
|
||
|
||
||T1||/||T2|| : 4.3339
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | -0.679792 |
|
||
| 3 6 | 1 1 | 8 | | 0.679792 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.054507 |
|
||
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.112140 |
|
||
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.112140 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.054507 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
Printed all single excitations greater than 0.194879
|
||
|
||
Printed all double excitations greater than 0.044967
|
||
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= 1.392445
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.295885 8.051452
|
||
2 0.632542 17.212350
|
||
3 1.392439 37.890203
|
||
|
||
Converged root to diff. 0.000005 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -197.710405450310645
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0515 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0244 %
|
||
|
||
Double Excitation Contribution : 99.9756 %
|
||
|
||
||T1||/||T2|| : 0.0156
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.007942 |
|
||
| 2 7 | 2 1 | 11 | | 0.003199 |
|
||
| 3 6 | 1 1 | 8 | | -0.007942 |
|
||
| 3 6 | 2 1 | 9 | | -0.003199 |
|
||
| 6 3 | 1 1 | 5 | | -0.006219 |
|
||
| 6 3 | 2 1 | 6 | | -0.003194 |
|
||
| 7 2 | 1 1 | 3 | | 0.006219 |
|
||
| 7 2 | 2 1 | 4 | | 0.003194 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.703163 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.703163 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9945
|
||
|
||
Printed all single excitations greater than 0.003127
|
||
|
||
Printed all double excitations greater than 0.199976
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2123 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0475 %
|
||
|
||
Double Excitation Contribution : 99.9525 %
|
||
|
||
||T1||/||T2|| : 0.0218
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.011312 |
|
||
| 3 6 | 1 1 | 8 | | 0.011312 |
|
||
| 6 3 | 1 1 | 5 | | 0.008797 |
|
||
| 7 2 | 1 1 | 3 | | 0.008797 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.697855 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.697855 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9871
|
||
|
||
Printed all single excitations greater than 0.004357
|
||
|
||
Printed all double excitations greater than 0.199953
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.8902 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9450 %
|
||
|
||
Double Excitation Contribution : 5.0550 %
|
||
|
||
||T1||/||T2|| : 4.3339
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | -0.679792 |
|
||
| 3 6 | 1 1 | 8 | | 0.679791 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.054507 |
|
||
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.112140 |
|
||
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.112140 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.054507 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
Printed all single excitations greater than 0.194879
|
||
|
||
Printed all double excitations greater than 0.044967
|
||
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= 0.632542
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.312485 8.503156
|
||
2 0.682988 18.585043
|
||
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= 0.682988
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.311533 8.477242
|
||
2 0.680351 18.513303
|
||
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= 0.680351
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.311583 8.478609
|
||
2 0.680492 18.517122
|
||
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= 0.680492
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.311580 8.478536
|
||
2 0.680484 18.516919
|
||
|
||
Converged root to diff. 0.000007 for root 2 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -198.422360554535317
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4785 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0258 %
|
||
|
||
Double Excitation Contribution : 99.9742 %
|
||
|
||
||T1||/||T2|| : 0.0161
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.008270 |
|
||
| 3 6 | 1 1 | 8 | | -0.008270 |
|
||
| 6 3 | 1 1 | 5 | | -0.006348 |
|
||
| 7 2 | 1 1 | 3 | | 0.006348 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.703174 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.703174 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9945
|
||
|
||
Printed all single excitations greater than 0.003215
|
||
|
||
Printed all double excitations greater than 0.199974
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5169 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0615 %
|
||
|
||
Double Excitation Contribution : 99.9385 %
|
||
|
||
||T1||/||T2|| : 0.0248
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.013331 |
|
||
| 3 6 | 1 1 | 8 | | 0.013331 |
|
||
| 6 3 | 1 1 | 5 | | 0.009845 |
|
||
| 7 2 | 1 1 | 3 | | 0.009845 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.695990 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.695990 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
Printed all single excitations greater than 0.004962
|
||
|
||
Printed all double excitations greater than 0.199938
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.311580
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.318148 8.657244
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.318148
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.318038 8.654262
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.318038
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.318040 8.654311
|
||
|
||
Converged root to diff. -0.000002 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -198.784804725548724
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6543 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0264 %
|
||
|
||
Double Excitation Contribution : 99.9736 %
|
||
|
||
||T1||/||T2|| : 0.0162
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.008381 |
|
||
| 3 6 | 1 1 | 8 | | -0.008381 |
|
||
| 6 3 | 1 1 | 5 | | -0.006403 |
|
||
| 7 2 | 1 1 | 3 | | 0.006403 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.703178 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.703178 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9946
|
||
|
||
Printed all single excitations greater than 0.003247
|
||
|
||
Printed all double excitations greater than 0.199974
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2533
|
||
Converging for 3 roots.
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.352857
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2998532523 8.1594220550
|
||
2 0.5394184094 14.6783215871
|
||
3 1.3490881893 36.7105570529
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.802991573529084
|
||
@@ 8 2 -198.563426416468644
|
||
@@ 8 3 -197.753756636503056
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1594 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0981 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0419 % / 99.8600 %
|
||
|
||
||T1||/||T2|| : 0.0313
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.015892 |
|
||
| 2 7 | 2 1 | 11 | | 0.006517 |
|
||
| 3 6 | 1 1 | 8 | | 0.015892 |
|
||
| 3 6 | 2 1 | 9 | | 0.006517 |
|
||
| 6 3 | 1 1 | 5 | | -0.012408 |
|
||
| 6 3 | 2 1 | 6 | | -0.006425 |
|
||
| 7 2 | 1 1 | 3 | | -0.012408 |
|
||
| 7 2 | 2 1 | 4 | | -0.006425 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.702761 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.702761 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9943
|
||
|
||
|
||
Printed all single excitations greater than 0.006263
|
||
|
||
|
||
Printed all double excitations greater than 0.199902
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6783 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1572 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0660 % / 99.7768 %
|
||
|
||
||T1||/||T2|| : 0.0397
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.020136 |
|
||
| 2 7 | 2 1 | 11 | | 0.008287 |
|
||
| 3 6 | 1 1 | 8 | | -0.020136 |
|
||
| 3 6 | 2 1 | 9 | | -0.008287 |
|
||
| 6 3 | 1 1 | 5 | | 0.016138 |
|
||
| 7 2 | 1 1 | 3 | | -0.016138 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.697519 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.697519 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9872
|
||
|
||
|
||
Printed all single excitations greater than 0.007930
|
||
|
||
|
||
Printed all double excitations greater than 0.199843
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.7106 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4372 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4047 % / 1.1580 %
|
||
|
||
||T1||/||T2|| : 7.9366
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.680561 |
|
||
| 3 6 | 1 1 | 8 | | 0.680561 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.051472 |
|
||
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.051472 |
|
||
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.035288 |
|
||
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.035288 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9665
|
||
|
||
|
||
Printed all single excitations greater than 0.198431
|
||
|
||
|
||
Printed all double excitations greater than 0.025002
|
||
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= 1.349088
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.299947 8.161972
|
||
2 0.539749 14.687309
|
||
3 1.349080 36.710331
|
||
|
||
Converged root to diff. 0.000008 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -197.753764957797500
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1620 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0981 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0419 % / 99.8600 %
|
||
|
||
||T1||/||T2|| : 0.0313
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.015896 |
|
||
| 2 7 | 2 1 | 11 | | 0.006517 |
|
||
| 3 6 | 1 1 | 8 | | 0.015896 |
|
||
| 3 6 | 2 1 | 9 | | 0.006517 |
|
||
| 6 3 | 1 1 | 5 | | -0.012407 |
|
||
| 6 3 | 2 1 | 6 | | -0.006425 |
|
||
| 7 2 | 1 1 | 3 | | -0.012407 |
|
||
| 7 2 | 2 1 | 4 | | -0.006425 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.702761 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.702761 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9943
|
||
|
||
|
||
Printed all single excitations greater than 0.006263
|
||
|
||
|
||
Printed all double excitations greater than 0.199902
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6873 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1574 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0660 % / 99.7766 %
|
||
|
||
||T1||/||T2|| : 0.0397
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.020150 |
|
||
| 2 7 | 2 1 | 11 | | 0.008289 |
|
||
| 3 6 | 1 1 | 8 | | -0.020150 |
|
||
| 3 6 | 2 1 | 9 | | -0.008289 |
|
||
| 6 3 | 1 1 | 5 | | 0.016148 |
|
||
| 7 2 | 1 1 | 3 | | -0.016148 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.697508 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.697508 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9872
|
||
|
||
|
||
Printed all single excitations greater than 0.007934
|
||
|
||
|
||
Printed all double excitations greater than 0.199843
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.7103 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4372 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4047 % / 1.1580 %
|
||
|
||
||T1||/||T2|| : 7.9366
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.680561 |
|
||
| 3 6 | 1 1 | 8 | | 0.680561 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.051472 |
|
||
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.051472 |
|
||
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.035288 |
|
||
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.035288 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9665
|
||
|
||
|
||
Printed all single excitations greater than 0.198431
|
||
|
||
|
||
Printed all double excitations greater than 0.025002
|
||
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= 0.539749
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.317019 8.626536
|
||
2 0.593733 16.156289
|
||
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= 0.593733
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.316040 8.599891
|
||
2 0.590933 16.080104
|
||
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= 0.590933
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.316091 8.601283
|
||
2 0.591080 16.084105
|
||
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= 0.591080
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.316089 8.601210
|
||
2 0.591072 16.083894
|
||
|
||
Converged root to diff. 0.000008 for root 2 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -198.511772567188984
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6012 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1036 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0412 % / 99.8552 %
|
||
|
||
||T1||/||T2|| : 0.0322
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.016539 |
|
||
| 2 7 | 2 1 | 11 | | 0.006525 |
|
||
| 3 6 | 1 1 | 8 | | 0.016539 |
|
||
| 3 6 | 2 1 | 9 | | 0.006525 |
|
||
| 6 3 | 1 1 | 5 | | -0.012671 |
|
||
| 7 2 | 1 1 | 3 | | -0.012671 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.702761 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.702761 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9943
|
||
|
||
|
||
Printed all single excitations greater than 0.006438
|
||
|
||
|
||
Printed all double excitations greater than 0.199896
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0839 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2073 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0662 % / 99.7265 %
|
||
|
||
||T1||/||T2|| : 0.0456
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.024062 |
|
||
| 3 6 | 1 1 | 8 | | -0.024062 |
|
||
| 6 3 | 1 1 | 5 | | 0.018235 |
|
||
| 7 2 | 1 1 | 3 | | -0.018235 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.695406 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.695406 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.009106
|
||
|
||
|
||
Printed all double excitations greater than 0.199793
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.316089
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.320876 8.731483
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.320876
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.320797 8.729324
|
||
|
||
Converged root to diff. 0.000079 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -198.782048073923534
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7293 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1051 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0410 % / 99.8539 %
|
||
|
||
||T1||/||T2|| : 0.0324
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.016696 |
|
||
| 2 7 | 2 1 | 11 | | 0.006532 |
|
||
| 3 6 | 1 1 | 8 | | 0.016696 |
|
||
| 3 6 | 2 1 | 9 | | 0.006532 |
|
||
| 6 3 | 1 1 | 5 | | -0.012755 |
|
||
| 7 2 | 1 1 | 3 | | -0.012755 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.702760 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.702760 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9943
|
||
|
||
|
||
Printed all single excitations greater than 0.006485
|
||
|
||
|
||
Printed all double excitations greater than 0.199895
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -198.6767791646
|
||
Total MP2 energy: -199.0832064314
|
||
Total CC2 energy: -199.0898102021
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.9831919 | 26.75401 | 215785.683 | 89.76 |
|
||
| ^1Ag | 2 | 1.4397456 | 39.17747 | 315987.623 | 2.22 |
|
||
| ^1Ag | 3 | 1.4408112 | 39.20647 | 316221.513 | 4.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.8903023 | 24.22636 | 195398.766 | 98.85 |
|
||
| ^3Ag | 2 | 1.3668312 | 37.19337 | 299984.772 | 99.46 |
|
||
| ^3Ag | 3 | 1.4414427 | 39.22365 | 316360.113 | 98.85 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.1469249 | 3.99803 | 32246.281 | 95.34 |
|
||
| ^1B3u | 2 | 1.4220208 | 38.69515 | 312097.485 | 92.23 |
|
||
| ^1B3u | 3 | 1.5785349 | 42.95412 | 346448.366 | 32.63 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.1002883 | 2.72898 | 22010.735 | 98.80 |
|
||
| ^3B3u | 2 | 1.3918216 | 37.87339 | 305469.524 | 97.70 |
|
||
| ^3B3u | 3 | 1.5621073 | 42.50710 | 342842.917 | 61.41 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.1469249 | 3.99803 | 32246.281 | 95.34 |
|
||
| ^1B2u | 2 | 1.4220208 | 38.69515 | 312097.485 | 92.23 |
|
||
| ^1B2u | 3 | 1.5785349 | 42.95412 | 346448.366 | 32.63 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.1002883 | 2.72898 | 22010.735 | 98.80 |
|
||
| ^3B2u | 2 | 1.3918216 | 37.87339 | 305469.524 | 97.70 |
|
||
| ^3B2u | 3 | 1.5621073 | 42.50710 | 342842.917 | 61.41 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 1.4397456 | 39.17747 | 315987.622 | 1.12 |
|
||
| ^1B1g | 2 | 1.4851595 | 40.41324 | 325954.820 | 94.72 |
|
||
| ^1B1g | 3 | 1.4925458 | 40.61424 | 327575.928 | 93.06 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 1.4396451 | 39.17474 | 315965.575 | 5.12 |
|
||
| ^3B1g | 2 | 1.4414445 | 39.22370 | 316360.507 | 98.85 |
|
||
| ^3B1g | 3 | 1.4847187 | 40.40125 | 325858.085 | 97.49 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.5643469 | 15.35666 | 123859.822 | 97.12 |
|
||
| ^1B1u | 2 | 1.1685412 | 31.79762 | 256465.138 | 88.15 |
|
||
| ^1B1u | 3 | 1.3859102 | 37.71254 | 304172.134 | 94.68 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.2086362 | 5.67728 | 45790.361 | 99.62 |
|
||
| ^3B1u | 2 | 1.0804829 | 29.40144 | 237138.586 | 98.80 |
|
||
| ^3B1u | 3 | 1.2864433 | 35.00590 | 282341.662 | 98.84 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.2534163 | 6.89581 | 55618.456 | 93.91 |
|
||
| ^1B2g | 2 | 1.4608926 | 39.75291 | 320628.870 | 31.00 |
|
||
| ^1B2g | 3 | 1.5390140 | 41.87870 | 337774.532 | 85.87 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.2188348 | 5.95480 | 48028.695 | 98.60 |
|
||
| ^3B2g | 2 | 1.4374772 | 39.11574 | 315489.772 | 68.71 |
|
||
| ^3B2g | 3 | 1.4975954 | 40.75164 | 328684.205 | 94.60 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.2534163 | 6.89581 | 55618.456 | 93.91 |
|
||
| ^1B3g | 2 | 1.4608926 | 39.75291 | 320628.870 | 31.00 |
|
||
| ^1B3g | 3 | 1.5390140 | 41.87870 | 337774.532 | 85.87 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.2188348 | 5.95480 | 48028.695 | 98.60 |
|
||
| ^3B3g | 2 | 1.4374772 | 39.11574 | 315489.772 | 68.71 |
|
||
| ^3B3g | 3 | 1.4975954 | 40.75164 | 328684.205 | 94.60 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 1.3789811 | 37.52398 | 302651.366 | 95.02 |
|
||
| ^1Au | 2 | 1.3859109 | 37.71255 | 304172.272 | 94.68 |
|
||
| ^1Au | 3 | 1.5599807 | 42.44924 | 342376.195 | 1.05 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 1.3425678 | 36.53313 | 294659.574 | 98.33 |
|
||
| ^3Au | 2 | 1.3793598 | 37.53429 | 302734.471 | 97.83 |
|
||
| ^3Au | 3 | 1.5594033 | 42.43352 | 342249.468 | 5.72 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -198.1066182766
|
||
2 ^1Ag -197.6500646420
|
||
3 ^1Ag -197.6489989593
|
||
1 ^3Ag -198.1995079088
|
||
2 ^3Ag -197.7229789975
|
||
3 ^3Ag -197.6483674523
|
||
1 ^1B3u -198.9428853326
|
||
2 ^1B3u -197.6677894165
|
||
3 ^1B3u -197.5112752844
|
||
1 ^3B3u -198.9895219142
|
||
2 ^3B3u -197.6979886276
|
||
3 ^3B3u -197.5277029199
|
||
1 ^1B2u -198.9428853326
|
||
2 ^1B2u -197.6677894165
|
||
3 ^1B2u -197.5112752844
|
||
1 ^3B2u -198.9895219142
|
||
2 ^3B2u -197.6979886276
|
||
3 ^3B2u -197.5277029199
|
||
1 ^1B1g -197.6500646462
|
||
2 ^1B1g -197.6046507510
|
||
3 ^1B1g -197.5972644399
|
||
1 ^3B1g -197.6501650989
|
||
2 ^3B1g -197.6483656593
|
||
3 ^3B1g -197.6050915096
|
||
1 ^1B1u -198.5254633244
|
||
2 ^1B1u -197.9212690440
|
||
3 ^1B1u -197.7038999708
|
||
1 ^3B1u -198.8811739633
|
||
2 ^3B1u -198.0093272926
|
||
3 ^3B1u -197.8033669217
|
||
1 ^1B2g -198.8363938695
|
||
2 ^1B2g -197.6289175632
|
||
3 ^1B2g -197.5507961814
|
||
1 ^3B2g -198.8709753639
|
||
2 ^3B2g -197.6523330186
|
||
3 ^3B2g -197.5922147595
|
||
1 ^1B3g -198.8363938695
|
||
2 ^1B3g -197.6289175632
|
||
3 ^1B3g -197.5507961814
|
||
1 ^3B3g -198.8709753639
|
||
2 ^3B3g -197.6523330186
|
||
3 ^3B3g -197.5922147595
|
||
1 ^1Au -197.7108291031
|
||
2 ^1Au -197.7038993439
|
||
3 ^1Au -197.5298294590
|
||
1 ^3Au -197.7472423857
|
||
2 ^3Au -197.7104504450
|
||
3 ^3Au -197.5304068700
|
||
|
||
|
||
Total SCF energy: -198.6767791646
|
||
Total RSTAR energy: -199.0898102021
|
||
Total CCSD energy: -199.0920701769
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.3875411 | 10.54553 | 85055.430 | 0.06 |
|
||
| ^1Ag | 2 | 0.3931243 | 10.69746 | 86280.808 | 0.22 |
|
||
| ^1Ag | 3 | 0.8130304 | 22.12368 | 178439.538 | 37.82 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.8815952 | 23.98942 | 193487.770 | 98.31 |
|
||
| ^3Ag | 2 | 1.3579590 | 36.95194 | 298037.555 | 99.16 |
|
||
| ^3Ag | 3 | 1.4380977 | 39.13263 | 315625.956 | 98.95 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.1399112 | 3.80718 | 30706.964 | 91.52 |
|
||
| ^1B3u | 2 | 0.8313977 | 22.62348 | 182470.700 | 7.44 |
|
||
| ^1B3u | 3 | 1.2790147 | 34.80376 | 280711.283 | 1.16 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.0973610 | 2.64933 | 21368.265 | 98.28 |
|
||
| ^3B3u | 2 | 0.7691561 | 20.92980 | 168810.253 | 16.34 |
|
||
| ^3B3u | 3 | 1.2152334 | 33.06818 | 266712.906 | 3.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.1399112 | 3.80718 | 30706.964 | 91.52 |
|
||
| ^1B2u | 2 | 0.8313977 | 22.62348 | 182470.700 | 7.44 |
|
||
| ^1B2u | 3 | 1.2790147 | 34.80376 | 280711.283 | 1.16 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.0973610 | 2.64933 | 21368.265 | 98.28 |
|
||
| ^3B2u | 2 | 0.7691561 | 20.92980 | 168810.253 | 16.34 |
|
||
| ^3B2u | 3 | 1.2152334 | 33.06818 | 266712.906 | 3.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.3875407 | 10.54552 | 85055.358 | 0.03 |
|
||
| ^1B1g | 2 | 0.9075012 | 24.69436 | 199173.488 | 0.15 |
|
||
| ^1B1g | 3 | 1.4938340 | 40.64929 | 327858.670 | 96.20 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.3780439 | 10.28710 | 82971.048 | 0.12 |
|
||
| ^3B1g | 2 | 0.8254341 | 22.46120 | 181161.843 | 0.50 |
|
||
| ^3B1g | 3 | 1.4380977 | 39.13263 | 315625.956 | 98.95 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.5635623 | 15.33531 | 123687.637 | 94.44 |
|
||
| ^1B1u | 2 | 0.8763292 | 23.84613 | 192332.025 | 0.15 |
|
||
| ^1B1u | 3 | 0.9075905 | 24.69679 | 199193.085 | 7.63 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.1995474 | 5.42996 | 43795.584 | 99.57 |
|
||
| ^3B1u | 2 | 0.4178188 | 11.36943 | 91700.637 | 0.33 |
|
||
| ^3B1u | 3 | 1.0642379 | 28.95939 | 233573.223 | 97.33 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.2282696 | 6.21153 | 50099.382 | 84.60 |
|
||
| ^1B2g | 2 | 0.7452504 | 20.27929 | 163563.551 | 15.07 |
|
||
| ^1B2g | 3 | 1.2681105 | 34.50704 | 278318.092 | 1.39 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.2077673 | 5.65364 | 45599.656 | 97.09 |
|
||
| ^3B2g | 2 | 0.6651891 | 18.10072 | 145992.126 | 30.18 |
|
||
| ^3B2g | 3 | 1.2906444 | 35.12022 | 283263.695 | 5.27 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.2282696 | 6.21153 | 50099.382 | 84.60 |
|
||
| ^1B3g | 2 | 0.7452504 | 20.27929 | 163563.551 | 15.07 |
|
||
| ^1B3g | 3 | 1.2681105 | 34.50704 | 278318.092 | 1.39 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.2077673 | 5.65364 | 45599.656 | 97.09 |
|
||
| ^3B3g | 2 | 0.6651891 | 18.10072 | 145992.126 | 30.18 |
|
||
| ^3B3g | 3 | 1.2906444 | 35.12022 | 283263.695 | 5.27 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.4134504 | 11.25056 | 90741.882 | 0.03 |
|
||
| ^1Au | 2 | 0.8763292 | 23.84613 | 192332.027 | 0.15 |
|
||
| ^1Au | 3 | 1.3958217 | 37.98224 | 306347.453 | 96.25 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.4159616 | 11.31889 | 91293.013 | 0.13 |
|
||
| ^3Au | 2 | 0.7875283 | 21.42973 | 172842.473 | 0.51 |
|
||
| ^3Au | 3 | 1.3528567 | 36.81310 | 296917.721 | 98.86 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -198.7045291197
|
||
2 ^1Ag -198.6989458880
|
||
3 ^1Ag -198.2790398102
|
||
1 ^3Ag -198.2104750220
|
||
2 ^3Ag -197.7341111462
|
||
3 ^3Ag -197.6539724931
|
||
1 ^1B3u -198.9521589517
|
||
2 ^1B3u -198.2606724843
|
||
3 ^1B3u -197.8130554522
|
||
1 ^3B3u -198.9947091959
|
||
2 ^3B3u -198.3229140629
|
||
3 ^3B3u -197.8768367500
|
||
1 ^1B2u -198.9521589517
|
||
2 ^1B2u -198.2606724843
|
||
3 ^1B2u -197.8130554522
|
||
1 ^3B2u -198.9947091959
|
||
2 ^3B2u -198.3229140629
|
||
3 ^3B2u -197.8768367500
|
||
1 ^1B1g -198.7045294491
|
||
2 ^1B1g -198.1845689832
|
||
3 ^1B1g -197.5982361479
|
||
1 ^3B1g -198.7140262609
|
||
2 ^3B1g -198.2666360767
|
||
3 ^3B1g -197.6539724925
|
||
1 ^1B1u -198.5285078301
|
||
2 ^1B1u -198.2157409818
|
||
3 ^1B1u -198.1844796938
|
||
1 ^3B1u -198.8925228114
|
||
2 ^3B1u -198.6742513282
|
||
3 ^3B1u -198.0278322583
|
||
1 ^1B2g -198.8638005965
|
||
2 ^1B2g -198.3468197958
|
||
3 ^1B2g -197.8239596303
|
||
1 ^3B2g -198.8843028535
|
||
2 ^3B2g -198.4268811020
|
||
3 ^3B2g -197.8014258065
|
||
1 ^1B3g -198.8638005965
|
||
2 ^1B3g -198.3468197958
|
||
3 ^1B3g -197.8239596303
|
||
1 ^3B3g -198.8843028535
|
||
2 ^3B3g -198.4268811020
|
||
3 ^3B3g -197.8014258065
|
||
1 ^1Au -198.6786197355
|
||
2 ^1Au -198.2157409737
|
||
3 ^1Au -197.6962484640
|
||
1 ^3Au -198.6761086016
|
||
2 ^3Au -198.3045419161
|
||
3 ^3Au -197.7392134832
|
||
|
||
|
||
Total SCF energy: -198.6767791646
|
||
Total RSTAR energy: -199.0920701769
|
||
Total CC3 energy: -199.1028448258
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.2868709 | 7.80615 | 62960.882 | 0.05 |
|
||
| ^1Ag | 2 | 0.2955177 | 8.04145 | 64858.647 | 0.17 |
|
||
| ^1Ag | 3 | 0.7127163 | 19.39400 | 156423.155 | 18.75 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.8811737 | 23.97796 | 193395.267 | 97.98 |
|
||
| ^3Ag | 2 | 1.3523738 | 36.79996 | 296811.734 | 98.59 |
|
||
| ^3Ag | 3 | 1.4311999 | 38.94493 | 314112.076 | 98.29 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.1368648 | 3.72428 | 30038.345 | 89.06 |
|
||
| ^1B3u | 2 | 0.7240295 | 19.70184 | 158906.098 | 8.70 |
|
||
| ^1B3u | 3 | 1.1568953 | 31.48072 | 253909.173 | 0.86 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.0972958 | 2.64755 | 21353.964 | 97.83 |
|
||
| ^3B3u | 2 | 0.6592312 | 17.93859 | 144684.514 | 17.91 |
|
||
| ^3B3u | 3 | 1.0849756 | 29.52369 | 238124.615 | 2.31 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.1368648 | 3.72428 | 30038.345 | 89.06 |
|
||
| ^1B2u | 2 | 0.7240295 | 19.70184 | 158906.098 | 8.70 |
|
||
| ^1B2u | 3 | 1.1568953 | 31.48072 | 253909.173 | 0.86 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.0972958 | 2.64755 | 21353.964 | 97.83 |
|
||
| ^3B2u | 2 | 0.6592312 | 17.93859 | 144684.514 | 17.91 |
|
||
| ^3B2u | 3 | 1.0849756 | 29.52369 | 238124.615 | 2.31 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.2868709 | 7.80616 | 62960.892 | 0.02 |
|
||
| ^1B1g | 2 | 0.7170854 | 19.51289 | 157382.057 | 0.06 |
|
||
| ^1B1g | 3 | 1.4875003 | 40.47694 | 326468.582 | 93.85 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.2732151 | 7.43456 | 59963.773 | 0.10 |
|
||
| ^3B1g | 2 | 0.6381986 | 17.36627 | 140068.410 | 0.21 |
|
||
| ^3B1g | 3 | 1.4311999 | 38.94493 | 314112.076 | 98.29 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.5444110 | 14.81418 | 119484.392 | 92.80 |
|
||
| ^1B1u | 2 | 0.6804845 | 18.51692 | 149349.082 | 0.06 |
|
||
| ^1B1u | 3 | 0.7391771 | 20.11403 | 162230.613 | 5.01 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.2032418 | 5.53049 | 44606.422 | 99.54 |
|
||
| ^3B1u | 2 | 0.3229821 | 8.78879 | 70886.377 | 0.63 |
|
||
| ^3B1u | 3 | 1.0569521 | 28.76113 | 231974.164 | 95.52 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.2163883 | 5.88823 | 47491.749 | 77.93 |
|
||
| ^1B2g | 2 | 0.6463524 | 17.58814 | 141857.950 | 19.76 |
|
||
| ^1B2g | 3 | 1.1538818 | 31.39872 | 253247.791 | 0.97 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.2018066 | 5.49144 | 44291.421 | 95.50 |
|
||
| ^3B2g | 2 | 0.5598286 | 15.23371 | 122868.173 | 37.74 |
|
||
| ^3B2g | 3 | 1.1718782 | 31.88843 | 257197.533 | 3.23 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.2163883 | 5.88823 | 47491.749 | 77.93 |
|
||
| ^1B3g | 2 | 0.6463524 | 17.58814 | 141857.950 | 19.76 |
|
||
| ^1B3g | 3 | 1.1538818 | 31.39872 | 253247.791 | 0.97 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.2018066 | 5.49144 | 44291.421 | 95.50 |
|
||
| ^3B3g | 2 | 0.5598286 | 15.23371 | 122868.173 | 37.74 |
|
||
| ^3B3g | 3 | 1.1718782 | 31.88843 | 257197.533 | 3.23 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.3180401 | 8.65431 | 69801.733 | 0.03 |
|
||
| ^1Au | 2 | 0.6804843 | 18.51692 | 149349.033 | 0.06 |
|
||
| ^1Au | 3 | 1.3924394 | 37.89020 | 305605.116 | 94.95 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.3207968 | 8.72932 | 70406.748 | 0.11 |
|
||
| ^3Au | 2 | 0.5910723 | 16.08389 | 129725.365 | 0.21 |
|
||
| ^3Au | 3 | 1.3490799 | 36.71033 | 296088.804 | 98.44 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -198.8159739358
|
||
2 ^1Ag -198.8073270835
|
||
3 ^1Ag -198.3901284835
|
||
1 ^3Ag -198.2216711440
|
||
2 ^3Ag -197.7504710462
|
||
3 ^3Ag -197.6716448887
|
||
1 ^1B3u -198.9659800534
|
||
2 ^1B3u -198.3788153646
|
||
3 ^1B3u -197.9459494982
|
||
1 ^3B3u -199.0055490056
|
||
2 ^3B3u -198.4436136668
|
||
3 ^3B3u -198.0178692383
|
||
1 ^1B2u -198.9659800534
|
||
2 ^1B2u -198.3788153646
|
||
3 ^1B2u -197.9459494982
|
||
1 ^3B2u -199.0055490056
|
||
2 ^3B2u -198.4436136668
|
||
3 ^3B2u -198.0178692383
|
||
1 ^1B1g -198.8159738903
|
||
2 ^1B1g -198.3857594032
|
||
3 ^1B1g -197.6153445053
|
||
1 ^3B1g -198.8296297719
|
||
2 ^3B1g -198.4646461841
|
||
3 ^3B1g -197.6716448887
|
||
1 ^1B1u -198.5584338713
|
||
2 ^1B1u -198.4223603341
|
||
3 ^1B1u -198.3636677589
|
||
1 ^3B1u -198.8996030105
|
||
2 ^3B1u -198.7798627252
|
||
3 ^3B1u -198.0458927528
|
||
1 ^1B2g -198.8864564953
|
||
2 ^1B2g -198.4564924436
|
||
3 ^1B2g -197.9489629760
|
||
1 ^3B2g -198.9010382632
|
||
2 ^3B2g -198.5430162339
|
||
3 ^3B2g -197.9309666270
|
||
1 ^1B3g -198.8864564953
|
||
2 ^1B3g -198.4564924436
|
||
3 ^1B3g -197.9489629760
|
||
1 ^3B3g -198.9010382632
|
||
2 ^3B3g -198.5430162339
|
||
3 ^3B3g -197.9309666270
|
||
1 ^1Au -198.7848047255
|
||
2 ^1Au -198.4223605545
|
||
3 ^1Au -197.7104054503
|
||
1 ^3Au -198.7820480739
|
||
2 ^3Au -198.5117725672
|
||
3 ^3Au -197.7537649578
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 1536.703 287.195
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 10:07:14 2019
|
||
Host name : nazare014.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 25 minutes 37 seconds
|
||
Total wall time used in DALTON: 4 minutes 47 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 10:07:14 2019
|
||
Host name : nazare014.cluster
|