16040 lines
647 KiB
Plaintext
16040 lines
647 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 : nazare090.cluster
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* Work memory size : 6400000000 = 47.684 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/F2/DZ-FC
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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Compilation information
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-----------------------
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Who compiled | blondel-a
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Host | jaws.cluster
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System | Linux-3.10.0-862.9.1.el7.x86_64
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CMake generator | Unix Makefiles
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||
Processor | x86_64
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64-bit integers | ON
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||
MPI | OFF
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||
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/ifort
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Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/icc
|
||
C compiler version | icc (ICC) 18.0.3 20180410
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C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/icpc
|
||
C++ compiler version | icpc (ICC) 18.0.3 20180410
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||
Static linking | ON
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||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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||
Git branch | master
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Configuration time | 2018-07-26 15:11:23.544354
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Content of the .dal input file
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----------------------------------
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**DALTON INPUT
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.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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.DEROVL
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.DERHAM
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**WAVE FUNCTIONS
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||
.CC
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*CC INP
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.CC2
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.CCSD
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.CC3
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.FREEZE
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2 0
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*CCEXCI
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.NCCEXCI
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3 3 3 3 3 3 3 3
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3 3 3 3 3 3 3 3
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**END OF DALTON INPUT
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Content of the .mol file
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----------------------------
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BASIS
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cc-pVDZ
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N2/Scan
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Dalton Run w/o symmetry
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AtomTypes=1 Charge=0 Cartesian
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Charge=9.0 Atoms=2
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F 0.0000000 0.0000000000 0.000
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F 0.00000000 0.0000000000 2.700
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|
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*******************************************************************
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*********** Output from DALTON general input processing ***********
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*******************************************************************
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|
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--------------------------------------------------------------------------------
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Overall default print level: 0
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Print level for DALTON.STAT: 1
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|
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HERMIT 1- and 2-electron integral sections will be executed
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"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
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--------------------------------------------------------------------------------
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****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: N2/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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Atomic type no. 1
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--------------------
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Nuclear charge: 9.00000
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Number of symmetry independent centers: 2
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 9 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
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SYMADD: Requested addition of symmetry
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--------------------------------------
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Symmetry test threshold: 5.00E-06
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@ The molecule is centered at center of mass and rotated
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@ so principal axes of inertia are along coordinate axes.
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Symmetry class found: D(oo,h)
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Symmetry Independent Centres
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----------------------------
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9 : 0.00000000 0.00000000 1.35000000 Isotope 1
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The following elements were found: X Y Z
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SYMGRP: Point group information
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-------------------------------
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@ Full point group is: D(oo,h)
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@ Represented as: D2h
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@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
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* The point group was generated by:
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Reflection in the yz-plane
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Reflection in the xz-plane
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Reflection in the xy-plane
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* Group multiplication table
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||
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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E | E C2z C2y C2x i Oxy Oxz Oyz
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C2z | C2z E C2x C2y Oxy i Oyz Oxz
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C2y | C2y C2x E C2z Oxz Oyz i Oxy
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C2x | C2x C2y C2z E Oyz Oxz Oxy i
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i | i Oxy Oxz Oyz E C2z C2y C2x
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Oxy | Oxy i Oyz Oxz C2z E C2x C2y
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Oxz | Oxz Oyz i Oxy C2y C2x E C2z
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Oyz | Oyz Oxz Oxy i C2x C2y C2z E
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|
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* Character table
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|
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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Ag | 1 1 1 1 1 1 1 1
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B3u | 1 -1 -1 1 -1 1 1 -1
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B2u | 1 -1 1 -1 -1 1 -1 1
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B1g | 1 1 -1 -1 1 1 -1 -1
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B1u | 1 1 -1 -1 -1 -1 1 1
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||
B2g | 1 -1 1 -1 1 -1 1 -1
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||
B3g | 1 -1 -1 1 1 -1 -1 1
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Au | 1 1 1 1 -1 -1 -1 -1
|
||
|
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* Direct product table
|
||
|
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| Ag B3u B2u B1g B1u B2g B3g Au
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-----+----------------------------------------
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Ag | Ag B3u B2u B1g B1u B2g B3g Au
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B3u | B3u Ag B1g B2u B2g B1u Au B3g
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||
B2u | B2u B1g Ag B3u B3g Au B1u B2g
|
||
B1g | B1g B2u B3u Ag Au B3g B2g B1u
|
||
B1u | B1u B2g B3g Au Ag B3u B2u B1g
|
||
B2g | B2g B1u Au B3g B3u Ag B1g B2u
|
||
B3g | B3g Au B1u B2g B2u B1g Ag B3u
|
||
Au | Au B3g B2g B1u B1g B2u B3u Ag
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
F _1 18.998403
|
||
F _2 18.998403
|
||
|
||
Total mass: 37.996806 amu
|
||
Natural abundance: 100.000 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 1
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-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 1.3500000000
|
||
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.3500000000
|
||
|
||
|
||
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: 1.428778 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr)
|
||
between atoms 2 and 1, "F _2" and "F _1".
|
||
|
||
Min YX interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: F _2 F _1 1.428778
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 19.391745 0.000000 1.000000 0.000000
|
||
IC 19.391745 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 26061.55 MHz ( 0.869320 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 30.000000000000 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: 0.06 seconds
|
||
Total wall time used in HERMIT: 0.04 seconds
|
||
|
||
|
||
.----------------------------------.
|
||
| End of Integral Section (HERMIT) |
|
||
`----------------------------------'
|
||
|
||
|
||
|
||
.--------------------------------------------.
|
||
| Starting in Wave Function Section (SIRIUS) |
|
||
`--------------------------------------------'
|
||
|
||
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
|
||
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
|
||
|
||
*** Output from Huckel module :
|
||
|
||
Using EWMO model: F
|
||
Using EHT model: T
|
||
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
|
||
|
||
Huckel EHT eigenvalues for symmetry : 1
|
||
-26.385499 -1.779386 -0.793208
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.798092
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.798092
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-26.385199 -1.458405 -0.568703
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.661908
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.661908
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 10:02:27 2019
|
||
Host name : nazare090.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 -198.598745999 1.66D+00 -1.99D+02 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.004529
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -198.679848489 3.03D-01 -8.11D-02 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.999876
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -198.684003339 7.96D-02 -4.15D-03 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.001871
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -198.684448527 2.60D-02 -4.45D-04 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.001120
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -198.684487327 3.75D-03 -3.88D-05 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.001316
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -198.684488066 1.91D-04 -7.39D-07 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.001293
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -198.684488068 9.62D-06 -1.84D-09 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.001294
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -198.684488068 1.03D-06 -4.66D-12 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.001294
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -198.684488068 2.71D-07 -2.84D-14 3 1 1 0 2 1 1 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -198.684488067741 2.71D-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 -26.43497224 -1.75965450 -0.73818786 1.49057914 1.73894346
|
||
3.47105798 3.87872645 7.53598922
|
||
|
||
2 B3u -0.80329266 1.30640610 3.68801397
|
||
|
||
3 B2u -0.80329266 1.30640610 3.68801397
|
||
|
||
4 B1g 3.87872645
|
||
|
||
5 B1u -26.43473363 -1.50385835 0.08329099 1.34781240 2.15052909
|
||
3.92540156 4.94863229 7.94659402
|
||
|
||
6 B2g -0.66578296 1.49681995 4.14024968
|
||
|
||
7 B3g -0.66578296 1.49681995 4.14024968
|
||
|
||
8 Au 3.92540156
|
||
|
||
E(LUMO) : 0.08329099 au (symmetry 5)
|
||
- E(HOMO) : -0.66578296 au (symmetry 6)
|
||
------------------------------------------
|
||
gap : 0.74907395 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.028 0.007
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -198.684488067741
|
||
@ Nuclear repulsion: 30.000000000000
|
||
@ Electronic energy: -228.684488067741
|
||
|
||
@ Final gradient norm: 0.000000271034
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 10:02:27 2019
|
||
Host name : nazare090.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 -0.0021 0.0069 -0.3128 0.2061 0.0273 -0.0000
|
||
2 F :s 0.0019 0.6650 0.1819 -1.3886 0.9423 0.2284 -0.0000
|
||
3 F :s -0.0002 -0.0229 0.0384 1.8178 -1.0100 -0.0691 0.0000
|
||
4 F :pz -0.0010 -0.0917 0.6402 -0.5121 -0.8943 -0.1431 0.0000
|
||
5 F :pz 0.0007 0.0108 0.0029 0.6607 0.9663 0.0894 -0.0000
|
||
6 F :dxx -0.0004 -0.0023 0.0039 -0.0817 0.0319 0.1609 -0.3531
|
||
7 F :dyy -0.0004 -0.0023 0.0039 -0.0817 0.0319 0.1609 0.3531
|
||
8 F :dzz -0.0006 0.0070 -0.0175 -0.0750 0.0965 -0.4241 -0.0000
|
||
|
||
Orbital 8
|
||
1 F :s 0.3836
|
||
2 F :s 2.8324
|
||
3 F :s -0.8714
|
||
4 F :pz 0.0517
|
||
5 F :pz -0.0405
|
||
6 F :dxx -0.5853
|
||
7 F :dyy -0.5853
|
||
8 F :dzz -0.5375
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 F :px 0.6825 -0.9473 -0.0383
|
||
2 F :px -0.0104 1.0807 0.0850
|
||
3 F :dxz -0.0105 -0.0143 0.6990
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 F :py 0.6825 -0.9473 -0.0383
|
||
2 F :py -0.0104 1.0807 0.0850
|
||
3 F :dyz -0.0105 -0.0143 0.6990
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1
|
||
1 F :dxy 0.7062
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :s 0.7075 0.0022 -0.0026 -0.0862 0.4963 -0.0000 -0.2162
|
||
2 F :s 0.0021 0.7337 -0.2204 -0.4960 1.9360 -0.0000 -0.7916
|
||
3 F :s -0.0013 0.0154 -0.1445 0.2352 -3.1657 0.0000 1.3921
|
||
4 F :pz -0.0008 0.0827 0.7267 -0.8667 -0.2919 -0.0000 0.1110
|
||
5 F :pz 0.0012 -0.0193 0.2214 1.4296 1.1596 0.0000 -0.7207
|
||
6 F :dxx -0.0003 -0.0001 -0.0014 -0.0232 0.0760 0.3540 -0.2457
|
||
7 F :dyy -0.0003 -0.0001 -0.0014 -0.0232 0.0760 -0.3540 -0.2457
|
||
8 F :dzz -0.0006 -0.0030 0.0067 -0.0257 0.1517 0.0000 0.4316
|
||
|
||
Orbital 8
|
||
1 F :s 0.3026
|
||
2 F :s 2.6006
|
||
3 F :s -0.1692
|
||
4 F :pz 0.0497
|
||
5 F :pz -0.3815
|
||
6 F :dxx -0.6201
|
||
7 F :dyy -0.6201
|
||
8 F :dzz -0.5521
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 F :px 0.7434 -0.9213 0.0894
|
||
2 F :px 0.0036 1.3208 -0.1759
|
||
3 F :dxz -0.0005 0.0318 0.7199
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 F :py 0.7434 -0.9213 0.0894
|
||
2 F :py 0.0036 1.3208 -0.1759
|
||
3 F :dyz -0.0005 0.0318 0.7199
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1
|
||
1 F :dxy 0.7080
|
||
|
||
Total CPU time used in SIRIUS : 0.06 seconds
|
||
Total wall time used in SIRIUS : 0.01 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 10:02:27 2019
|
||
Host name : nazare090.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 -26.4350
|
||
Freezing HF-orbital 16 of symmetry 5 and with orbital energy -26.4347
|
||
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 : -199.0850831203242137
|
||
Iter. 1: Coupled cluster CC2 energy : -199.0851116566709607
|
||
Iter. 2: Coupled cluster CC2 energy : -199.0899938252071308
|
||
Iter. 3: Coupled cluster CC2 energy : -199.0907989383953520
|
||
Iter. 4: Coupled cluster CC2 energy : -199.0907933086160710
|
||
Iter. 5: Coupled cluster CC2 energy : -199.0907945887440746
|
||
Iter. 6: Coupled cluster CC2 energy : -199.0907952921610047
|
||
Iter. 7: Coupled cluster CC2 energy : -199.0907954155662480
|
||
Iter. 8: Coupled cluster CC2 energy : -199.0907953683201583
|
||
Iter. 9: Coupled cluster CC2 energy : -199.0907953674969235
|
||
|
||
CC2 energy converged to within 0.10D-07 is -199.090795367497
|
||
Final 2-norm of the CC vector function: 2.32938298D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.6844880677
|
||
|
||
Total MP2 energy: -199.0850831203
|
||
|
||
Total CC2 energy: -199.0907953675
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0045625589 27.3355377537
|
||
2 1.4946512579 40.6715296382
|
||
3 1.4968890963 40.7324243194
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.086232808579240
|
||
@@ 1 2 -197.596144109614130
|
||
@@ 1 3 -197.593906271187450
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.3355 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.1187 %
|
||
|
||
Double Excitation Contribution : 8.8813 %
|
||
|
||
||T1||/||T2|| : 3.2031
|
||
|
||
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 | | 0.949320 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 7 1 | 768 | 0.158344 |
|
||
| 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.185410 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9801
|
||
|
||
Printed all single excitations greater than 0.190912
|
||
|
||
Printed all double excitations greater than 0.059603
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.6715 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.7629 %
|
||
|
||
Double Excitation Contribution : 93.2371 %
|
||
|
||
||T1||/||T2|| : 0.2693
|
||
|
||
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 | | 0.179921 |
|
||
| 7 7 | 1 1 | 23 | | -0.179921 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.681936 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.681936 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9974
|
||
|
||
Printed all single excitations greater than 0.052011
|
||
|
||
Printed all double excitations greater than 0.193119
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.7324 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 10.1579 %
|
||
|
||
Double Excitation Contribution : 89.8421 %
|
||
|
||
||T1||/||T2|| : 0.3362
|
||
|
||
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 | | -0.162981 |
|
||
| 3 3 | 1 1 | 13 | | -0.162981 |
|
||
| 6 6 | 1 1 | 21 | | 0.142732 |
|
||
| 7 7 | 1 1 | 23 | | 0.142732 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.661775 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.661775 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9848
|
||
|
||
Printed all single excitations greater than 0.063743
|
||
|
||
Printed all double excitations greater than 0.189570
|
||
|
||
--------------------------
|
||
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. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no. 13
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9079107637 24.7055086208
|
||
2 1.3767726306 37.4638890211
|
||
3 1.4553212760 39.6013063898
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.182884603747084
|
||
@@ 1 2 -197.714022736892019
|
||
@@ 1 3 -197.635474091509167
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.7055 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9070 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2199 % / 0.8731 %
|
||
|
||
||T1||/||T2|| : 9.5127
|
||
|
||
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 | | 0.986585 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.050702 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9879
|
||
|
||
|
||
Printed all single excitations greater than 0.198904
|
||
|
||
|
||
Printed all double excitations greater than 0.020909
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.4639 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6122 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1421 % / 0.2457 %
|
||
|
||
||T1||/||T2|| : 16.0274
|
||
|
||
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 | | 0.580890 |
|
||
| 3 3 | 1 1 | 13 | | 0.580890 |
|
||
| 6 6 | 1 1 | 21 | | 0.378848 |
|
||
| 7 7 | 1 1 | 23 | | 0.378848 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 6 1 | 1 1 1 2 | 13 3 | (+) 381 | -0.019534 |
|
||
| 5 3 7 1 | 1 1 1 2 | 14 3 | (+) 584 | -0.019534 |
|
||
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | -0.025963 |
|
||
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | -0.025963 |
|
||
| 3 2 7 6 | 1 1 1 1 | 24 22 | (+) 1044 | -0.013841 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
|
||
Printed all single excitations greater than 0.199612
|
||
|
||
|
||
Printed all double excitations greater than 0.012454
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.6013 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2158 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2880 % / 0.4962 %
|
||
|
||
||T1||/||T2|| : 11.2478
|
||
|
||
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 | | 0.637920 |
|
||
| 3 3 | 1 1 | 13 | | -0.637920 |
|
||
| 6 6 | 1 1 | 21 | | 0.298329 |
|
||
| 7 7 | 1 1 | 23 | | -0.298329 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 6 1 | 1 1 1 2 | 13 3 | (+) 381 | -0.031379 |
|
||
| 5 3 7 1 | 1 1 1 2 | 14 3 | (+) 584 | 0.031379 |
|
||
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | -0.035557 |
|
||
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | 0.035557 |
|
||
| 3 2 7 6 | 1 1 1 1 | 24 22 | (-) 1044 | -0.021437 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9984
|
||
|
||
|
||
Printed all single excitations greater than 0.199214
|
||
|
||
|
||
Printed all double excitations greater than 0.017711
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 14
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1697141418 4.6181567177
|
||
2 1.4089008219 38.3381415794
|
||
3 1.6101750249 43.8150912471
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.921081225721707
|
||
@@ 2 2 -197.681894545561534
|
||
@@ 2 3 -197.480620342623155
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6182 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7861 %
|
||
|
||
Double Excitation Contribution : 4.2139 %
|
||
|
||
||T1||/||T2|| : 4.7677
|
||
|
||
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 | | 0.974942 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 4 1 1 2 | 8 7 | 787 | -0.046266 |
|
||
| 5 5 2 1 | 6 1 1 2 | 10 7 | 789 | -0.043982 |
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.151328 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9887
|
||
|
||
Printed all single excitations greater than 0.195741
|
||
|
||
Printed all double excitations greater than 0.041055
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.3381 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5693 %
|
||
|
||
Double Excitation Contribution : 6.4307 %
|
||
|
||
||T1||/||T2|| : 3.8145
|
||
|
||
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 | | 0.960955 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.075824 |
|
||
| 1 5 6 1 | 5 1 1 2 | 18 7 | 797 | 0.125051 |
|
||
| 5 1 2 5 | 5 2 1 1 | 9 18 | 997 | -0.106759 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
Printed all single excitations greater than 0.193462
|
||
|
||
Printed all double excitations greater than 0.050718
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 43.8151 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1693 %
|
||
|
||
Double Excitation Contribution : 3.8307 %
|
||
|
||
||T1||/||T2|| : 5.0105
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | -0.979444 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | -0.099907 |
|
||
| 4 5 7 1 | 1 3 1 1 | 19 3 | 722 | 0.113525 |
|
||
| 1 7 6 3 | 3 1 1 1 | 16 15 | 947 | -0.057919 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9927
|
||
|
||
Printed all single excitations greater than 0.196132
|
||
|
||
Printed all double excitations greater than 0.039144
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 14
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1206366807 3.2826910682
|
||
2 1.3787712765 37.5182749432
|
||
3 1.5880753708 43.2137290683
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.970158686803217
|
||
@@ 2 2 -197.712024090971852
|
||
@@ 2 3 -197.502719996731258
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.2827 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8883 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2394 % / 0.8724 %
|
||
|
||
||T1||/||T2|| : 9.4313
|
||
|
||
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 | | 0.989533 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 2 2 1 1 | 14 16 | (+) 299 | 0.021704 |
|
||
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.027302 |
|
||
| 5 5 2 1 | 6 1 1 2 | 10 7 | (-) 789 | 0.021708 |
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.063383 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
|
||
Printed all single excitations greater than 0.198885
|
||
|
||
|
||
Printed all double excitations greater than 0.021088
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.5183 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0183 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6478 % / 1.3340 %
|
||
|
||
||T1||/||T2|| : 7.0328
|
||
|
||
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 | | 0.964356 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 2 1 1 | 9 16 | (+) 294 | 0.028782 |
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.035218 |
|
||
| 1 5 6 1 | 5 1 1 2 | 18 7 | (+) 797 | 0.056367 |
|
||
| 1 5 6 1 | 5 1 1 2 | 18 7 | (-) 797 | -0.055970 |
|
||
| 5 1 2 5 | 5 2 1 1 | 9 18 | (-) 997 | 0.045627 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
|
||
Printed all single excitations greater than 0.198008
|
||
|
||
|
||
Printed all double excitations greater than 0.028155
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 43.2137 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9814 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2446 % / 0.7740 %
|
||
|
||
||T1||/||T2|| : 9.8579
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | -0.974229 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 2 4 1 1 | 6 4 | (+) 63 | 0.022080 |
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.023321 |
|
||
| 4 5 7 1 | 1 3 1 1 | 19 3 | (-) 722 | -0.049224 |
|
||
| 1 7 6 3 | 3 1 1 1 | 16 15 | (-) 947 | 0.026472 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
|
||
Printed all single excitations greater than 0.198979
|
||
|
||
|
||
Printed all double excitations greater than 0.020185
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1697141418 4.6181567177
|
||
2 1.4089008219 38.3381415794
|
||
3 1.6101750249 43.8150912471
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.921081225721707
|
||
@@ 3 2 -197.681894545561505
|
||
@@ 3 3 -197.480620342623155
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6182 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7861 %
|
||
|
||
Double Excitation Contribution : 4.2139 %
|
||
|
||
||T1||/||T2|| : 4.7677
|
||
|
||
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 | | 0.974942 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 6 1 | 1 2 1 2 | 14 8 | 812 | -0.043982 |
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.151328 |
|
||
| 1 5 7 1 | 2 2 1 2 | 16 8 | 814 | -0.046266 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9887
|
||
|
||
Printed all single excitations greater than 0.195741
|
||
|
||
Printed all double excitations greater than 0.041055
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.3381 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5693 %
|
||
|
||
Double Excitation Contribution : 6.4307 %
|
||
|
||
||T1||/||T2|| : 3.8145
|
||
|
||
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 | | 0.960955 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 3 1 2 | 5 9 | 822 | 0.125051 |
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.075824 |
|
||
| 1 1 7 5 | 1 3 1 1 | 15 19 | 1022 | -0.106759 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
Printed all single excitations greater than 0.193462
|
||
|
||
Printed all double excitations greater than 0.050718
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 43.8151 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1693 %
|
||
|
||
Double Excitation Contribution : 3.8307 %
|
||
|
||
||T1||/||T2|| : 5.0105
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | -0.979444 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 5 3 1 1 | 19 3 | 722 | 0.113525 |
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | -0.099907 |
|
||
| 1 7 7 3 | 2 1 1 1 | 16 15 | 947 | -0.057919 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9927
|
||
|
||
Printed all single excitations greater than 0.196132
|
||
|
||
Printed all double excitations greater than 0.039144
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1206366807 3.2826910682
|
||
2 1.3787712765 37.5182749432
|
||
3 1.5880753708 43.2137290683
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.970158686803217
|
||
@@ 3 2 -197.712024090971852
|
||
@@ 3 3 -197.502719996731230
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.2827 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8883 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2394 % / 0.8724 %
|
||
|
||
||T1||/||T2|| : 9.4313
|
||
|
||
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 | | 0.989533 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 1 1 | 2 18 | (+) 325 | 0.021704 |
|
||
| 4 5 6 1 | 1 2 1 2 | 14 8 | (-) 812 | 0.021708 |
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.063383 |
|
||
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.027302 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
|
||
Printed all single excitations greater than 0.198885
|
||
|
||
|
||
Printed all double excitations greater than 0.021088
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.5183 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0183 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6478 % / 1.3340 %
|
||
|
||
||T1||/||T2|| : 7.0328
|
||
|
||
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 | | 0.964356 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 7 5 | 1 3 1 1 | 14 17 | (+) 318 | 0.028782 |
|
||
| 8 5 2 1 | 1 3 1 2 | 5 9 | (+) 822 | 0.056367 |
|
||
| 8 5 2 1 | 1 3 1 2 | 5 9 | (-) 822 | -0.055970 |
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.035218 |
|
||
| 1 1 7 5 | 1 3 1 1 | 15 19 | (-) 1022 | 0.045627 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
|
||
Printed all single excitations greater than 0.198008
|
||
|
||
|
||
Printed all double excitations greater than 0.028155
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 43.2137 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9814 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2446 % / 0.7740 %
|
||
|
||
||T1||/||T2|| : 9.8579
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | -0.974229 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 1 4 1 1 | 6 4 | (+) 63 | 0.022080 |
|
||
| 1 5 7 1 | 5 3 1 1 | 19 3 | (-) 722 | -0.049224 |
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.023321 |
|
||
| 1 7 7 3 | 2 1 1 1 | 16 15 | (-) 947 | 0.026472 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
|
||
Printed all single excitations greater than 0.198979
|
||
|
||
|
||
Printed all double excitations greater than 0.020185
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 1.4946512543 40.6715295418
|
||
2 1.5043991235 40.9367825546
|
||
3 1.5133524726 41.1804155759
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -197.596144113155304
|
||
@@ 4 2 -197.586396244000298
|
||
@@ 4 3 -197.577442894936695
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.6715 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.5038 %
|
||
|
||
Double Excitation Contribution : 96.4962 %
|
||
|
||
||T1||/||T2|| : 0.1906
|
||
|
||
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 | | 0.129504 |
|
||
| 7 6 | 1 1 | 8 | | 0.129502 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.981685 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9986
|
||
|
||
Printed all single excitations greater than 0.037437
|
||
|
||
Printed all double excitations greater than 0.196465
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.9368 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8290 %
|
||
|
||
Double Excitation Contribution : 4.1710 %
|
||
|
||
||T1||/||T2|| : 4.7932
|
||
|
||
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 | | -0.681418 |
|
||
| 3 2 | 1 1 | 3 | | 0.681331 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | -0.051622 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | 0.051629 |
|
||
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.103779 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.103792 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
Printed all single excitations greater than 0.195785
|
||
|
||
Printed all double excitations greater than 0.040846
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 41.1804 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0378 %
|
||
|
||
Double Excitation Contribution : 5.9622 %
|
||
|
||
||T1||/||T2|| : 3.9715
|
||
|
||
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 | | 0.685325 |
|
||
| 3 2 | 1 1 | 3 | | 0.685255 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.058080 |
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | -0.066038 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | -0.066037 |
|
||
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.117738 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | 0.117739 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
Printed all single excitations greater than 0.193946
|
||
|
||
Printed all double excitations greater than 0.048835
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 1.4553234792 39.6013663423
|
||
2 1.4938579304 40.6499421006
|
||
3 1.5048893999 40.9501236540
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -197.635471888297587
|
||
@@ 4 2 -197.596937437046961
|
||
@@ 4 3 -197.585905967601747
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.6014 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2157 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2881 % / 0.4962 %
|
||
|
||
||T1||/||T2|| : 11.2475
|
||
|
||
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 | | 0.637926 |
|
||
| 3 2 | 1 1 | 3 | | 0.637930 |
|
||
| 6 7 | 1 1 | 10 | | 0.298314 |
|
||
| 7 6 | 1 1 | 8 | | 0.298311 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | -0.031383 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | -0.031383 |
|
||
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.035560 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.035558 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9982
|
||
|
||
|
||
Printed all single excitations greater than 0.199214
|
||
|
||
|
||
Printed all double excitations greater than 0.017712
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.6499 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 31.4101 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0204 % / 68.5695 %
|
||
|
||
||T1||/||T2|| : 0.6767
|
||
|
||
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 | | -0.285992 |
|
||
| 3 2 | 1 1 | 3 | | 0.285993 |
|
||
| 6 7 | 1 1 | 10 | | -0.274046 |
|
||
| 7 6 | 1 1 | 8 | | 0.274040 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.827550 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9993
|
||
|
||
|
||
Printed all single excitations greater than 0.112089
|
||
|
||
|
||
Printed all double excitations greater than 0.165638
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.9501 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2563 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8083 % / 2.9355 %
|
||
|
||
||T1||/||T2|| : 5.0706
|
||
|
||
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 | | -0.689187 |
|
||
| 3 2 | 1 1 | 3 | | 0.689178 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | -0.050026 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | 0.050022 |
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.128571 |
|
||
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.055274 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | 0.055269 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9887
|
||
|
||
|
||
Printed all single excitations greater than 0.196221
|
||
|
||
|
||
Printed all double excitations greater than 0.038697
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.5906388979 16.0721019792
|
||
2 1.2198601559 33.1940833852
|
||
3 1.3887335962 37.7893634507
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.500156469630667
|
||
@@ 5 2 -197.870935211574903
|
||
@@ 5 3 -197.702061771326697
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0721 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1441 %
|
||
|
||
Double Excitation Contribution : 2.8559 %
|
||
|
||
||T1||/||T2|| : 5.8322
|
||
|
||
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 | | 0.957068 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.047944 |
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.096374 |
|
||
| 7 1 3 1 | 1 1 1 1 | 15 1 | 15 | 0.044640 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9641
|
||
|
||
Printed all single excitations greater than 0.197123
|
||
|
||
Printed all double excitations greater than 0.033799
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.1941 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.8055 %
|
||
|
||
Double Excitation Contribution : 11.1945 %
|
||
|
||
||T1||/||T2|| : 2.8166
|
||
|
||
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 | | 0.913315 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.243921 |
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | -0.112415 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | -0.112415 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9586
|
||
|
||
Printed all single excitations greater than 0.188473
|
||
|
||
Printed all double excitations greater than 0.066916
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.7894 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3433 %
|
||
|
||
Double Excitation Contribution : 4.6567 %
|
||
|
||
||T1||/||T2|| : 4.5249
|
||
|
||
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 | | -0.689608 |
|
||
| 3 7 | 1 1 | 24 | | 0.689608 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 2 1 2 | 5 7 | 155 | -0.096750 |
|
||
| 5 1 1 1 | 1 2 2 2 | 7 7 | 157 | 0.096750 |
|
||
| 7 1 3 1 | 1 2 1 2 | 15 7 | 165 | 0.065526 |
|
||
| 1 1 5 1 | 1 2 1 2 | 17 7 | 167 | -0.065526 |
|
||
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | 0.047694 |
|
||
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.047694 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9915
|
||
|
||
Printed all single excitations greater than 0.195288
|
||
|
||
Printed all double excitations greater than 0.043159
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.2497315275 6.7955405450
|
||
2 1.1261587893 30.6443394980
|
||
3 1.2880813300 35.0504759655
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.841063839964306
|
||
@@ 5 2 -197.964636578163379
|
||
@@ 5 3 -197.802714037453967
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7955 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6112 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1006 % / 0.2881 %
|
||
|
||
||T1||/||T2|| : 16.0065
|
||
|
||
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 | | 0.992034 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 7 | (-) 151 | 0.016662 |
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.015151 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9923
|
||
|
||
|
||
Printed all single excitations greater than 0.199611
|
||
|
||
|
||
Printed all double excitations greater than 0.012471
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.6443 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8710 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2094 % / 0.9195 %
|
||
|
||
||T1||/||T2|| : 9.3583
|
||
|
||
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 | | -0.974681 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | -0.053287 |
|
||
| 1 6 5 6 | 3 1 1 1 | 19 21 | (-) 519 | 0.024612 |
|
||
| 1 7 5 7 | 1 1 1 1 | 17 23 | (-) 567 | 0.024612 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9768
|
||
|
||
|
||
Printed all single excitations greater than 0.198868
|
||
|
||
|
||
Printed all double excitations greater than 0.021250
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.0505 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9487 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4272 % / 0.6242 %
|
||
|
||
||T1||/||T2|| : 9.7014
|
||
|
||
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 | | 0.665846 |
|
||
| 3 7 | 1 1 | 24 | | 0.665846 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 2 1 2 | 5 7 | (-) 155 | 0.038690 |
|
||
| 5 1 1 1 | 1 2 2 2 | 7 7 | (-) 157 | 0.038690 |
|
||
| 7 1 3 1 | 1 2 1 2 | 15 7 | (+) 165 | -0.022285 |
|
||
| 1 1 5 1 | 1 2 1 2 | 17 7 | (+) 167 | -0.022285 |
|
||
| 6 1 1 2 | 1 1 2 1 | 3 5 | (+) 679 | -0.031933 |
|
||
| 7 1 1 3 | 1 1 2 1 | 3 6 | (+) 1059 | -0.031933 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9448
|
||
|
||
|
||
Printed all single excitations greater than 0.198946
|
||
|
||
|
||
Printed all double excitations greater than 0.020507
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.2934147209 7.9842207024
|
||
2 1.5102204471 41.0951888269
|
||
3 1.5562713878 42.3482986694
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.797380646627147
|
||
@@ 6 2 -197.580574920430195
|
||
@@ 6 3 -197.534523979659696
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9842 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3767 %
|
||
|
||
Double Excitation Contribution : 5.6233 %
|
||
|
||
||T1||/||T2|| : 4.0967
|
||
|
||
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 | | 0.968052 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.185524 |
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.056410 |
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.048977 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9885
|
||
|
||
Printed all single excitations greater than 0.194295
|
||
|
||
Printed all double excitations greater than 0.047427
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 41.0952 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 67.8666 %
|
||
|
||
Double Excitation Contribution : 32.1334 %
|
||
|
||
||T1||/||T2|| : 1.4533
|
||
|
||
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 | | 0.335748 |
|
||
| 1 6 | 2 1 | 15 | | 0.338622 |
|
||
| 5 2 | 2 1 | 6 | | 0.668277 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.551881 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9892
|
||
|
||
Printed all single excitations greater than 0.164762
|
||
|
||
Printed all double excitations greater than 0.113373
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 42.3483 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 72.9168 %
|
||
|
||
Double Excitation Contribution : 27.0832 %
|
||
|
||
||T1||/||T2|| : 1.6408
|
||
|
||
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 | | -0.407147 |
|
||
| 1 6 | 2 1 | 15 | | -0.253877 |
|
||
| 5 2 | 2 1 | 6 | | 0.693490 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.414871 |
|
||
| 5 1 1 2 | 3 2 1 1 | 3 6 | 128 | 0.205798 |
|
||
| 1 1 5 2 | 3 1 1 1 | 19 5 | 119 | -0.143289 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
Printed all single excitations greater than 0.170783
|
||
|
||
Printed all double excitations greater than 0.104083
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.2568570692 6.9894363984
|
||
2 1.4713033308 40.0362002240
|
||
3 1.5336634355 41.7331049923
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.833938298247404
|
||
@@ 6 2 -197.619492036690872
|
||
@@ 6 3 -197.557131931990853
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9894 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6893 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2347 % / 1.0760 %
|
||
|
||
||T1||/||T2|| : 8.6774
|
||
|
||
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 | | 0.988771 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.075433 |
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.028163 |
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.024217 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9923
|
||
|
||
|
||
Printed all single excitations greater than 0.198685
|
||
|
||
|
||
Printed all double excitations greater than 0.022897
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.0362 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6130 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1472 % / 4.2397 %
|
||
|
||
||T1||/||T2|| : 4.6685
|
||
|
||
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 | | 0.605358 |
|
||
| 1 6 | 2 1 | 15 | | 0.251124 |
|
||
| 5 2 | 2 1 | 6 | | 0.718341 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.194902 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9917
|
||
|
||
|
||
Printed all single excitations greater than 0.195564
|
||
|
||
|
||
Printed all double excitations greater than 0.041890
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 41.7331 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 73.9321 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3202 % / 25.7477 %
|
||
|
||
||T1||/||T2|| : 1.6841
|
||
|
||
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 | | -0.547647 |
|
||
| 1 6 | 2 1 | 15 | | 0.588539 |
|
||
| 5 2 | 2 1 | 6 | | -0.199587 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.501901 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9685
|
||
|
||
|
||
Printed all single excitations greater than 0.171968
|
||
|
||
|
||
Printed all double excitations greater than 0.102114
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.2934147209 7.9842207024
|
||
2 1.5102204471 41.0951888269
|
||
3 1.5562713878 42.3482986694
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.797380646627147
|
||
@@ 7 2 -197.580574920430195
|
||
@@ 7 3 -197.534523979659724
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9842 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3767 %
|
||
|
||
Double Excitation Contribution : 5.6233 %
|
||
|
||
||T1||/||T2|| : 4.0967
|
||
|
||
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 | | 0.968052 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.185524 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.056410 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.048977 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9885
|
||
|
||
Printed all single excitations greater than 0.194295
|
||
|
||
Printed all double excitations greater than 0.047427
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 41.0952 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 67.8666 %
|
||
|
||
Double Excitation Contribution : 32.1334 %
|
||
|
||
||T1||/||T2|| : 1.4533
|
||
|
||
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 | | 0.335748 |
|
||
| 1 7 | 2 1 | 16 | | 0.338622 |
|
||
| 5 3 | 2 1 | 7 | | 0.668277 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.551881 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9892
|
||
|
||
Printed all single excitations greater than 0.164762
|
||
|
||
Printed all double excitations greater than 0.113373
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 42.3483 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 72.9168 %
|
||
|
||
Double Excitation Contribution : 27.0832 %
|
||
|
||
||T1||/||T2|| : 1.6408
|
||
|
||
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 | | -0.407147 |
|
||
| 1 7 | 2 1 | 16 | | -0.253877 |
|
||
| 5 3 | 2 1 | 7 | | 0.693490 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 5 2 | 4 1 1 1 | 20 5 | 120 | -0.143289 |
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.414871 |
|
||
| 5 1 1 3 | 4 1 1 1 | 4 6 | 129 | 0.205798 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
Printed all single excitations greater than 0.170783
|
||
|
||
Printed all double excitations greater than 0.104083
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.2568570692 6.9894363984
|
||
2 1.4713033308 40.0362002240
|
||
3 1.5336634355 41.7331049923
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.833938298247404
|
||
@@ 7 2 -197.619492036690872
|
||
@@ 7 3 -197.557131931990853
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9894 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6893 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2347 % / 1.0760 %
|
||
|
||
||T1||/||T2|| : 8.6774
|
||
|
||
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 | | 0.988771 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.075433 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.028163 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.024217 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9923
|
||
|
||
|
||
Printed all single excitations greater than 0.198685
|
||
|
||
|
||
Printed all double excitations greater than 0.022897
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.0362 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6130 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1472 % / 4.2397 %
|
||
|
||
||T1||/||T2|| : 4.6685
|
||
|
||
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 | | 0.605358 |
|
||
| 1 7 | 2 1 | 16 | | 0.251124 |
|
||
| 5 3 | 2 1 | 7 | | 0.718341 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.194902 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9917
|
||
|
||
|
||
Printed all single excitations greater than 0.195564
|
||
|
||
|
||
Printed all double excitations greater than 0.041890
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 41.7331 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 73.9321 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3202 % / 25.7477 %
|
||
|
||
||T1||/||T2|| : 1.6841
|
||
|
||
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 | | -0.547647 |
|
||
| 1 7 | 2 1 | 16 | | 0.588539 |
|
||
| 5 3 | 2 1 | 7 | | -0.199587 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.501901 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9685
|
||
|
||
|
||
Printed all single excitations greater than 0.171968
|
||
|
||
|
||
Printed all double excitations greater than 0.102114
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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.755
|
||
Start vector guessed from diagonal
|
||
... selected element no.376
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
3 1.63376697D+00 1.08095903D-05 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 1.38167814
|
||
2 1.38890058
|
||
3 1.63376697
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
3 1.080959D-05
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.3815892291 37.5949553347
|
||
2 1.3887338901 37.7893714489
|
||
3 1.6337450137 44.4564632695
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -197.709206138350169
|
||
@@ 8 2 -197.702061477395972
|
||
@@ 8 3 -197.457050353774463
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.5950 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6429 %
|
||
|
||
Double Excitation Contribution : 4.3571 %
|
||
|
||
||T1||/||T2|| : 4.6852
|
||
|
||
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 | | -0.689803 |
|
||
| 3 6 | 1 1 | 8 | | 0.689844 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.063202 |
|
||
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.094798 |
|
||
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.094793 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.063205 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9888
|
||
|
||
Printed all single excitations greater than 0.195594
|
||
|
||
Printed all double excitations greater than 0.041747
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.7894 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3433 %
|
||
|
||
Double Excitation Contribution : 4.6567 %
|
||
|
||
||T1||/||T2|| : 4.5249
|
||
|
||
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 | | 0.689543 |
|
||
| 3 6 | 1 1 | 8 | | 0.689672 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | -0.065522 |
|
||
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.096756 |
|
||
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | 0.096741 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.065531 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9892
|
||
|
||
Printed all single excitations greater than 0.195288
|
||
|
||
Printed all double excitations greater than 0.043159
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 44.4565 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.0670 %
|
||
|
||
Double Excitation Contribution : 96.9330 %
|
||
|
||
||T1||/||T2|| : 0.1779
|
||
|
||
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 | | 0.120875 |
|
||
| 7 2 | 1 1 | 3 | | -0.119812 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.692559 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.698896 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9985
|
||
|
||
Printed all single excitations greater than 0.035025
|
||
|
||
Printed all double excitations greater than 0.196909
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 1.3440475895 36.5733953548
|
||
2 1.3819779818 37.6055338326
|
||
3 1.6320785764 44.4111172027
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -197.746747777980460
|
||
@@ 8 2 -197.708817385691020
|
||
@@ 8 3 -197.458716791119485
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.5734 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5185 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5949 % / 0.8866 %
|
||
|
||
||T1||/||T2|| : 8.1546
|
||
|
||
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 | | 0.693358 |
|
||
| 3 6 | 1 1 | 8 | | 0.693352 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | -0.025907 |
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | -0.026942 |
|
||
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.043437 |
|
||
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.043438 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | -0.025907 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | -0.026941 |
|
||
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.040013 |
|
||
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.040014 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
|
||
Printed all single excitations greater than 0.198513
|
||
|
||
|
||
Printed all double excitations greater than 0.024344
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.6055 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1065 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7540 % / 1.1395 %
|
||
|
||
||T1||/||T2|| : 7.1981
|
||
|
||
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 | | -0.698595 |
|
||
| 3 6 | 1 1 | 8 | | 0.698606 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | 0.030517 |
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | 0.031961 |
|
||
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.047977 |
|
||
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | -0.047978 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | -0.030518 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | -0.031961 |
|
||
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.044326 |
|
||
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | 0.044327 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9942
|
||
|
||
|
||
Printed all single excitations greater than 0.198097
|
||
|
||
|
||
Printed all double excitations greater than 0.027521
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 44.4111 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 24.0208 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2650 % / 75.7143 %
|
||
|
||
||T1||/||T2|| : 0.5623
|
||
|
||
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 | | -0.346150 |
|
||
| 7 2 | 1 1 | 3 | | -0.346187 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.613814 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.613748 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9966
|
||
|
||
|
||
Printed all single excitations greater than 0.098022
|
||
|
||
|
||
Printed all double excitations greater than 0.174332
|
||
|
||
|
||
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 : -199.0907953674969235
|
||
Iter. 1: Coupled cluster CCSD energy : -199.0830765275704834
|
||
Iter. 2: Coupled cluster CCSD energy : -199.0913497812911146
|
||
Iter. 3: Coupled cluster CCSD energy : -199.0931377662934096
|
||
Iter. 4: Coupled cluster CCSD energy : -199.0934155067827476
|
||
Iter. 5: Coupled cluster CCSD energy : -199.0934585509094745
|
||
Iter. 6: Coupled cluster CCSD energy : -199.0934170518434883
|
||
Iter. 7: Coupled cluster CCSD energy : -199.0934228652710374
|
||
Iter. 8: Coupled cluster CCSD energy : -199.0934201918568931
|
||
Iter. 9: Coupled cluster CCSD energy : -199.0934199176715538
|
||
Iter. 10: Coupled cluster CCSD energy : -199.0934198041529157
|
||
Iter. 11: Coupled cluster CCSD energy : -199.0934197769942955
|
||
Iter. 12: Coupled cluster CCSD energy : -199.0934197695547425
|
||
|
||
CCSD energy converged to within 0.10D-07 is -199.093419769555
|
||
Final 2-norm of the CC vector function: 5.29516161D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.6844880677
|
||
|
||
Total RSTAR energy: -199.0907953675
|
||
|
||
Total CCSD energy: -199.0934197696
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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 0.4409437417 11.9986895709
|
||
2 0.4475116161 12.1774105238
|
||
3 0.8655741363 23.5534703850
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.652476027837110
|
||
@@ 1 2 -198.645908153467303
|
||
@@ 1 3 -198.227845633255328
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9987 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0729 %
|
||
|
||
Double Excitation Contribution : 99.9271 %
|
||
|
||
||T1||/||T2|| : 0.0270
|
||
|
||
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 | | 0.015748 |
|
||
| 6 6 | 2 1 | 22 | | 0.006537 |
|
||
| 7 7 | 1 1 | 23 | | -0.015748 |
|
||
| 7 7 | 2 1 | 24 | | -0.006537 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.607553 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.607553 |
|
||
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.343334 |
|
||
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.343334 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9873
|
||
|
||
Printed all single excitations greater than 0.005402
|
||
|
||
Printed all double excitations greater than 0.199927
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1774 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3182 %
|
||
|
||
Double Excitation Contribution : 99.6818 %
|
||
|
||
||T1||/||T2|| : 0.0565
|
||
|
||
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 | | -0.048846 |
|
||
| 6 6 | 1 1 | 21 | | 0.015826 |
|
||
| 7 7 | 1 1 | 23 | | 0.015826 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.598674 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.598674 |
|
||
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.355816 |
|
||
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.355816 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
Printed all single excitations greater than 0.011281
|
||
|
||
Printed all double excitations greater than 0.199682
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5535 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 49.1331 %
|
||
|
||
Double Excitation Contribution : 50.8669 %
|
||
|
||
||T1||/||T2|| : 0.9828
|
||
|
||
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 | | 0.691385 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.615364 |
|
||
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.186723 |
|
||
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.186723 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9625
|
||
|
||
Printed all single excitations greater than 0.140190
|
||
|
||
Printed all double excitations greater than 0.142642
|
||
|
||
--------------------------
|
||
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 0.8989353037 24.4612739277
|
||
2 1.3670619743 37.1996486203
|
||
3 1.4488022347 39.4239142539
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.194484465899649
|
||
@@ 1 2 -197.726357795298441
|
||
@@ 1 3 -197.644617534808560
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4613 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4418 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1452 % / 1.4129 %
|
||
|
||
||T1||/||T2|| : 7.9485
|
||
|
||
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 | | 0.984028 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.075439 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9869
|
||
|
||
|
||
Printed all single excitations greater than 0.198436
|
||
|
||
|
||
Printed all double excitations greater than 0.024965
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.1996 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3231 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1049 % / 0.5720 %
|
||
|
||
||T1||/||T2|| : 12.1134
|
||
|
||
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 | | 0.564420 |
|
||
| 3 3 | 1 1 | 13 | | 0.564420 |
|
||
| 6 6 | 1 1 | 21 | | 0.401213 |
|
||
| 7 7 | 1 1 | 23 | | 0.401213 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.028232 |
|
||
| 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | 0.028232 |
|
||
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | -0.028839 |
|
||
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | -0.028839 |
|
||
| 5 6 2 1 | 1 1 1 2 | 5 3 | (-) 1084 | 0.017426 |
|
||
| 5 7 3 1 | 1 1 1 2 | 6 3 | (-) 1279 | 0.017426 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
|
||
Printed all single excitations greater than 0.199322
|
||
|
||
|
||
Printed all double excitations greater than 0.016455
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.4239 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1431 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1123 % / 0.7446 %
|
||
|
||
||T1||/||T2|| : 10.7565
|
||
|
||
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 | | 0.601921 |
|
||
| 3 3 | 1 1 | 13 | | -0.601921 |
|
||
| 6 6 | 1 1 | 21 | | 0.365059 |
|
||
| 7 7 | 1 1 | 23 | | -0.365059 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 6 1 | 1 1 1 2 | 13 3 | (+) 381 | -0.018599 |
|
||
| 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.031230 |
|
||
| 5 3 7 1 | 1 1 1 2 | 14 3 | (+) 584 | 0.018599 |
|
||
| 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | -0.031230 |
|
||
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | -0.034625 |
|
||
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | 0.034625 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9981
|
||
|
||
|
||
Printed all single excitations greater than 0.199141
|
||
|
||
|
||
Printed all double excitations greater than 0.018514
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.1638653458 4.4590028829
|
||
2 0.8995657152 24.4784282977
|
||
3 1.3390512509 36.4374380653
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.929554423768082
|
||
@@ 2 2 -198.193854054379756
|
||
@@ 2 3 -197.754368518646487
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4590 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.7239 %
|
||
|
||
Double Excitation Contribution : 7.2761 %
|
||
|
||
||T1||/||T2|| : 3.5698
|
||
|
||
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 | | 0.959201 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.231225 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9867
|
||
|
||
Printed all single excitations greater than 0.192587
|
||
|
||
Printed all double excitations greater than 0.053948
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4784 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.0977 %
|
||
|
||
Double Excitation Contribution : 93.9023 %
|
||
|
||
||T1||/||T2|| : 0.2548
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 6 | | -0.081807 |
|
||
| 5 6 | 1 1 | 13 | | 0.222575 |
|
||
| 5 6 | 2 1 | 14 | | -0.053342 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.209046 |
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | -0.927189 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
Printed all single excitations greater than 0.049387
|
||
|
||
Printed all double excitations greater than 0.193806
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.4374 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.0540 %
|
||
|
||
Double Excitation Contribution : 97.9460 %
|
||
|
||
||T1||/||T2|| : 0.1448
|
||
|
||
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 | | 0.076202 |
|
||
| 5 6 | 1 1 | 13 | | -0.055039 |
|
||
| 5 6 | 2 1 | 14 | | -0.089802 |
|
||
| 5 6 | 3 1 | 15 | | -0.049662 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.814731 |
|
||
| 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.507690 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9700
|
||
|
||
Printed all single excitations greater than 0.028663
|
||
|
||
Printed all double excitations greater than 0.197935
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.1177864556 3.2051324983
|
||
2 0.8413318566 22.8938043985
|
||
3 1.2647309344 34.4150793787
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.975633313946872
|
||
@@ 2 2 -198.252087912937355
|
||
@@ 2 3 -197.828688835135921
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.2051 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4815 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1431 % / 1.3754 %
|
||
|
||
||T1||/||T2|| : 8.0532
|
||
|
||
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 | | 0.987269 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.029123 |
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.091745 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9920
|
||
|
||
|
||
Printed all single excitations greater than 0.198476
|
||
|
||
|
||
Printed all double excitations greater than 0.024646
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8938 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 13.6253 %
|
||
|
||
Double Excitation Contribution (+/-): 1.6068 % / 84.7679 %
|
||
|
||
||T1||/||T2|| : 0.3972
|
||
|
||
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 | | -0.162863 |
|
||
| 5 6 | 1 1 | 13 | | 0.309679 |
|
||
| 5 6 | 2 1 | 14 | | -0.086674 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.888755 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9591
|
||
|
||
|
||
Printed all single excitations greater than 0.073825
|
||
|
||
|
||
Printed all double excitations greater than 0.185876
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.4151 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.0359 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6809 % / 95.2833 %
|
||
|
||
||T1||/||T2|| : 0.2051
|
||
|
||
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 | | 0.104831 |
|
||
| 5 6 | 1 1 | 13 | | -0.096816 |
|
||
| 5 6 | 2 1 | 14 | | -0.090667 |
|
||
| 5 6 | 3 1 | 15 | | -0.092193 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | -0.888638 |
|
||
| 5 5 2 1 | 2 6 1 1 | 6 6 | (-) 766 | 0.348373 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
|
||
Printed all single excitations greater than 0.040179
|
||
|
||
|
||
Printed all double excitations greater than 0.195923
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.1638653458 4.4590028829
|
||
2 0.8995657152 24.4784282977
|
||
3 1.3390512509 36.4374380653
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.929554423768082
|
||
@@ 3 2 -198.193854054379756
|
||
@@ 3 3 -197.754368518646487
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4590 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.7239 %
|
||
|
||
Double Excitation Contribution : 7.2761 %
|
||
|
||
||T1||/||T2|| : 3.5698
|
||
|
||
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 | | 0.959201 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.231225 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9867
|
||
|
||
Printed all single excitations greater than 0.192587
|
||
|
||
Printed all double excitations greater than 0.053948
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4784 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.0977 %
|
||
|
||
Double Excitation Contribution : 93.9023 %
|
||
|
||
||T1||/||T2|| : 0.2548
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 7 | | -0.081807 |
|
||
| 5 7 | 1 1 | 14 | | 0.222575 |
|
||
| 5 7 | 2 1 | 15 | | -0.053342 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.209046 |
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | -0.927189 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
Printed all single excitations greater than 0.049387
|
||
|
||
Printed all double excitations greater than 0.193806
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.4374 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.0540 %
|
||
|
||
Double Excitation Contribution : 97.9460 %
|
||
|
||
||T1||/||T2|| : 0.1448
|
||
|
||
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 | | 0.076202 |
|
||
| 5 7 | 1 1 | 14 | | -0.055039 |
|
||
| 5 7 | 2 1 | 15 | | -0.089802 |
|
||
| 5 7 | 3 1 | 16 | | -0.049662 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.814731 |
|
||
| 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.507690 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9700
|
||
|
||
Printed all single excitations greater than 0.028663
|
||
|
||
Printed all double excitations greater than 0.197935
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.1177864556 3.2051324983
|
||
2 0.8413318566 22.8938043985
|
||
3 1.2647309344 34.4150793787
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.975633313946872
|
||
@@ 3 2 -198.252087912937384
|
||
@@ 3 3 -197.828688835135921
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.2051 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4815 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1431 % / 1.3754 %
|
||
|
||
||T1||/||T2|| : 8.0532
|
||
|
||
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 | | 0.987269 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.091745 |
|
||
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.029123 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9920
|
||
|
||
|
||
Printed all single excitations greater than 0.198476
|
||
|
||
|
||
Printed all double excitations greater than 0.024646
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8938 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 13.6253 %
|
||
|
||
Double Excitation Contribution (+/-): 1.6068 % / 84.7679 %
|
||
|
||
||T1||/||T2|| : 0.3972
|
||
|
||
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 | | -0.162863 |
|
||
| 5 7 | 1 1 | 14 | | 0.309679 |
|
||
| 5 7 | 2 1 | 15 | | -0.086674 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.888755 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9591
|
||
|
||
|
||
Printed all single excitations greater than 0.073825
|
||
|
||
|
||
Printed all double excitations greater than 0.185876
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.4151 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.0359 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6809 % / 95.2833 %
|
||
|
||
||T1||/||T2|| : 0.2051
|
||
|
||
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 | | 0.104831 |
|
||
| 5 7 | 1 1 | 14 | | -0.096816 |
|
||
| 5 7 | 2 1 | 15 | | -0.090667 |
|
||
| 5 7 | 3 1 | 16 | | -0.092193 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | -0.888638 |
|
||
| 3 5 5 1 | 1 1 1 2 | 12 7 | (-) 791 | 0.348373 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
|
||
Printed all single excitations greater than 0.040179
|
||
|
||
|
||
Printed all double excitations greater than 0.195923
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.4409432052 11.9986749726
|
||
2 0.9733514213 26.4862394966
|
||
3 1.5068018862 41.0021650529
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.652476564313503
|
||
@@ 4 2 -198.120068348243450
|
||
@@ 4 3 -197.586617883382758
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9987 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0369 %
|
||
|
||
Double Excitation Contribution : 99.9631 %
|
||
|
||
||T1||/||T2|| : 0.0192
|
||
|
||
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 | | -0.005707 |
|
||
| 3 2 | 1 1 | 3 | | -0.005707 |
|
||
| 6 7 | 1 1 | 10 | | 0.011203 |
|
||
| 6 7 | 2 1 | 11 | | 0.004650 |
|
||
| 7 6 | 1 1 | 8 | | 0.011203 |
|
||
| 7 6 | 2 1 | 9 | | 0.004650 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.864440 |
|
||
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | -0.488500 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
Printed all single excitations greater than 0.003843
|
||
|
||
Printed all double excitations greater than 0.199963
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.4862 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1885 %
|
||
|
||
Double Excitation Contribution : 99.8115 %
|
||
|
||
||T1||/||T2|| : 0.0435
|
||
|
||
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 | | 0.025246 |
|
||
| 3 2 | 1 1 | 3 | | 0.025246 |
|
||
| 6 7 | 1 1 | 10 | | 0.016069 |
|
||
| 7 6 | 1 1 | 8 | | 0.016069 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.472800 |
|
||
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.851575 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
Printed all single excitations greater than 0.008682
|
||
|
||
Printed all double excitations greater than 0.199811
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 41.0022 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8651 %
|
||
|
||
Double Excitation Contribution : 3.1349 %
|
||
|
||
||T1||/||T2|| : 5.5586
|
||
|
||
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 | | -0.634129 |
|
||
| 3 2 | 1 1 | 3 | | 0.634129 |
|
||
| 6 7 | 1 1 | 10 | | -0.286705 |
|
||
| 7 6 | 1 1 | 8 | | 0.286705 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | 0.041077 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | -0.041077 |
|
||
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.087596 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.087596 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9937
|
||
|
||
Printed all single excitations greater than 0.196840
|
||
|
||
Printed all double excitations greater than 0.035411
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.4293713573 11.6837889726
|
||
2 0.8928011589 24.2943553583
|
||
3 1.4488022387 39.4239143624
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.664048412242494
|
||
@@ 4 2 -198.200618610641584
|
||
@@ 4 3 -197.644617530821279
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6838 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1461 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0440 % / 99.8098 %
|
||
|
||
||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 | | 0.009342 |
|
||
| 3 2 | 1 1 | 3 | | -0.009342 |
|
||
| 6 7 | 1 1 | 10 | | -0.023135 |
|
||
| 6 7 | 2 1 | 11 | | -0.009627 |
|
||
| 7 6 | 1 1 | 8 | | 0.023135 |
|
||
| 7 6 | 2 1 | 9 | | 0.009627 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.887352 |
|
||
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.442650 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
|
||
Printed all single excitations greater than 0.007645
|
||
|
||
|
||
Printed all double excitations greater than 0.199854
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.2944 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6353 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0688 % / 99.2959 %
|
||
|
||
||T1||/||T2|| : 0.0800
|
||
|
||
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 | | -0.047042 |
|
||
| 3 2 | 1 1 | 3 | | 0.047042 |
|
||
| 6 7 | 1 1 | 10 | | -0.027972 |
|
||
| 7 6 | 1 1 | 8 | | 0.027972 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.425578 |
|
||
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.873891 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
|
||
Printed all single excitations greater than 0.015941
|
||
|
||
|
||
Printed all double excitations greater than 0.199364
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.4239 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1431 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1123 % / 0.7446 %
|
||
|
||
||T1||/||T2|| : 10.7565
|
||
|
||
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 | | 0.601921 |
|
||
| 3 2 | 1 1 | 3 | | 0.601921 |
|
||
| 6 7 | 1 1 | 10 | | 0.365059 |
|
||
| 7 6 | 1 1 | 8 | | 0.365059 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | -0.018599 |
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | -0.031230 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | -0.018599 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | 0.031230 |
|
||
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.034625 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.034625 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9981
|
||
|
||
|
||
Printed all single excitations greater than 0.199141
|
||
|
||
|
||
Printed all double excitations greater than 0.018514
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.5889419903 16.0259267745
|
||
2 0.9328328433 25.3836729034
|
||
3 0.9601169680 26.1261117036
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.504477779288493
|
||
@@ 5 2 -198.160586926229570
|
||
@@ 5 3 -198.133302801522689
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0259 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8287 %
|
||
|
||
Double Excitation Contribution : 5.1713 %
|
||
|
||
||T1||/||T2|| : 4.2822
|
||
|
||
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 | | 0.943221 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.069129 |
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.141286 |
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.070682 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.070682 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9615
|
||
|
||
Printed all single excitations greater than 0.194760
|
||
|
||
Printed all double excitations greater than 0.045481
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.3837 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2023 %
|
||
|
||
Double Excitation Contribution : 99.7977 %
|
||
|
||
||T1||/||T2|| : 0.0450
|
||
|
||
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 | | 0.026509 |
|
||
| 3 7 | 1 1 | 24 | | -0.026509 |
|
||
| 6 2 | 1 1 | 13 | | 0.016206 |
|
||
| 7 3 | 1 1 | 15 | | -0.016206 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.687818 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | -0.687818 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
Printed all single excitations greater than 0.008995
|
||
|
||
Printed all double excitations greater than 0.199798
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.1261 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.5829 %
|
||
|
||
Double Excitation Contribution : 91.4171 %
|
||
|
||
||T1||/||T2|| : 0.3064
|
||
|
||
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 | | -0.284939 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.645634 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.645634 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9565
|
||
|
||
Printed all single excitations greater than 0.058593
|
||
|
||
Printed all double excitations greater than 0.191225
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.2408097312 6.5527661167
|
||
2 0.4801663709 13.0659916028
|
||
3 1.1100297003 30.2054446586
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.852610038370926
|
||
@@ 5 2 -198.613253398670196
|
||
@@ 5 3 -197.983390069281569
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5528 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5593 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0925 % / 0.3482 %
|
||
|
||
||T1||/||T2|| : 15.0305
|
||
|
||
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 | | 0.991534 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 4 2 2 | 7 9 | (-) 207 | 0.013323 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9916
|
||
|
||
|
||
Printed all single excitations greater than 0.199559
|
||
|
||
|
||
Printed all double excitations greater than 0.013277
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0660 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3761 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0426 % / 99.5813 %
|
||
|
||
||T1||/||T2|| : 0.0614
|
||
|
||
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 | | 0.021596 |
|
||
| 3 7 | 1 1 | 24 | | 0.021596 |
|
||
| 5 1 | 1 1 | 1 | | 0.024208 |
|
||
| 5 1 | 1 2 | 7 | | 0.039319 |
|
||
| 6 2 | 1 1 | 13 | | -0.015071 |
|
||
| 7 3 | 1 1 | 15 | | -0.015071 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | 0.701582 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | 0.701582 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9940
|
||
|
||
|
||
Printed all single excitations greater than 0.012265
|
||
|
||
|
||
Printed all double excitations greater than 0.199624
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.2054 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6059 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1176 % / 2.2765 %
|
||
|
||
||T1||/||T2|| : 6.3851
|
||
|
||
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 | | -0.969997 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | -0.118180 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9772
|
||
|
||
|
||
Printed all single excitations greater than 0.197591
|
||
|
||
|
||
Printed all double excitations greater than 0.030945
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.2699147085 7.3447528356
|
||
2 0.7985960698 21.7309044848
|
||
3 1.3321730351 36.2502722920
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.823505061102225
|
||
@@ 6 2 -198.294823699723253
|
||
@@ 6 3 -197.761246734462787
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3448 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.1107 %
|
||
|
||
Double Excitation Contribution : 13.8893 %
|
||
|
||
||T1||/||T2|| : 2.4899
|
||
|
||
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 | | 0.924666 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.341911 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
Printed all single excitations greater than 0.185592
|
||
|
||
Printed all double excitations greater than 0.074537
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7309 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 13.3196 %
|
||
|
||
Double Excitation Contribution : 86.6804 %
|
||
|
||
||T1||/||T2|| : 0.3920
|
||
|
||
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 | | 0.087676 |
|
||
| 5 2 | 1 1 | 5 | | -0.348311 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.900350 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9693
|
||
|
||
Printed all single excitations greater than 0.072992
|
||
|
||
Printed all double excitations greater than 0.186205
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.2503 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.9334 %
|
||
|
||
Double Excitation Contribution : 98.0666 %
|
||
|
||
||T1||/||T2|| : 0.1404
|
||
|
||
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 | | 0.117779 |
|
||
| 5 2 | 1 1 | 5 | | -0.050294 |
|
||
| 5 2 | 2 1 | 6 | | -0.031060 |
|
||
| 5 2 | 3 1 | 7 | | -0.033887 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.671007 |
|
||
| 1 1 6 1 | 3 1 1 2 | 16 6 | 586 | 0.709224 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
Printed all single excitations greater than 0.027810
|
||
|
||
Printed all double excitations greater than 0.198057
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.2466478975 6.7116307025
|
||
2 0.7202137805 19.5980138940
|
||
3 1.3553100067 36.8798613152
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.846771872088169
|
||
@@ 6 2 -198.373205989072147
|
||
@@ 6 3 -197.738109762879901
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7116 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4330 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1192 % / 2.4479 %
|
||
|
||
||T1||/||T2|| : 6.1608
|
||
|
||
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 | | 0.982405 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.139004 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9922
|
||
|
||
|
||
Printed all single excitations greater than 0.197416
|
||
|
||
|
||
Printed all double excitations greater than 0.032044
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5980 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 26.7818 %
|
||
|
||
Double Excitation Contribution (+/-): 1.2082 % / 72.0100 %
|
||
|
||
||T1||/||T2|| : 0.6048
|
||
|
||
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 | | 0.170101 |
|
||
| 5 2 | 1 1 | 5 | | -0.477723 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.822418 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9662
|
||
|
||
|
||
Printed all single excitations greater than 0.103502
|
||
|
||
|
||
Printed all double excitations greater than 0.171135
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.8799 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 7.7225 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7382 % / 91.5393 %
|
||
|
||
||T1||/||T2|| : 0.2893
|
||
|
||
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 | | -0.069431 |
|
||
| 1 6 | 2 1 | 15 | | 0.229083 |
|
||
| 5 2 | 2 1 | 6 | | -0.099267 |
|
||
| 5 2 | 3 1 | 7 | | -0.065467 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.610728 |
|
||
| 1 1 6 1 | 3 1 1 2 | 16 6 | (-) 586 | -0.714568 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
|
||
Printed all single excitations greater than 0.055579
|
||
|
||
|
||
Printed all double excitations greater than 0.192122
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.2699147085 7.3447528356
|
||
2 0.7985960698 21.7309044848
|
||
3 1.3321730351 36.2502722920
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.823505061102225
|
||
@@ 7 2 -198.294823699723253
|
||
@@ 7 3 -197.761246734462787
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3448 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.1107 %
|
||
|
||
Double Excitation Contribution : 13.8893 %
|
||
|
||
||T1||/||T2|| : 2.4899
|
||
|
||
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 | | 0.924666 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.341911 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
Printed all single excitations greater than 0.185592
|
||
|
||
Printed all double excitations greater than 0.074537
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7309 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 13.3196 %
|
||
|
||
Double Excitation Contribution : 86.6804 %
|
||
|
||
||T1||/||T2|| : 0.3920
|
||
|
||
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 | | 0.087676 |
|
||
| 5 3 | 1 1 | 6 | | -0.348311 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.900350 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9693
|
||
|
||
Printed all single excitations greater than 0.072992
|
||
|
||
Printed all double excitations greater than 0.186205
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.2503 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.9334 %
|
||
|
||
Double Excitation Contribution : 98.0666 %
|
||
|
||
||T1||/||T2|| : 0.1404
|
||
|
||
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 | | 0.117779 |
|
||
| 5 3 | 1 1 | 6 | | -0.050294 |
|
||
| 5 3 | 2 1 | 7 | | -0.031060 |
|
||
| 5 3 | 3 1 | 8 | | -0.033887 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.671007 |
|
||
| 7 1 1 1 | 2 3 1 2 | 2 8 | 819 | 0.709224 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
Printed all single excitations greater than 0.027810
|
||
|
||
Printed all double excitations greater than 0.198057
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.2466478975 6.7116307025
|
||
2 0.7202137805 19.5980138940
|
||
3 1.3553100067 36.8798613152
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.846771872088169
|
||
@@ 7 2 -198.373205989072147
|
||
@@ 7 3 -197.738109762879901
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7116 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4330 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1192 % / 2.4479 %
|
||
|
||
||T1||/||T2|| : 6.1608
|
||
|
||
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 | | 0.982405 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.139004 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9922
|
||
|
||
|
||
Printed all single excitations greater than 0.197416
|
||
|
||
|
||
Printed all double excitations greater than 0.032044
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5980 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 26.7818 %
|
||
|
||
Double Excitation Contribution (+/-): 1.2082 % / 72.0100 %
|
||
|
||
||T1||/||T2|| : 0.6048
|
||
|
||
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 | | 0.170101 |
|
||
| 5 3 | 1 1 | 6 | | -0.477723 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.822418 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9662
|
||
|
||
|
||
Printed all single excitations greater than 0.103502
|
||
|
||
|
||
Printed all double excitations greater than 0.171135
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.8799 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 7.7225 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7382 % / 91.5393 %
|
||
|
||
||T1||/||T2|| : 0.2893
|
||
|
||
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 | | -0.069431 |
|
||
| 1 7 | 2 1 | 16 | | 0.229083 |
|
||
| 5 3 | 2 1 | 7 | | -0.099267 |
|
||
| 5 3 | 3 1 | 8 | | -0.065467 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.610728 |
|
||
| 7 1 1 1 | 2 3 1 2 | 2 8 | (-) 819 | -0.714568 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
|
||
Printed all single excitations greater than 0.055579
|
||
|
||
|
||
Printed all double excitations greater than 0.192122
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.4752805448 12.9330415129
|
||
2 0.9328328427 25.3836728861
|
||
3 1.3947231773 37.9523482437
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.618139224724018
|
||
@@ 8 2 -198.160586926865079
|
||
@@ 8 3 -197.698696592266799
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9330 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0403 %
|
||
|
||
Double Excitation Contribution : 99.9597 %
|
||
|
||
||T1||/||T2|| : 0.0201
|
||
|
||
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 | | -0.010722 |
|
||
| 3 6 | 1 1 | 8 | | 0.010722 |
|
||
| 6 3 | 1 1 | 5 | | 0.007716 |
|
||
| 7 2 | 1 1 | 3 | | -0.007716 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.702999 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.702999 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9944
|
||
|
||
Printed all single excitations greater than 0.004015
|
||
|
||
Printed all double excitations greater than 0.199960
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.3837 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2023 %
|
||
|
||
Double Excitation Contribution : 99.7977 %
|
||
|
||
||T1||/||T2|| : 0.0450
|
||
|
||
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 | | -0.026509 |
|
||
| 3 6 | 1 1 | 8 | | -0.026509 |
|
||
| 6 3 | 1 1 | 5 | | -0.016205 |
|
||
| 7 2 | 1 1 | 3 | | -0.016206 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.687818 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.687818 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
Printed all single excitations greater than 0.008995
|
||
|
||
Printed all double excitations greater than 0.199798
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.9523 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4552 %
|
||
|
||
Double Excitation Contribution : 3.5448 %
|
||
|
||
||T1||/||T2|| : 5.2164
|
||
|
||
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 | | -0.686567 |
|
||
| 3 6 | 1 1 | 8 | | 0.686584 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.043432 |
|
||
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.086295 |
|
||
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.086297 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.043435 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
Printed all single excitations greater than 0.196423
|
||
|
||
Printed all double excitations greater than 0.037655
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.4780815465 13.0092606455
|
||
2 0.8439881016 22.9660845007
|
||
3 1.3518529479 36.7857899606
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.615338223055289
|
||
@@ 8 2 -198.249431667976637
|
||
@@ 8 3 -197.741566821657813
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0093 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1602 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0428 % / 99.7970 %
|
||
|
||
||T1||/||T2|| : 0.0401
|
||
|
||
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 | | 0.021338 |
|
||
| 3 6 | 1 1 | 8 | | 0.021338 |
|
||
| 6 3 | 1 1 | 5 | | -0.015316 |
|
||
| 7 2 | 1 1 | 3 | | -0.015316 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.702432 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.702432 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9941
|
||
|
||
|
||
Printed all single excitations greater than 0.008005
|
||
|
||
|
||
Printed all double excitations greater than 0.199840
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9661 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6550 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0707 % / 99.2743 %
|
||
|
||
||T1||/||T2|| : 0.0812
|
||
|
||
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 | | 0.046833 |
|
||
| 3 6 | 1 1 | 8 | | -0.046833 |
|
||
| 6 3 | 1 1 | 5 | | 0.030048 |
|
||
| 7 2 | 1 1 | 3 | | -0.030048 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.685996 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.685996 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9733
|
||
|
||
|
||
Printed all single excitations greater than 0.016187
|
||
|
||
|
||
Printed all double excitations greater than 0.199344
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.7858 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9134 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2859 % / 0.8008 %
|
||
|
||
||T1||/||T2|| : 9.5409
|
||
|
||
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 | | 0.685122 |
|
||
| 3 6 | 1 1 | 8 | | 0.685122 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.040358 |
|
||
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.040358 |
|
||
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.028409 |
|
||
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.028409 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9714
|
||
|
||
|
||
Printed all single excitations greater than 0.198910
|
||
|
||
|
||
Printed all double excitations greater than 0.020848
|
||
|
||
|
||
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 : -199.0934197695547425
|
||
Iter. 1: Coupled cluster CC3 energy : -199.1026021536715689
|
||
Iter. 2: Coupled cluster CC3 energy : -199.1020648518885139
|
||
Iter. 3: Coupled cluster CC3 energy : -199.1029437968998081
|
||
Iter. 4: Coupled cluster CC3 energy : -199.1030330547893925
|
||
Iter. 5: Coupled cluster CC3 energy : -199.1029988162207189
|
||
Iter. 6: Coupled cluster CC3 energy : -199.1030116336873448
|
||
Iter. 7: Coupled cluster CC3 energy : -199.1030096266491114
|
||
Iter. 8: Coupled cluster CC3 energy : -199.1030100904646645
|
||
Iter. 9: Coupled cluster CC3 energy : -199.1030099160854832
|
||
Iter. 10: Coupled cluster CC3 energy : -199.1030097964123229
|
||
Iter. 11: Coupled cluster CC3 energy : -199.1030098067076324
|
||
Iter. 12: Coupled cluster CC3 energy : -199.1030098129309920
|
||
|
||
CC3 energy converged to within 0.10D-07 is -199.103009812931
|
||
Final 2-norm of the CC vector function: 1.98359655D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.6844880677
|
||
|
||
Total RSTAR energy: -199.0934197696
|
||
|
||
Total CC3 energy: -199.1030098129
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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= 0.865574
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3262884277 8.8787597706
|
||
2 0.3375188343 9.1843546784
|
||
3 0.7686554726 20.9161793909
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.776721385187983
|
||
@@ 1 2 -198.765490978624371
|
||
@@ 1 3 -198.334354340297551
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8788 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0569 %
|
||
|
||
Double Excitation Contribution : 99.9431 %
|
||
|
||
||T1||/||T2|| : 0.0239
|
||
|
||
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 | | -0.006567 |
|
||
| 3 3 | 1 1 | 13 | | 0.006567 |
|
||
| 6 6 | 1 1 | 21 | | 0.013841 |
|
||
| 6 6 | 2 1 | 22 | | 0.006538 |
|
||
| 7 7 | 1 1 | 23 | | -0.013841 |
|
||
| 7 7 | 2 1 | 24 | | -0.006538 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.627144 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.627144 |
|
||
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.306763 |
|
||
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.306763 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
Printed all single excitations greater than 0.004770
|
||
|
||
Printed all double excitations greater than 0.199943
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1844 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2433 %
|
||
|
||
Double Excitation Contribution : 99.7567 %
|
||
|
||
||T1||/||T2|| : 0.0494
|
||
|
||
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 | | -0.042453 |
|
||
| 6 6 | 1 1 | 21 | | 0.013918 |
|
||
| 7 7 | 1 1 | 23 | | 0.013918 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.611352 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.611352 |
|
||
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.333823 |
|
||
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.333823 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
Printed all single excitations greater than 0.009865
|
||
|
||
Printed all double excitations greater than 0.199757
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9162 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 24.8024 %
|
||
|
||
Double Excitation Contribution : 75.1976 %
|
||
|
||
||T1||/||T2|| : 0.5743
|
||
|
||
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 | | 0.487752 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.175550 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.175550 |
|
||
| 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.595655 |
|
||
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.378441 |
|
||
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.378441 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9699
|
||
|
||
Printed all single excitations greater than 0.099604
|
||
|
||
Printed all double excitations greater than 0.173433
|
||
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= 0.768655
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.328554 8.940406
|
||
2 0.339620 9.241517
|
||
3 0.771540 20.994664
|
||
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= 0.771540
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.328489 8.938639
|
||
2 0.339558 9.239856
|
||
3 0.771461 20.992525
|
||
|
||
Converged root to diff. 0.000079 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -198.331548707459348
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.9386 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0572 %
|
||
|
||
Double Excitation Contribution : 99.9428 %
|
||
|
||
||T1||/||T2|| : 0.0239
|
||
|
||
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 | | -0.006603 |
|
||
| 3 3 | 1 1 | 13 | | 0.006603 |
|
||
| 6 6 | 1 1 | 21 | | 0.013883 |
|
||
| 6 6 | 2 1 | 22 | | 0.006531 |
|
||
| 7 7 | 1 1 | 23 | | -0.013883 |
|
||
| 7 7 | 2 1 | 24 | | -0.006531 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.626392 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.626392 |
|
||
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.308263 |
|
||
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.308263 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
Printed all single excitations greater than 0.004784
|
||
|
||
Printed all double excitations greater than 0.199943
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2399 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2435 %
|
||
|
||
Double Excitation Contribution : 99.7565 %
|
||
|
||
||T1||/||T2|| : 0.0494
|
||
|
||
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 | | -0.042441 |
|
||
| 6 6 | 1 1 | 21 | | 0.013958 |
|
||
| 7 7 | 1 1 | 23 | | 0.013958 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.610832 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.610832 |
|
||
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.334780 |
|
||
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.334780 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
Printed all single excitations greater than 0.009870
|
||
|
||
Printed all double excitations greater than 0.199756
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9925 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 25.3891 %
|
||
|
||
Double Excitation Contribution : 74.6109 %
|
||
|
||
||T1||/||T2|| : 0.5833
|
||
|
||
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 | | 0.493537 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.600714 |
|
||
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.371846 |
|
||
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.371846 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9386
|
||
|
||
Printed all single excitations greater than 0.100775
|
||
|
||
Printed all double excitations greater than 0.172755
|
||
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= 0.339558
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.337513 9.184204
|
||
2 0.347983 9.469092
|
||
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= 0.347983
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.337351 9.179789
|
||
2 0.347831 9.464956
|
||
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= 0.347831
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.337354 9.179867
|
||
2 0.347833 9.465029
|
||
|
||
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 -198.755176380204603
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1799 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0585 %
|
||
|
||
Double Excitation Contribution : 99.9415 %
|
||
|
||
||T1||/||T2|| : 0.0242
|
||
|
||
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 | | -0.006749 |
|
||
| 3 3 | 1 1 | 13 | | 0.006749 |
|
||
| 6 6 | 1 1 | 21 | | 0.014047 |
|
||
| 6 6 | 2 1 | 22 | | 0.006509 |
|
||
| 7 7 | 1 1 | 23 | | -0.014047 |
|
||
| 7 7 | 2 1 | 24 | | -0.006509 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.623661 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.623661 |
|
||
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.313640 |
|
||
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.313640 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
Printed all single excitations greater than 0.004838
|
||
|
||
Printed all double excitations greater than 0.199941
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4650 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2448 %
|
||
|
||
Double Excitation Contribution : 99.7552 %
|
||
|
||
||T1||/||T2|| : 0.0495
|
||
|
||
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 | | -0.042457 |
|
||
| 6 6 | 1 1 | 21 | | 0.014103 |
|
||
| 7 7 | 1 1 | 23 | | 0.014103 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.608909 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.608909 |
|
||
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.338290 |
|
||
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.338290 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
Printed all single excitations greater than 0.009896
|
||
|
||
Printed all double excitations greater than 0.199755
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.337354
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.337555 9.185347
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.337555
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.337552 9.185244
|
||
|
||
Converged root to diff. 0.000004 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -198.765458282381672
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1852 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0585 %
|
||
|
||
Double Excitation Contribution : 99.9415 %
|
||
|
||
||T1||/||T2|| : 0.0242
|
||
|
||
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 | | -0.006749 |
|
||
| 3 3 | 1 1 | 13 | | 0.006749 |
|
||
| 6 6 | 1 1 | 21 | | 0.014048 |
|
||
| 6 6 | 2 1 | 22 | | 0.006510 |
|
||
| 7 7 | 1 1 | 23 | | -0.014048 |
|
||
| 7 7 | 2 1 | 24 | | -0.006510 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.623642 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.623642 |
|
||
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.313673 |
|
||
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.313673 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
Printed all single excitations greater than 0.004838
|
||
|
||
Printed all double excitations greater than 0.199941
|
||
|
||
--------------------------
|
||
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= 1.448802
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8975726548 24.4241943653
|
||
2 1.3620893637 37.0643370050
|
||
3 1.4425999400 39.2551412279
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.205437158160720
|
||
@@ 1 2 -197.740920449193936
|
||
@@ 1 3 -197.660409872956876
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4242 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1480 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1501 % / 1.7019 %
|
||
|
||
||T1||/||T2|| : 7.2798
|
||
|
||
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 | | 0.982550 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.087468 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
|
||
Printed all single excitations greater than 0.198139
|
||
|
||
|
||
Printed all double excitations greater than 0.027218
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.0643 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9754 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1361 % / 0.8885 %
|
||
|
||
||T1||/||T2|| : 9.8286
|
||
|
||
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 | | 0.564537 |
|
||
| 3 3 | 1 1 | 13 | | 0.564537 |
|
||
| 6 6 | 1 1 | 21 | | 0.399696 |
|
||
| 7 7 | 1 1 | 23 | | 0.399696 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.038856 |
|
||
| 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | 0.038856 |
|
||
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | -0.023879 |
|
||
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | -0.035403 |
|
||
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | -0.035403 |
|
||
| 5 6 2 1 | 1 1 1 2 | 5 3 | (-) 1084 | 0.022117 |
|
||
| 5 7 3 1 | 1 1 1 2 | 6 3 | (-) 1279 | 0.022117 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9818
|
||
|
||
|
||
Printed all single excitations greater than 0.198973
|
||
|
||
|
||
Printed all double excitations greater than 0.020244
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.2551 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6846 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1666 % / 1.1488 %
|
||
|
||
||T1||/||T2|| : 8.6616
|
||
|
||
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 | | 0.601971 |
|
||
| 3 3 | 1 1 | 13 | | -0.601971 |
|
||
| 6 6 | 1 1 | 21 | | 0.361820 |
|
||
| 7 7 | 1 1 | 23 | | -0.361820 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 6 1 | 1 1 1 2 | 13 3 | (+) 381 | -0.024158 |
|
||
| 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.043543 |
|
||
| 5 3 7 1 | 1 1 1 2 | 14 3 | (+) 584 | 0.024158 |
|
||
| 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | -0.043543 |
|
||
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | -0.044829 |
|
||
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | 0.044829 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9978
|
||
|
||
|
||
Printed all single excitations greater than 0.198680
|
||
|
||
|
||
Printed all double excitations greater than 0.022938
|
||
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= 1.442600
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.897575 24.424247
|
||
2 1.362094 37.064457
|
||
3 1.442602 39.255208
|
||
|
||
Converged root to diff. -0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -197.660407420467862
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4242 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1480 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1501 % / 1.7019 %
|
||
|
||
||T1||/||T2|| : 7.2798
|
||
|
||
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 | | 0.982549 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.087468 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
|
||
Printed all single excitations greater than 0.198139
|
||
|
||
|
||
Printed all double excitations greater than 0.027218
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.0645 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9754 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1361 % / 0.8885 %
|
||
|
||
||T1||/||T2|| : 9.8286
|
||
|
||
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 | | 0.564537 |
|
||
| 3 3 | 1 1 | 13 | | 0.564537 |
|
||
| 6 6 | 1 1 | 21 | | 0.399696 |
|
||
| 7 7 | 1 1 | 23 | | 0.399696 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.038856 |
|
||
| 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | 0.038856 |
|
||
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | -0.023879 |
|
||
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | -0.035403 |
|
||
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | -0.035403 |
|
||
| 5 6 2 1 | 1 1 1 2 | 5 3 | (-) 1084 | 0.022117 |
|
||
| 5 7 3 1 | 1 1 1 2 | 6 3 | (-) 1279 | 0.022117 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9818
|
||
|
||
|
||
Printed all single excitations greater than 0.198973
|
||
|
||
|
||
Printed all double excitations greater than 0.020244
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.2552 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6846 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1666 % / 1.1488 %
|
||
|
||
||T1||/||T2|| : 8.6616
|
||
|
||
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 | | 0.601971 |
|
||
| 3 3 | 1 1 | 13 | | -0.601971 |
|
||
| 6 6 | 1 1 | 21 | | 0.361820 |
|
||
| 7 7 | 1 1 | 23 | | -0.361820 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 6 1 | 1 1 1 2 | 13 3 | (+) 381 | -0.024158 |
|
||
| 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.043543 |
|
||
| 5 3 7 1 | 1 1 1 2 | 14 3 | (+) 584 | 0.024158 |
|
||
| 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | -0.043543 |
|
||
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | -0.044829 |
|
||
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | 0.044829 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9978
|
||
|
||
|
||
Printed all single excitations greater than 0.198680
|
||
|
||
|
||
Printed all double excitations greater than 0.022938
|
||
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= 1.362094
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.897714 24.428028
|
||
2 1.362213 37.067694
|
||
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= 1.362213
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.897714 24.428027
|
||
2 1.362213 37.067692
|
||
|
||
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 -197.740797166908834
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4280 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1537 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1499 % / 1.6964 %
|
||
|
||
||T1||/||T2|| : 7.2912
|
||
|
||
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 | | 0.982576 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.087277 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
|
||
Printed all single excitations greater than 0.198145
|
||
|
||
|
||
Printed all double excitations greater than 0.027176
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.0677 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9833 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1348 % / 0.8819 %
|
||
|
||
||T1||/||T2|| : 9.8670
|
||
|
||
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 | | 0.564566 |
|
||
| 3 3 | 1 1 | 13 | | 0.564566 |
|
||
| 6 6 | 1 1 | 21 | | 0.399687 |
|
||
| 7 7 | 1 1 | 23 | | 0.399687 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.038701 |
|
||
| 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | 0.038701 |
|
||
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | -0.023729 |
|
||
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | -0.035219 |
|
||
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | -0.035219 |
|
||
| 5 6 2 1 | 1 1 1 2 | 5 3 | (-) 1084 | 0.022061 |
|
||
| 5 7 3 1 | 1 1 1 2 | 6 3 | (-) 1279 | 0.022061 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9818
|
||
|
||
|
||
Printed all single excitations greater than 0.198981
|
||
|
||
|
||
Printed all double excitations greater than 0.020166
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.897714
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.898409 24.446939
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.898409
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.898408 24.446934
|
||
|
||
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 -198.204601493660533
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4469 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1825 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1493 % / 1.6682 %
|
||
|
||
||T1||/||T2|| : 7.3499
|
||
|
||
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 | | 0.982714 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.086190 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
|
||
Printed all single excitations greater than 0.198174
|
||
|
||
|
||
Printed all double excitations greater than 0.026963
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.339051
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1592037642 4.3321547959
|
||
2 0.7743103058 21.0700552282
|
||
3 1.2110105844 32.9532742947
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.943806048709916
|
||
@@ 2 2 -198.328699507156642
|
||
@@ 2 3 -197.891999228522536
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3322 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.1570 %
|
||
|
||
Double Excitation Contribution : 9.8430 %
|
||
|
||
||T1||/||T2|| : 3.0265
|
||
|
||
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 | | 0.945756 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.279021 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
Printed all single excitations greater than 0.189902
|
||
|
||
Printed all double excitations greater than 0.062747
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.0701 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.9311 %
|
||
|
||
Double Excitation Contribution : 93.0689 %
|
||
|
||
||T1||/||T2|| : 0.2729
|
||
|
||
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 | | -0.072883 |
|
||
| 5 6 | 1 1 | 13 | | 0.248536 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.195264 |
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | -0.929136 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
Printed all single excitations greater than 0.052654
|
||
|
||
Printed all double excitations greater than 0.192944
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.9533 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0835 %
|
||
|
||
Double Excitation Contribution : 98.9165 %
|
||
|
||
||T1||/||T2|| : 0.1047
|
||
|
||
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 | | 0.060847 |
|
||
| 5 6 | 1 1 | 13 | | -0.051417 |
|
||
| 5 6 | 2 1 | 14 | | -0.046085 |
|
||
| 5 6 | 3 1 | 15 | | -0.041225 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.841523 |
|
||
| 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.479500 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9738
|
||
|
||
Printed all single excitations greater than 0.020819
|
||
|
||
Printed all double excitations greater than 0.198914
|
||
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= 1.211011
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.159474 4.339495
|
||
2 0.778316 21.179061
|
||
3 1.214377 33.044888
|
||
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= 1.214377
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.159467 4.339322
|
||
2 0.778212 21.176232
|
||
3 1.214290 33.042524
|
||
|
||
Converged root to diff. 0.000087 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -197.888719376614546
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3393 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.2477 %
|
||
|
||
Double Excitation Contribution : 9.7523 %
|
||
|
||
||T1||/||T2|| : 3.0420
|
||
|
||
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 | | 0.946237 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.277485 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
Printed all single excitations greater than 0.189998
|
||
|
||
Printed all double excitations greater than 0.062457
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1762 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.9275 %
|
||
|
||
Double Excitation Contribution : 93.0725 %
|
||
|
||
||T1||/||T2|| : 0.2728
|
||
|
||
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 | | -0.073136 |
|
||
| 5 6 | 1 1 | 13 | | 0.248237 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.196509 |
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | -0.928726 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
Printed all single excitations greater than 0.052640
|
||
|
||
Printed all double excitations greater than 0.192948
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.0425 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0922 %
|
||
|
||
Double Excitation Contribution : 98.9078 %
|
||
|
||
||T1||/||T2|| : 0.1051
|
||
|
||
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 | | 0.061343 |
|
||
| 5 6 | 1 1 | 13 | | -0.051748 |
|
||
| 5 6 | 2 1 | 14 | | -0.045794 |
|
||
| 5 6 | 3 1 | 15 | | -0.041380 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.840414 |
|
||
| 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.480910 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
Printed all single excitations greater than 0.020902
|
||
|
||
Printed all double excitations greater than 0.198905
|
||
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= 0.778212
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.160322 4.362571
|
||
2 0.789932 21.495143
|
||
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= 0.789932
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.160299 4.361959
|
||
2 0.789652 21.487522
|
||
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= 0.789652
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.160300 4.361972
|
||
2 0.789659 21.487710
|
||
|
||
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 -198.313350991971902
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3620 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.5082 %
|
||
|
||
Double Excitation Contribution : 9.4918 %
|
||
|
||
||T1||/||T2|| : 3.0879
|
||
|
||
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 | | 0.947615 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.273018 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
Printed all single excitations greater than 0.190272
|
||
|
||
Printed all double excitations greater than 0.061618
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4877 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.9041 %
|
||
|
||
Double Excitation Contribution : 93.0959 %
|
||
|
||
||T1||/||T2|| : 0.2723
|
||
|
||
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 | | -0.073881 |
|
||
| 5 6 | 1 1 | 13 | | 0.247104 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.199827 |
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | -0.927692 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
Printed all single excitations greater than 0.052551
|
||
|
||
Printed all double excitations greater than 0.192972
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.160300
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.161368 4.391045
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.161368
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.161366 4.391003
|
||
|
||
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 -198.941643406356661
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3910 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.7991 %
|
||
|
||
Double Excitation Contribution : 9.2009 %
|
||
|
||
||T1||/||T2|| : 3.1414
|
||
|
||
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 | | 0.949153 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.267953 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9863
|
||
|
||
Printed all single excitations greater than 0.190577
|
||
|
||
Printed all double excitations greater than 0.060666
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.264731
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1162132465 3.1623233009
|
||
2 0.7144527383 19.4412479620
|
||
3 1.1257366330 30.6328520384
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.986796566425625
|
||
@@ 2 2 -198.388557074621531
|
||
@@ 2 3 -197.977273179980813
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.1623 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0300 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1452 % / 1.8248 %
|
||
|
||
||T1||/||T2|| : 7.0542
|
||
|
||
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 | | 0.984928 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.030767 |
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.111517 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9917
|
||
|
||
|
||
Printed all single excitations greater than 0.198020
|
||
|
||
|
||
Printed all double excitations greater than 0.028071
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4412 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 14.2582 %
|
||
|
||
Double Excitation Contribution (+/-): 1.4882 % / 84.2536 %
|
||
|
||
||T1||/||T2|| : 0.4078
|
||
|
||
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 | | -0.141753 |
|
||
| 5 6 | 1 1 | 13 | | 0.341255 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.894226 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9676
|
||
|
||
|
||
Printed all single excitations greater than 0.075520
|
||
|
||
|
||
Printed all double excitations greater than 0.185194
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.6329 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.8027 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5503 % / 96.6470 %
|
||
|
||
||T1||/||T2|| : 0.1698
|
||
|
||
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 | | 0.072039 |
|
||
| 5 6 | 1 1 | 13 | | -0.094032 |
|
||
| 5 6 | 2 1 | 14 | | -0.073916 |
|
||
| 5 6 | 3 1 | 15 | | -0.077887 |
|
||
| 5 6 | 5 1 | 17 | | -0.036316 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | -0.927294 |
|
||
| 5 5 2 1 | 2 6 1 1 | 6 6 | (-) 766 | 0.269082 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
|
||
Printed all single excitations greater than 0.033482
|
||
|
||
|
||
Printed all double excitations greater than 0.197177
|
||
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= 1.125737
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.116420 3.167949
|
||
2 0.718802 19.559593
|
||
3 1.130023 30.749488
|
||
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= 1.130023
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.116415 3.167804
|
||
2 0.718672 19.556052
|
||
3 1.129894 30.745969
|
||
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= 1.129894
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.116415 3.167806
|
||
2 0.718675 19.556154
|
||
3 1.129897 30.746072
|
||
|
||
Converged root to diff. -0.000004 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -197.973112427264624
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.1678 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0476 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1451 % / 1.8073 %
|
||
|
||
||T1||/||T2|| : 7.0866
|
||
|
||
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 | | 0.985021 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.030697 |
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.110821 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9917
|
||
|
||
|
||
Printed all single excitations greater than 0.198038
|
||
|
||
|
||
Printed all double excitations greater than 0.027946
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5562 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 14.3024 %
|
||
|
||
Double Excitation Contribution (+/-): 1.4943 % / 84.2033 %
|
||
|
||
||T1||/||T2|| : 0.4085
|
||
|
||
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 | | -0.142440 |
|
||
| 5 6 | 1 1 | 13 | | 0.341261 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.893489 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9670
|
||
|
||
|
||
Printed all single excitations greater than 0.075637
|
||
|
||
|
||
Printed all double excitations greater than 0.185146
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.7461 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.8202 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5567 % / 96.6230 %
|
||
|
||
||T1||/||T2|| : 0.1704
|
||
|
||
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 | | 0.073358 |
|
||
| 5 6 | 1 1 | 13 | | -0.094562 |
|
||
| 5 6 | 2 1 | 14 | | -0.072748 |
|
||
| 5 6 | 3 1 | 15 | | -0.078209 |
|
||
| 5 6 | 5 1 | 17 | | -0.036377 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | -0.925734 |
|
||
| 5 5 2 1 | 2 6 1 1 | 6 6 | (-) 766 | 0.273039 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9791
|
||
|
||
|
||
Printed all single excitations greater than 0.033587
|
||
|
||
|
||
Printed all double excitations greater than 0.197160
|
||
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= 0.718675
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.116990 3.183451
|
||
2 0.729795 19.858742
|
||
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= 0.729795
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.116978 3.183126
|
||
2 0.729524 19.851364
|
||
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= 0.729524
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.116978 3.183130
|
||
2 0.729531 19.851539
|
||
|
||
Converged root to diff. -0.000006 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -198.373479173877826
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.1831 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0920 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1447 % / 1.7633 %
|
||
|
||
||T1||/||T2|| : 7.1701
|
||
|
||
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 | | 0.985255 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.030517 |
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.109055 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9917
|
||
|
||
|
||
Printed all single excitations greater than 0.198083
|
||
|
||
|
||
Printed all double excitations greater than 0.027626
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8515 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 14.3825 %
|
||
|
||
Double Excitation Contribution (+/-): 1.5095 % / 84.1080 %
|
||
|
||
||T1||/||T2|| : 0.4099
|
||
|
||
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 | | -0.144232 |
|
||
| 5 6 | 1 1 | 13 | | 0.340767 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.891840 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9656
|
||
|
||
|
||
Printed all single excitations greater than 0.075848
|
||
|
||
|
||
Printed all double excitations greater than 0.185059
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.116978
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.117734 3.203709
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.117734
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.117734 3.203708
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -198.985275695566116
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.2037 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1432 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1443 % / 1.7125 %
|
||
|
||
||T1||/||T2|| : 7.2703
|
||
|
||
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 | | 0.985528 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.030315 |
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.106977 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9918
|
||
|
||
|
||
Printed all single excitations greater than 0.198135
|
||
|
||
|
||
Printed all double excitations greater than 0.027253
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.339051
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1592037642 4.3321547959
|
||
2 0.7743103058 21.0700552282
|
||
3 1.2110105844 32.9532742947
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.943806048709916
|
||
@@ 3 2 -198.328699507156642
|
||
@@ 3 3 -197.891999228522536
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3322 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.1570 %
|
||
|
||
Double Excitation Contribution : 9.8430 %
|
||
|
||
||T1||/||T2|| : 3.0265
|
||
|
||
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 | | 0.945756 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.279021 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
Printed all single excitations greater than 0.189902
|
||
|
||
Printed all double excitations greater than 0.062747
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.0701 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.9311 %
|
||
|
||
Double Excitation Contribution : 93.0689 %
|
||
|
||
||T1||/||T2|| : 0.2729
|
||
|
||
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 | | -0.072883 |
|
||
| 5 7 | 1 1 | 14 | | 0.248536 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.195264 |
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | -0.929136 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
Printed all single excitations greater than 0.052654
|
||
|
||
Printed all double excitations greater than 0.192944
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.9533 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0835 %
|
||
|
||
Double Excitation Contribution : 98.9165 %
|
||
|
||
||T1||/||T2|| : 0.1047
|
||
|
||
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 | | 0.060847 |
|
||
| 5 7 | 1 1 | 14 | | -0.051417 |
|
||
| 5 7 | 2 1 | 15 | | -0.046085 |
|
||
| 5 7 | 3 1 | 16 | | -0.041225 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.841523 |
|
||
| 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.479500 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9738
|
||
|
||
Printed all single excitations greater than 0.020819
|
||
|
||
Printed all double excitations greater than 0.198914
|
||
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= 1.211011
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.159474 4.339495
|
||
2 0.778316 21.179061
|
||
3 1.214377 33.044888
|
||
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= 1.214377
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.159467 4.339322
|
||
2 0.778212 21.176232
|
||
3 1.214290 33.042524
|
||
|
||
Converged root to diff. 0.000087 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -197.888719376614546
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3393 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.2477 %
|
||
|
||
Double Excitation Contribution : 9.7523 %
|
||
|
||
||T1||/||T2|| : 3.0420
|
||
|
||
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 | | 0.946237 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.277485 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
Printed all single excitations greater than 0.189998
|
||
|
||
Printed all double excitations greater than 0.062457
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1762 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.9275 %
|
||
|
||
Double Excitation Contribution : 93.0725 %
|
||
|
||
||T1||/||T2|| : 0.2728
|
||
|
||
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 | | -0.073136 |
|
||
| 5 7 | 1 1 | 14 | | 0.248237 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.196509 |
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | -0.928726 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
Printed all single excitations greater than 0.052640
|
||
|
||
Printed all double excitations greater than 0.192948
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.0425 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0922 %
|
||
|
||
Double Excitation Contribution : 98.9078 %
|
||
|
||
||T1||/||T2|| : 0.1051
|
||
|
||
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 | | 0.061343 |
|
||
| 5 7 | 1 1 | 14 | | -0.051748 |
|
||
| 5 7 | 2 1 | 15 | | -0.045794 |
|
||
| 5 7 | 3 1 | 16 | | -0.041380 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.840414 |
|
||
| 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.480910 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
Printed all single excitations greater than 0.020902
|
||
|
||
Printed all double excitations greater than 0.198905
|
||
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= 0.778212
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.160322 4.362571
|
||
2 0.789932 21.495143
|
||
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= 0.789932
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.160299 4.361959
|
||
2 0.789652 21.487522
|
||
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= 0.789652
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.160300 4.361972
|
||
2 0.789659 21.487710
|
||
|
||
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 -198.313350991971902
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3620 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.5082 %
|
||
|
||
Double Excitation Contribution : 9.4918 %
|
||
|
||
||T1||/||T2|| : 3.0879
|
||
|
||
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 | | 0.947615 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.273018 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
Printed all single excitations greater than 0.190272
|
||
|
||
Printed all double excitations greater than 0.061618
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4877 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.9041 %
|
||
|
||
Double Excitation Contribution : 93.0959 %
|
||
|
||
||T1||/||T2|| : 0.2723
|
||
|
||
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 | | -0.073881 |
|
||
| 5 7 | 1 1 | 14 | | 0.247104 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.199827 |
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | -0.927692 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
Printed all single excitations greater than 0.052551
|
||
|
||
Printed all double excitations greater than 0.192972
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.160300
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.161368 4.391045
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.161368
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.161366 4.391003
|
||
|
||
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 -198.941643406356661
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3910 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.7991 %
|
||
|
||
Double Excitation Contribution : 9.2009 %
|
||
|
||
||T1||/||T2|| : 3.1414
|
||
|
||
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 | | 0.949153 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.267953 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9863
|
||
|
||
Printed all single excitations greater than 0.190577
|
||
|
||
Printed all double excitations greater than 0.060666
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.264731
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1162132465 3.1623233009
|
||
2 0.7144527383 19.4412479620
|
||
3 1.1257366330 30.6328520384
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.986796566425625
|
||
@@ 3 2 -198.388557074621531
|
||
@@ 3 3 -197.977273179980813
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.1623 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0300 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1452 % / 1.8248 %
|
||
|
||
||T1||/||T2|| : 7.0542
|
||
|
||
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 | | 0.984928 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.111517 |
|
||
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.030767 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9917
|
||
|
||
|
||
Printed all single excitations greater than 0.198020
|
||
|
||
|
||
Printed all double excitations greater than 0.028071
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4412 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 14.2582 %
|
||
|
||
Double Excitation Contribution (+/-): 1.4882 % / 84.2536 %
|
||
|
||
||T1||/||T2|| : 0.4078
|
||
|
||
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 | | -0.141753 |
|
||
| 5 7 | 1 1 | 14 | | 0.341255 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.894226 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9676
|
||
|
||
|
||
Printed all single excitations greater than 0.075520
|
||
|
||
|
||
Printed all double excitations greater than 0.185194
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.6329 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.8027 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5503 % / 96.6470 %
|
||
|
||
||T1||/||T2|| : 0.1698
|
||
|
||
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 | | 0.072039 |
|
||
| 5 7 | 1 1 | 14 | | -0.094032 |
|
||
| 5 7 | 2 1 | 15 | | -0.073916 |
|
||
| 5 7 | 3 1 | 16 | | -0.077887 |
|
||
| 5 7 | 5 1 | 18 | | -0.036316 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | -0.927294 |
|
||
| 3 5 5 1 | 1 1 1 2 | 12 7 | (-) 791 | 0.269082 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
|
||
Printed all single excitations greater than 0.033482
|
||
|
||
|
||
Printed all double excitations greater than 0.197177
|
||
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= 1.125737
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.116420 3.167949
|
||
2 0.718802 19.559593
|
||
3 1.130023 30.749488
|
||
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= 1.130023
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.116415 3.167804
|
||
2 0.718672 19.556052
|
||
3 1.129894 30.745969
|
||
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= 1.129894
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.116415 3.167806
|
||
2 0.718675 19.556154
|
||
3 1.129897 30.746072
|
||
|
||
Converged root to diff. -0.000004 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -197.973112427264624
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.1678 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0476 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1451 % / 1.8073 %
|
||
|
||
||T1||/||T2|| : 7.0866
|
||
|
||
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 | | 0.985021 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.110821 |
|
||
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.030697 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9917
|
||
|
||
|
||
Printed all single excitations greater than 0.198038
|
||
|
||
|
||
Printed all double excitations greater than 0.027946
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5562 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 14.3024 %
|
||
|
||
Double Excitation Contribution (+/-): 1.4943 % / 84.2033 %
|
||
|
||
||T1||/||T2|| : 0.4085
|
||
|
||
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 | | -0.142440 |
|
||
| 5 7 | 1 1 | 14 | | 0.341261 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.893489 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9670
|
||
|
||
|
||
Printed all single excitations greater than 0.075637
|
||
|
||
|
||
Printed all double excitations greater than 0.185146
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.7461 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.8202 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5567 % / 96.6230 %
|
||
|
||
||T1||/||T2|| : 0.1704
|
||
|
||
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 | | 0.073358 |
|
||
| 5 7 | 1 1 | 14 | | -0.094562 |
|
||
| 5 7 | 2 1 | 15 | | -0.072748 |
|
||
| 5 7 | 3 1 | 16 | | -0.078209 |
|
||
| 5 7 | 5 1 | 18 | | -0.036377 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | -0.925734 |
|
||
| 3 5 5 1 | 1 1 1 2 | 12 7 | (-) 791 | 0.273039 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9791
|
||
|
||
|
||
Printed all single excitations greater than 0.033587
|
||
|
||
|
||
Printed all double excitations greater than 0.197160
|
||
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= 0.718675
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.116990 3.183451
|
||
2 0.729795 19.858742
|
||
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= 0.729795
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.116978 3.183126
|
||
2 0.729524 19.851364
|
||
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= 0.729524
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.116978 3.183130
|
||
2 0.729531 19.851539
|
||
|
||
Converged root to diff. -0.000006 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -198.373479173877826
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.1831 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0920 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1447 % / 1.7633 %
|
||
|
||
||T1||/||T2|| : 7.1701
|
||
|
||
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 | | 0.985255 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.109055 |
|
||
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.030517 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9917
|
||
|
||
|
||
Printed all single excitations greater than 0.198083
|
||
|
||
|
||
Printed all double excitations greater than 0.027626
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8515 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 14.3825 %
|
||
|
||
Double Excitation Contribution (+/-): 1.5095 % / 84.1080 %
|
||
|
||
||T1||/||T2|| : 0.4099
|
||
|
||
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 | | -0.144232 |
|
||
| 5 7 | 1 1 | 14 | | 0.340767 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.891840 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9656
|
||
|
||
|
||
Printed all single excitations greater than 0.075848
|
||
|
||
|
||
Printed all double excitations greater than 0.185059
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.116978
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.117734 3.203709
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.117734
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.117734 3.203708
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -198.985275695566116
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.2037 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1432 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1443 % / 1.7125 %
|
||
|
||
||T1||/||T2|| : 7.2703
|
||
|
||
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 | | 0.985528 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.106977 |
|
||
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.030315 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9918
|
||
|
||
|
||
Printed all single excitations greater than 0.198135
|
||
|
||
|
||
Printed all double excitations greater than 0.027253
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.506802
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3081600762 8.3854622327
|
||
2 0.7366315095 20.0447630267
|
||
3 1.5010815432 40.8465066037
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.794849736692811
|
||
@@ 4 2 -198.366378303411409
|
||
@@ 4 3 -197.601928269685573
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3855 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0274 %
|
||
|
||
Double Excitation Contribution : 99.9726 %
|
||
|
||
||T1||/||T2|| : 0.0165
|
||
|
||
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 | | -0.004446 |
|
||
| 3 2 | 1 1 | 3 | | -0.004446 |
|
||
| 6 7 | 1 1 | 10 | | 0.009587 |
|
||
| 6 7 | 2 1 | 11 | | 0.004694 |
|
||
| 7 6 | 1 1 | 8 | | 0.009587 |
|
||
| 7 6 | 2 1 | 9 | | 0.004694 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.901907 |
|
||
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | -0.416032 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9934
|
||
|
||
Printed all single excitations greater than 0.003309
|
||
|
||
Printed all double excitations greater than 0.199973
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0448 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0591 %
|
||
|
||
Double Excitation Contribution : 99.9409 %
|
||
|
||
||T1||/||T2|| : 0.0243
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.014340 |
|
||
| 2 3 | 2 1 | 6 | | 0.005610 |
|
||
| 3 2 | 1 1 | 3 | | 0.014340 |
|
||
| 3 2 | 2 1 | 4 | | 0.005610 |
|
||
| 6 7 | 1 1 | 10 | | 0.007191 |
|
||
| 7 6 | 1 1 | 8 | | 0.007191 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.411512 |
|
||
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.898270 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9883
|
||
|
||
Printed all single excitations greater than 0.004861
|
||
|
||
Printed all double excitations greater than 0.199941
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.8465 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1811 %
|
||
|
||
Double Excitation Contribution : 4.8189 %
|
||
|
||
||T1||/||T2|| : 4.4443
|
||
|
||
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 | | -0.632652 |
|
||
| 3 2 | 1 1 | 3 | | 0.632652 |
|
||
| 6 7 | 1 1 | 10 | | -0.275049 |
|
||
| 7 6 | 1 1 | 8 | | 0.275049 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | 0.055002 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | -0.055002 |
|
||
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.118228 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.118228 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9929
|
||
|
||
Printed all single excitations greater than 0.195122
|
||
|
||
Printed all double excitations greater than 0.043904
|
||
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= 1.501082
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.308352 8.390691
|
||
2 0.737095 20.057370
|
||
3 1.501089 40.846722
|
||
|
||
Converged root to diff. -0.000008 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -197.601920344434177
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3907 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0274 %
|
||
|
||
Double Excitation Contribution : 99.9726 %
|
||
|
||
||T1||/||T2|| : 0.0166
|
||
|
||
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 | | -0.004449 |
|
||
| 3 2 | 1 1 | 3 | | -0.004449 |
|
||
| 6 7 | 1 1 | 10 | | 0.009592 |
|
||
| 6 7 | 2 1 | 11 | | 0.004692 |
|
||
| 7 6 | 1 1 | 8 | | 0.009592 |
|
||
| 7 6 | 2 1 | 9 | | 0.004692 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.901791 |
|
||
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | -0.416281 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9934
|
||
|
||
Printed all single excitations greater than 0.003310
|
||
|
||
Printed all double excitations greater than 0.199973
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0574 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0592 %
|
||
|
||
Double Excitation Contribution : 99.9408 %
|
||
|
||
||T1||/||T2|| : 0.0243
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.014361 |
|
||
| 2 3 | 2 1 | 6 | | 0.005610 |
|
||
| 3 2 | 1 1 | 3 | | 0.014361 |
|
||
| 3 2 | 2 1 | 4 | | 0.005610 |
|
||
| 6 7 | 1 1 | 10 | | 0.007201 |
|
||
| 7 6 | 1 1 | 8 | | 0.007201 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.411746 |
|
||
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.898140 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9883
|
||
|
||
Printed all single excitations greater than 0.004867
|
||
|
||
Printed all double excitations greater than 0.199941
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.8467 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1829 %
|
||
|
||
Double Excitation Contribution : 4.8171 %
|
||
|
||
||T1||/||T2|| : 4.4451
|
||
|
||
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 | | -0.632667 |
|
||
| 3 2 | 1 1 | 3 | | 0.632667 |
|
||
| 6 7 | 1 1 | 10 | | -0.275031 |
|
||
| 7 6 | 1 1 | 8 | | 0.275031 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | 0.055002 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | -0.055002 |
|
||
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.118194 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.118194 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9929
|
||
|
||
Printed all single excitations greater than 0.195123
|
||
|
||
Printed all double excitations greater than 0.043896
|
||
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= 0.737095
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.329270 8.959901
|
||
2 0.784987 21.360576
|
||
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= 0.784987
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.328179 8.930206
|
||
2 0.782614 21.296000
|
||
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= 0.782614
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.328234 8.931695
|
||
2 0.782733 21.299253
|
||
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= 0.782733
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.328231 8.931620
|
||
2 0.782727 21.299089
|
||
|
||
Converged root to diff. 0.000006 for root 2 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -198.320282671687465
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.9316 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0289 %
|
||
|
||
Double Excitation Contribution : 99.9711 %
|
||
|
||
||T1||/||T2|| : 0.0170
|
||
|
||
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 | | -0.004696 |
|
||
| 3 2 | 1 1 | 3 | | -0.004696 |
|
||
| 6 7 | 1 1 | 10 | | 0.009869 |
|
||
| 6 7 | 2 1 | 11 | | 0.004646 |
|
||
| 7 6 | 1 1 | 8 | | 0.009869 |
|
||
| 7 6 | 2 1 | 9 | | 0.004646 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.891218 |
|
||
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | -0.438216 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9933
|
||
|
||
Printed all single excitations greater than 0.003401
|
||
|
||
Printed all double excitations greater than 0.199971
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.2991 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0761 %
|
||
|
||
Double Excitation Contribution : 99.9239 %
|
||
|
||
||T1||/||T2|| : 0.0276
|
||
|
||
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 | | 0.016247 |
|
||
| 2 3 | 2 1 | 6 | | 0.005677 |
|
||
| 3 2 | 1 1 | 3 | | 0.016247 |
|
||
| 3 2 | 2 1 | 4 | | 0.005677 |
|
||
| 6 7 | 1 1 | 10 | | 0.008791 |
|
||
| 7 6 | 1 1 | 8 | | 0.008791 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.431668 |
|
||
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.885983 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
Printed all single excitations greater than 0.005519
|
||
|
||
Printed all double excitations greater than 0.199924
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.328231
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.337728 9.190058
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.337728
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.337548 9.185147
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.337548
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.337551 9.185241
|
||
|
||
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 -198.765458403030578
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1852 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0296 %
|
||
|
||
Double Excitation Contribution : 99.9704 %
|
||
|
||
||T1||/||T2|| : 0.0172
|
||
|
||
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 | | -0.004804 |
|
||
| 3 2 | 1 1 | 3 | | -0.004804 |
|
||
| 6 7 | 1 1 | 10 | | 0.009994 |
|
||
| 6 7 | 2 1 | 11 | | 0.004630 |
|
||
| 7 6 | 1 1 | 8 | | 0.009994 |
|
||
| 7 6 | 2 1 | 9 | | 0.004630 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.887134 |
|
||
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | -0.446336 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9932
|
||
|
||
Printed all single excitations greater than 0.003442
|
||
|
||
Printed all double excitations greater than 0.199970
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.448802
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2894907343 7.8774435965
|
||
2 0.6612731798 17.9941585645
|
||
3 1.4425999400 39.2551412286
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.813519078622932
|
||
@@ 4 2 -198.441736633086833
|
||
@@ 4 3 -197.660409872932661
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8774 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1061 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0467 % / 99.8472 %
|
||
|
||
||T1||/||T2|| : 0.0326
|
||
|
||
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 | | 0.006942 |
|
||
| 3 2 | 1 1 | 3 | | -0.006942 |
|
||
| 6 7 | 1 1 | 10 | | -0.019491 |
|
||
| 6 7 | 2 1 | 11 | | -0.009736 |
|
||
| 7 6 | 1 1 | 8 | | 0.019491 |
|
||
| 7 6 | 2 1 | 9 | | 0.009736 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.934712 |
|
||
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.333114 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9928
|
||
|
||
|
||
Printed all single excitations greater than 0.006514
|
||
|
||
|
||
Printed all double excitations greater than 0.199894
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9942 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2046 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0658 % / 99.7296 %
|
||
|
||
||T1||/||T2|| : 0.0453
|
||
|
||
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 | | -0.027559 |
|
||
| 2 3 | 2 1 | 6 | | -0.011217 |
|
||
| 3 2 | 1 1 | 3 | | 0.027559 |
|
||
| 3 2 | 2 1 | 4 | | 0.011217 |
|
||
| 6 7 | 1 1 | 10 | | -0.010999 |
|
||
| 7 6 | 1 1 | 8 | | 0.010999 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.328118 |
|
||
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.931495 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
|
||
Printed all single excitations greater than 0.009046
|
||
|
||
|
||
Printed all double excitations greater than 0.199795
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.2551 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6846 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1666 % / 1.1488 %
|
||
|
||
||T1||/||T2|| : 8.6616
|
||
|
||
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 | | 0.601971 |
|
||
| 3 2 | 1 1 | 3 | | 0.601971 |
|
||
| 6 7 | 1 1 | 10 | | 0.361820 |
|
||
| 7 6 | 1 1 | 8 | | 0.361820 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | -0.024158 |
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | -0.043543 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | -0.024158 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | 0.043543 |
|
||
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.044829 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.044829 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9978
|
||
|
||
|
||
Printed all single excitations greater than 0.198680
|
||
|
||
|
||
Printed all double excitations greater than 0.022938
|
||
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= 1.442600
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.289729 7.883918
|
||
2 0.661746 18.007032
|
||
3 1.442602 39.255208
|
||
|
||
Converged root to diff. -0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -197.660407420442027
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8839 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1061 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0467 % / 99.8472 %
|
||
|
||
||T1||/||T2|| : 0.0326
|
||
|
||
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 | | 0.006949 |
|
||
| 3 2 | 1 1 | 3 | | -0.006949 |
|
||
| 6 7 | 1 1 | 10 | | -0.019497 |
|
||
| 6 7 | 2 1 | 11 | | -0.009736 |
|
||
| 7 6 | 1 1 | 8 | | 0.019497 |
|
||
| 7 6 | 2 1 | 9 | | 0.009736 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.934566 |
|
||
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.333519 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9928
|
||
|
||
|
||
Printed all single excitations greater than 0.006516
|
||
|
||
|
||
Printed all double excitations greater than 0.199894
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.0070 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2050 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0658 % / 99.7292 %
|
||
|
||
||T1||/||T2|| : 0.0453
|
||
|
||
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 | | -0.027588 |
|
||
| 2 3 | 2 1 | 6 | | -0.011218 |
|
||
| 3 2 | 1 1 | 3 | | 0.027588 |
|
||
| 3 2 | 2 1 | 4 | | 0.011218 |
|
||
| 6 7 | 1 1 | 10 | | -0.011023 |
|
||
| 7 6 | 1 1 | 8 | | 0.011023 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.328506 |
|
||
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.931333 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
|
||
Printed all single excitations greater than 0.009056
|
||
|
||
|
||
Printed all double excitations greater than 0.199795
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.2552 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6846 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1666 % / 1.1488 %
|
||
|
||
||T1||/||T2|| : 8.6616
|
||
|
||
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 | | 0.601971 |
|
||
| 3 2 | 1 1 | 3 | | 0.601971 |
|
||
| 6 7 | 1 1 | 10 | | 0.361820 |
|
||
| 7 6 | 1 1 | 8 | | 0.361820 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | -0.024158 |
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | -0.043543 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | -0.024158 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | 0.043543 |
|
||
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.044829 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.044829 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9978
|
||
|
||
|
||
Printed all single excitations greater than 0.198680
|
||
|
||
|
||
Printed all double excitations greater than 0.022938
|
||
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= 0.661746
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.313473 8.530021
|
||
2 0.708208 19.271315
|
||
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= 0.708208
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.312324 8.498772
|
||
2 0.706012 19.211553
|
||
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= 0.706012
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.312379 8.500265
|
||
2 0.706117 19.214410
|
||
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= 0.706117
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.312376 8.500194
|
||
2 0.706112 19.214274
|
||
|
||
Converged root to diff. 0.000005 for root 2 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -198.396898226735800
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5002 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1130 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0461 % / 99.8410 %
|
||
|
||
||T1||/||T2|| : 0.0336
|
||
|
||
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 | | 0.007461 |
|
||
| 3 2 | 1 1 | 3 | | -0.007461 |
|
||
| 6 7 | 1 1 | 10 | | -0.020174 |
|
||
| 6 7 | 2 1 | 11 | | -0.009629 |
|
||
| 7 6 | 1 1 | 8 | | 0.020174 |
|
||
| 7 6 | 2 1 | 9 | | 0.009629 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.921636 |
|
||
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.367211 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9927
|
||
|
||
|
||
Printed all single excitations greater than 0.006722
|
||
|
||
|
||
Printed all double excitations greater than 0.199887
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2143 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2621 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0661 % / 99.6717 %
|
||
|
||
||T1||/||T2|| : 0.0513
|
||
|
||
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 | | -0.030991 |
|
||
| 2 3 | 2 1 | 6 | | -0.011336 |
|
||
| 3 2 | 1 1 | 3 | | 0.030991 |
|
||
| 3 2 | 2 1 | 4 | | 0.011336 |
|
||
| 6 7 | 1 1 | 10 | | -0.014196 |
|
||
| 7 6 | 1 1 | 8 | | 0.014196 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.360117 |
|
||
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.916730 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
|
||
Printed all single excitations greater than 0.010240
|
||
|
||
|
||
Printed all double excitations greater than 0.199738
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.312376
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.321362 8.744701
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.321362
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.321173 8.739571
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.321173
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.321177 8.739678
|
||
|
||
Converged root to diff. -0.000004 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -198.781832528705337
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7397 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1155 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0458 % / 99.8387 %
|
||
|
||
||T1||/||T2|| : 0.0340
|
||
|
||
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 | | 0.007645 |
|
||
| 3 2 | 1 1 | 3 | | -0.007645 |
|
||
| 6 7 | 1 1 | 10 | | -0.020417 |
|
||
| 6 7 | 2 1 | 11 | | -0.009593 |
|
||
| 7 6 | 1 1 | 8 | | 0.020417 |
|
||
| 7 6 | 2 1 | 9 | | 0.009593 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.917219 |
|
||
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.377949 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9926
|
||
|
||
|
||
Printed all single excitations greater than 0.006797
|
||
|
||
|
||
Printed all double excitations greater than 0.199884
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.960117
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5689492455 15.4818965141
|
||
2 0.7225970023 19.6628646587
|
||
3 0.7819853229 21.2789030678
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.534060567475365
|
||
@@ 5 2 -198.380412810626950
|
||
@@ 5 3 -198.321024490036478
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4819 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.4993 %
|
||
|
||
Double Excitation Contribution : 6.5007 %
|
||
|
||
||T1||/||T2|| : 3.7925
|
||
|
||
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 | | 0.941619 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.061877 |
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.144085 |
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.108056 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.108056 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9667
|
||
|
||
Printed all single excitations greater than 0.193390
|
||
|
||
Printed all double excitations greater than 0.050993
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6629 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0717 %
|
||
|
||
Double Excitation Contribution : 99.9283 %
|
||
|
||
||T1||/||T2|| : 0.0268
|
||
|
||
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 | | 0.014466 |
|
||
| 3 7 | 1 1 | 24 | | -0.014466 |
|
||
| 6 2 | 1 1 | 13 | | 0.010478 |
|
||
| 7 3 | 1 1 | 15 | | -0.010478 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.696602 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | -0.696602 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
Printed all single excitations greater than 0.005354
|
||
|
||
Printed all double excitations greater than 0.199928
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.2789 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.5708 %
|
||
|
||
Double Excitation Contribution : 95.4292 %
|
||
|
||
||T1||/||T2|| : 0.2189
|
||
|
||
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 | | -0.176119 |
|
||
| 5 1 | 1 2 | 7 | | -0.118118 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.668385 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.668385 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9687
|
||
|
||
Printed all single excitations greater than 0.042759
|
||
|
||
Printed all double excitations greater than 0.195376
|
||
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= 0.781985
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.570558 15.525675
|
||
2 0.732769 19.939653
|
||
3 0.790878 21.520890
|
||
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= 0.790878
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.570483 15.523641
|
||
2 0.732287 19.926538
|
||
3 0.790457 21.509428
|
||
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= 0.790457
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.570487 15.523735
|
||
2 0.732310 19.927163
|
||
3 0.790477 21.509975
|
||
|
||
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 -198.312532770380017
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5237 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6002 %
|
||
|
||
Double Excitation Contribution : 6.3998 %
|
||
|
||
||T1||/||T2|| : 3.8243
|
||
|
||
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 | | 0.941858 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.062353 |
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.144558 |
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.105184 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.105184 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9664
|
||
|
||
Printed all single excitations greater than 0.193494
|
||
|
||
Printed all double excitations greater than 0.050596
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9272 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0755 %
|
||
|
||
Double Excitation Contribution : 99.9245 %
|
||
|
||
||T1||/||T2|| : 0.0275
|
||
|
||
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 | | 0.014936 |
|
||
| 3 7 | 1 1 | 24 | | -0.014936 |
|
||
| 6 2 | 1 1 | 13 | | 0.010720 |
|
||
| 7 3 | 1 1 | 15 | | -0.010720 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.696226 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | -0.696226 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
Printed all single excitations greater than 0.005495
|
||
|
||
Printed all double excitations greater than 0.199924
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5100 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.5390 %
|
||
|
||
Double Excitation Contribution : 95.4610 %
|
||
|
||
||T1||/||T2|| : 0.2181
|
||
|
||
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 | | -0.178953 |
|
||
| 5 1 | 1 2 | 7 | | -0.112242 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.668205 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.668205 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9683
|
||
|
||
Printed all single excitations greater than 0.042610
|
||
|
||
Printed all double excitations greater than 0.195408
|
||
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= 0.732310
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.570975 15.537019
|
||
2 0.735416 20.011695
|
||
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= 0.735416
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.570950 15.536346
|
||
2 0.735253 20.007253
|
||
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= 0.735253
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.570952 15.536382
|
||
2 0.735262 20.007487
|
||
|
||
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 -198.367748156722655
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5364 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6303 %
|
||
|
||
Double Excitation Contribution : 6.3697 %
|
||
|
||
||T1||/||T2|| : 3.8340
|
||
|
||
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 | | 0.941923 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.062496 |
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.144693 |
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.104310 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.104310 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9663
|
||
|
||
Printed all single excitations greater than 0.193526
|
||
|
||
Printed all double excitations greater than 0.050476
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0075 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0767 %
|
||
|
||
Double Excitation Contribution : 99.9233 %
|
||
|
||
||T1||/||T2|| : 0.0277
|
||
|
||
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 | | 0.015076 |
|
||
| 3 7 | 1 1 | 24 | | -0.015076 |
|
||
| 6 2 | 1 1 | 13 | | 0.010787 |
|
||
| 7 3 | 1 1 | 15 | | -0.010787 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 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 : 0.9848
|
||
|
||
Printed all single excitations greater than 0.005537
|
||
|
||
Printed all double excitations greater than 0.199923
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.570952
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.572237 15.571357
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.572237
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.572228 15.571105
|
||
|
||
Converged root to diff. 0.000009 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -198.530782202402293
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5711 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7059 %
|
||
|
||
Double Excitation Contribution : 6.2941 %
|
||
|
||
||T1||/||T2|| : 3.8585
|
||
|
||
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 | | 0.942082 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.062870 |
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.145026 |
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.102094 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.102094 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9661
|
||
|
||
Printed all single excitations greater than 0.193604
|
||
|
||
Printed all double excitations greater than 0.050176
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.110030
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2421865220 6.5902305012
|
||
2 0.3705873356 10.0841943736
|
||
3 1.1034435547 30.0262265202
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.860823290907746
|
||
@@ 5 2 -198.732422477286605
|
||
@@ 5 3 -197.999566258257431
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5902 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5176 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0930 % / 0.3894 %
|
||
|
||
||T1||/||T2|| : 14.3624
|
||
|
||
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 | | 0.991395 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.004169 |
|
||
| 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | -0.012485 |
|
||
| 5 1 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.012617 |
|
||
| 5 1 1 1 | 6 1 2 1 | 12 1 | (-) 12 | -0.006875 |
|
||
| 5 1 1 1 | 5 2 1 1 | 5 2 | (-) 30 | -0.002977 |
|
||
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 55 | 0.005180 |
|
||
| 5 1 1 1 | 1 2 1 2 | 1 7 | (-) 151 | 0.011736 |
|
||
| 5 1 1 1 | 2 2 1 2 | 2 7 | (-) 152 | 0.010060 |
|
||
| 5 1 1 1 | 5 2 1 2 | 5 7 | (-) 155 | -0.003501 |
|
||
| 5 1 1 1 | 6 2 1 2 | 6 7 | (-) 156 | -0.003946 |
|
||
| 5 1 1 1 | 1 2 2 2 | 7 7 | (-) 157 | -0.003501 |
|
||
| 5 1 1 1 | 2 2 2 2 | 8 7 | (-) 158 | -0.003946 |
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.013688 |
|
||
| 5 1 1 1 | 4 2 2 2 | 10 7 | (+) 160 | 0.005776 |
|
||
| 5 1 1 1 | 1 3 1 2 | 1 8 | (-) 176 | -0.003116 |
|
||
| 5 1 1 1 | 4 3 1 2 | 4 8 | (-) 179 | 0.007601 |
|
||
| 5 1 1 1 | 6 3 1 2 | 6 8 | (-) 181 | 0.007601 |
|
||
| 5 1 1 1 | 2 3 2 2 | 8 8 | (-) 183 | -0.003588 |
|
||
| 5 1 1 1 | 3 3 2 2 | 9 8 | (-) 184 | 0.004770 |
|
||
| 5 1 1 1 | 4 3 2 2 | 10 8 | (+) 185 | 0.002806 |
|
||
| 5 1 1 1 | 4 3 2 2 | 10 8 | (-) 185 | -0.003693 |
|
||
| 5 1 1 1 | 3 4 1 2 | 3 9 | (-) 203 | 0.002830 |
|
||
| 5 1 1 1 | 5 4 1 2 | 5 9 | (-) 205 | 0.002830 |
|
||
| 5 1 1 1 | 1 4 2 2 | 7 9 | (-) 207 | 0.013750 |
|
||
| 6 1 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.006875 |
|
||
| 6 1 2 1 | 2 2 1 1 | 14 2 | (-) 39 | -0.003100 |
|
||
| 6 1 2 1 | 2 3 1 2 | 14 8 | (+) 189 | -0.006845 |
|
||
| 6 1 2 1 | 2 3 1 2 | 14 8 | (-) 189 | 0.008155 |
|
||
| 6 1 2 1 | 1 4 1 2 | 13 9 | (-) 213 | 0.003314 |
|
||
| 7 1 3 1 | 1 1 1 1 | 15 1 | (-) 15 | -0.007504 |
|
||
| 7 1 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.003712 |
|
||
| 7 1 3 1 | 1 2 1 2 | 15 7 | (+) 165 | 0.003724 |
|
||
| 7 1 3 1 | 1 2 1 2 | 15 7 | (-) 165 | -0.005612 |
|
||
| 7 1 3 1 | 2 2 1 2 | 16 7 | (-) 166 | -0.003529 |
|
||
| 7 1 3 1 | 2 3 1 2 | 16 8 | (+) 191 | -0.006845 |
|
||
| 7 1 3 1 | 2 3 1 2 | 16 8 | (-) 191 | 0.008155 |
|
||
| 7 1 3 1 | 1 4 1 2 | 15 9 | (-) 215 | 0.003314 |
|
||
| 1 1 5 1 | 5 1 1 2 | 21 6 | (+) 146 | 0.002809 |
|
||
| 1 1 5 1 | 5 1 1 2 | 21 6 | (-) 146 | 0.003929 |
|
||
| 1 1 5 1 | 1 2 1 2 | 17 7 | (+) 167 | 0.003724 |
|
||
| 1 1 5 1 | 1 2 1 2 | 17 7 | (-) 167 | -0.005612 |
|
||
| 1 1 5 1 | 2 2 1 2 | 18 7 | (-) 168 | -0.003529 |
|
||
| 1 1 5 1 | 3 2 1 2 | 19 7 | (-) 169 | 0.004455 |
|
||
| 1 1 5 1 | 4 2 1 2 | 20 7 | (+) 170 | 0.002859 |
|
||
| 1 1 5 1 | 3 3 1 2 | 19 8 | (-) 194 | -0.003365 |
|
||
| 2 1 6 1 | 1 1 1 1 | 22 1 | (+) 22 | 0.003674 |
|
||
| 2 1 6 1 | 1 1 1 1 | 22 1 | (-) 22 | -0.006725 |
|
||
| 2 1 6 1 | 1 1 1 2 | 22 6 | (+) 147 | 0.003749 |
|
||
| 3 1 7 1 | 1 1 1 1 | 24 1 | (+) 24 | 0.003674 |
|
||
| 3 1 7 1 | 1 1 1 1 | 24 1 | (-) 24 | -0.006725 |
|
||
| 3 1 7 1 | 2 1 1 2 | 25 6 | (-) 150 | 0.004779 |
|
||
| 3 1 7 1 | 2 2 1 2 | 25 7 | (-) 175 | -0.003000 |
|
||
| 5 2 1 2 | 5 1 1 1 | 5 11 | (-) 255 | 0.010100 |
|
||
| 5 2 1 2 | 6 1 2 1 | 12 11 | (+) 262 | -0.003139 |
|
||
| 6 2 2 2 | 2 1 1 1 | 14 11 | (+) 264 | -0.003139 |
|
||
| 1 2 5 2 | 4 2 1 1 | 20 12 | (+) 295 | -0.005852 |
|
||
| 1 2 5 2 | 4 2 1 1 | 20 12 | (-) 295 | -0.007681 |
|
||
| 5 3 1 3 | 2 2 1 1 | 2 14 | (-) 327 | 0.005425 |
|
||
| 1 3 5 3 | 4 1 1 1 | 20 13 | (+) 320 | 0.003199 |
|
||
| 1 3 5 3 | 2 2 1 1 | 18 14 | (+) 343 | -0.005852 |
|
||
| 1 3 5 3 | 2 2 1 1 | 18 14 | (-) 343 | -0.007681 |
|
||
| 6 5 2 5 | 2 3 1 1 | 14 17 | (+) 414 | 0.003935 |
|
||
| 7 5 3 5 | 1 2 1 1 | 15 16 | (-) 390 | -0.003740 |
|
||
| 7 5 3 5 | 2 2 1 1 | 16 16 | (-) 391 | -0.004763 |
|
||
| 7 5 3 5 | 1 3 1 1 | 15 17 | (-) 415 | 0.005051 |
|
||
| 1 5 5 5 | 2 1 1 1 | 18 15 | (+) 368 | 0.003199 |
|
||
| 3 5 7 5 | 2 1 1 1 | 25 15 | (-) 375 | 0.005425 |
|
||
| 3 5 7 5 | 1 2 1 1 | 24 16 | (-) 399 | -0.005153 |
|
||
| 5 6 1 6 | 4 1 2 1 | 10 21 | (+) 510 | -0.002854 |
|
||
| 5 6 1 6 | 4 1 2 1 | 10 21 | (-) 510 | -0.003448 |
|
||
| 5 6 1 6 | 5 1 2 1 | 11 21 | (+) 511 | -0.007688 |
|
||
| 5 6 1 6 | 5 1 2 1 | 11 21 | (-) 511 | -0.009825 |
|
||
| 5 6 1 6 | 6 1 2 1 | 12 21 | (-) 512 | -0.002864 |
|
||
| 5 6 1 6 | 5 2 2 1 | 11 22 | (+) 536 | 0.003768 |
|
||
| 1 6 5 6 | 3 1 1 1 | 19 21 | (-) 519 | -0.007136 |
|
||
| 1 6 5 6 | 2 2 1 1 | 18 22 | (-) 543 | 0.007362 |
|
||
| 5 7 1 7 | 2 1 2 1 | 8 23 | (+) 558 | -0.002854 |
|
||
| 5 7 1 7 | 2 1 2 1 | 8 23 | (-) 558 | -0.003448 |
|
||
| 5 7 1 7 | 3 1 2 1 | 9 23 | (+) 559 | -0.007688 |
|
||
| 5 7 1 7 | 3 1 2 1 | 9 23 | (-) 559 | -0.009825 |
|
||
| 5 7 1 7 | 4 1 2 1 | 10 23 | (-) 560 | -0.002864 |
|
||
| 5 7 1 7 | 3 2 2 1 | 9 24 | (+) 584 | 0.003768 |
|
||
| 7 7 3 7 | 2 2 1 1 | 16 24 | (-) 591 | 0.007362 |
|
||
| 1 7 5 7 | 1 1 1 1 | 17 23 | (-) 567 | -0.007136 |
|
||
| 5 2 2 1 | 4 2 1 2 | 8 4 | (-) 665 | -0.002998 |
|
||
| 5 2 2 1 | 6 2 1 2 | 10 4 | (-) 667 | 0.002998 |
|
||
| 2 2 5 1 | 2 1 1 2 | 13 3 | (-) 651 | -0.007408 |
|
||
| 1 2 6 1 | 3 2 1 2 | 16 4 | (-) 673 | 0.003072 |
|
||
| 4 2 7 1 | 1 2 1 2 | 19 4 | (-) 676 | 0.003072 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 5 | (+) 678 | -0.003669 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 5 | (-) 678 | -0.003494 |
|
||
| 6 1 1 2 | 1 1 2 1 | 3 5 | (-) 679 | 0.008076 |
|
||
| 6 1 1 2 | 1 2 2 1 | 3 6 | (+) 698 | 0.006104 |
|
||
| 6 1 1 2 | 2 5 2 1 | 4 9 | (+) 756 | 0.003192 |
|
||
| 2 1 5 2 | 1 1 1 1 | 12 5 | (-) 688 | -0.003629 |
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.013309 |
|
||
| 1 1 6 2 | 1 1 1 1 | 14 5 | (-) 690 | 0.003345 |
|
||
| 2 6 5 5 | 2 2 1 1 | 13 12 | (+) 822 | 0.005198 |
|
||
| 2 5 5 6 | 2 1 1 1 | 13 13 | (+) 841 | -0.003507 |
|
||
| 2 5 5 6 | 2 1 1 1 | 13 13 | (-) 841 | 0.003628 |
|
||
| 8 3 2 1 | 1 2 1 2 | 5 4 | (-) 1023 | 0.002998 |
|
||
| 5 3 3 1 | 4 2 1 2 | 9 4 | (-) 1027 | 0.002998 |
|
||
| 3 3 5 1 | 2 2 1 2 | 13 4 | (-) 1031 | 0.003072 |
|
||
| 4 3 6 1 | 1 1 1 2 | 14 3 | (-) 1013 | -0.007408 |
|
||
| 1 3 7 1 | 3 2 1 2 | 17 4 | (-) 1035 | -0.003072 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 6 | (+) 1058 | -0.003669 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 6 | (-) 1058 | -0.003494 |
|
||
| 7 1 1 3 | 1 1 2 1 | 3 6 | (-) 1059 | 0.008076 |
|
||
| 7 1 1 3 | 1 2 2 1 | 3 7 | (+) 1078 | 0.006104 |
|
||
| 7 1 1 3 | 2 5 2 1 | 4 10 | (+) 1136 | 0.003192 |
|
||
| 3 1 5 3 | 1 1 1 1 | 12 6 | (-) 1068 | -0.003629 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.013309 |
|
||
| 1 1 7 3 | 1 1 1 1 | 15 6 | (-) 1071 | 0.003345 |
|
||
| 4 7 6 5 | 1 2 1 1 | 14 12 | (+) 1184 | 0.005198 |
|
||
| 4 8 6 6 | 1 1 1 1 | 14 13 | (+) 1203 | -0.003507 |
|
||
| 4 8 6 6 | 1 1 1 1 | 14 13 | (-) 1203 | 0.003628 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9935
|
||
|
||
|
||
Printed all single excitations greater than 0.199517
|
||
|
||
|
||
Printed all double excitations greater than 0.002778
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0842 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6759 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0454 % / 99.2787 %
|
||
|
||
||T1||/||T2|| : 0.0825
|
||
|
||
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 | | 0.017724 |
|
||
| 3 7 | 1 1 | 24 | | 0.017724 |
|
||
| 5 1 | 1 1 | 1 | | 0.016943 |
|
||
| 5 1 | 1 2 | 7 | | 0.072145 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | 0.700362 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | 0.700362 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9935
|
||
|
||
|
||
Printed all single excitations greater than 0.016442
|
||
|
||
|
||
Printed all double excitations greater than 0.199323
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.0262 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0703 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1136 % / 3.8161 %
|
||
|
||
||T1||/||T2|| : 4.9444
|
||
|
||
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 | | -0.963709 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | -0.168959 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
|
||
Printed all single excitations greater than 0.196031
|
||
|
||
|
||
Printed all double excitations greater than 0.039647
|
||
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= 1.103444
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.242195 6.590471
|
||
2 0.370729 10.088041
|
||
3 1.103458 30.026624
|
||
|
||
Converged root to diff. -0.000015 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -197.999551665889442
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5905 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5176 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0930 % / 0.3893 %
|
||
|
||
||T1||/||T2|| : 14.3636
|
||
|
||
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 | | 0.991395 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.004170 |
|
||
| 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | -0.012485 |
|
||
| 5 1 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.012617 |
|
||
| 5 1 1 1 | 6 1 2 1 | 12 1 | (-) 12 | -0.006875 |
|
||
| 5 1 1 1 | 5 2 1 1 | 5 2 | (-) 30 | -0.002977 |
|
||
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 55 | 0.005180 |
|
||
| 5 1 1 1 | 1 2 1 2 | 1 7 | (-) 151 | 0.011737 |
|
||
| 5 1 1 1 | 2 2 1 2 | 2 7 | (-) 152 | 0.010060 |
|
||
| 5 1 1 1 | 5 2 1 2 | 5 7 | (-) 155 | -0.003501 |
|
||
| 5 1 1 1 | 6 2 1 2 | 6 7 | (-) 156 | -0.003946 |
|
||
| 5 1 1 1 | 1 2 2 2 | 7 7 | (-) 157 | -0.003501 |
|
||
| 5 1 1 1 | 2 2 2 2 | 8 7 | (-) 158 | -0.003946 |
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.013687 |
|
||
| 5 1 1 1 | 4 2 2 2 | 10 7 | (+) 160 | 0.005776 |
|
||
| 5 1 1 1 | 1 3 1 2 | 1 8 | (-) 176 | -0.003116 |
|
||
| 5 1 1 1 | 4 3 1 2 | 4 8 | (-) 179 | 0.007601 |
|
||
| 5 1 1 1 | 6 3 1 2 | 6 8 | (-) 181 | 0.007601 |
|
||
| 5 1 1 1 | 2 3 2 2 | 8 8 | (-) 183 | -0.003588 |
|
||
| 5 1 1 1 | 3 3 2 2 | 9 8 | (-) 184 | 0.004770 |
|
||
| 5 1 1 1 | 4 3 2 2 | 10 8 | (+) 185 | 0.002806 |
|
||
| 5 1 1 1 | 4 3 2 2 | 10 8 | (-) 185 | -0.003693 |
|
||
| 5 1 1 1 | 3 4 1 2 | 3 9 | (-) 203 | 0.002830 |
|
||
| 5 1 1 1 | 5 4 1 2 | 5 9 | (-) 205 | 0.002830 |
|
||
| 5 1 1 1 | 1 4 2 2 | 7 9 | (-) 207 | 0.013750 |
|
||
| 6 1 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.006875 |
|
||
| 6 1 2 1 | 2 2 1 1 | 14 2 | (-) 39 | -0.003100 |
|
||
| 6 1 2 1 | 2 3 1 2 | 14 8 | (+) 189 | -0.006845 |
|
||
| 6 1 2 1 | 2 3 1 2 | 14 8 | (-) 189 | 0.008155 |
|
||
| 6 1 2 1 | 1 4 1 2 | 13 9 | (-) 213 | 0.003314 |
|
||
| 7 1 3 1 | 1 1 1 1 | 15 1 | (-) 15 | -0.007505 |
|
||
| 7 1 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.003712 |
|
||
| 7 1 3 1 | 1 2 1 2 | 15 7 | (+) 165 | 0.003724 |
|
||
| 7 1 3 1 | 1 2 1 2 | 15 7 | (-) 165 | -0.005612 |
|
||
| 7 1 3 1 | 2 2 1 2 | 16 7 | (-) 166 | -0.003529 |
|
||
| 7 1 3 1 | 2 3 1 2 | 16 8 | (+) 191 | -0.006845 |
|
||
| 7 1 3 1 | 2 3 1 2 | 16 8 | (-) 191 | 0.008155 |
|
||
| 7 1 3 1 | 1 4 1 2 | 15 9 | (-) 215 | 0.003314 |
|
||
| 1 1 5 1 | 5 1 1 2 | 21 6 | (+) 146 | 0.002809 |
|
||
| 1 1 5 1 | 5 1 1 2 | 21 6 | (-) 146 | 0.003929 |
|
||
| 1 1 5 1 | 1 2 1 2 | 17 7 | (+) 167 | 0.003724 |
|
||
| 1 1 5 1 | 1 2 1 2 | 17 7 | (-) 167 | -0.005612 |
|
||
| 1 1 5 1 | 2 2 1 2 | 18 7 | (-) 168 | -0.003529 |
|
||
| 1 1 5 1 | 3 2 1 2 | 19 7 | (-) 169 | 0.004455 |
|
||
| 1 1 5 1 | 4 2 1 2 | 20 7 | (+) 170 | 0.002859 |
|
||
| 1 1 5 1 | 3 3 1 2 | 19 8 | (-) 194 | -0.003365 |
|
||
| 2 1 6 1 | 1 1 1 1 | 22 1 | (+) 22 | 0.003674 |
|
||
| 2 1 6 1 | 1 1 1 1 | 22 1 | (-) 22 | -0.006724 |
|
||
| 2 1 6 1 | 1 1 1 2 | 22 6 | (+) 147 | 0.003749 |
|
||
| 3 1 7 1 | 1 1 1 1 | 24 1 | (+) 24 | 0.003674 |
|
||
| 3 1 7 1 | 1 1 1 1 | 24 1 | (-) 24 | -0.006724 |
|
||
| 3 1 7 1 | 2 1 1 2 | 25 6 | (-) 150 | 0.004779 |
|
||
| 3 1 7 1 | 2 2 1 2 | 25 7 | (-) 175 | -0.003000 |
|
||
| 5 2 1 2 | 5 1 1 1 | 5 11 | (-) 255 | 0.010100 |
|
||
| 5 2 1 2 | 6 1 2 1 | 12 11 | (+) 262 | -0.003139 |
|
||
| 6 2 2 2 | 2 1 1 1 | 14 11 | (+) 264 | -0.003139 |
|
||
| 1 2 5 2 | 4 2 1 1 | 20 12 | (+) 295 | -0.005852 |
|
||
| 1 2 5 2 | 4 2 1 1 | 20 12 | (-) 295 | -0.007680 |
|
||
| 5 3 1 3 | 2 2 1 1 | 2 14 | (-) 327 | 0.005425 |
|
||
| 1 3 5 3 | 4 1 1 1 | 20 13 | (+) 320 | 0.003199 |
|
||
| 1 3 5 3 | 2 2 1 1 | 18 14 | (+) 343 | -0.005852 |
|
||
| 1 3 5 3 | 2 2 1 1 | 18 14 | (-) 343 | -0.007680 |
|
||
| 6 5 2 5 | 2 3 1 1 | 14 17 | (+) 414 | 0.003935 |
|
||
| 7 5 3 5 | 1 2 1 1 | 15 16 | (-) 390 | -0.003740 |
|
||
| 7 5 3 5 | 2 2 1 1 | 16 16 | (-) 391 | -0.004763 |
|
||
| 7 5 3 5 | 1 3 1 1 | 15 17 | (-) 415 | 0.005051 |
|
||
| 1 5 5 5 | 2 1 1 1 | 18 15 | (+) 368 | 0.003199 |
|
||
| 3 5 7 5 | 2 1 1 1 | 25 15 | (-) 375 | 0.005425 |
|
||
| 3 5 7 5 | 1 2 1 1 | 24 16 | (-) 399 | -0.005153 |
|
||
| 5 6 1 6 | 4 1 2 1 | 10 21 | (+) 510 | -0.002854 |
|
||
| 5 6 1 6 | 4 1 2 1 | 10 21 | (-) 510 | -0.003448 |
|
||
| 5 6 1 6 | 5 1 2 1 | 11 21 | (+) 511 | -0.007688 |
|
||
| 5 6 1 6 | 5 1 2 1 | 11 21 | (-) 511 | -0.009825 |
|
||
| 5 6 1 6 | 6 1 2 1 | 12 21 | (-) 512 | -0.002864 |
|
||
| 5 6 1 6 | 5 2 2 1 | 11 22 | (+) 536 | 0.003768 |
|
||
| 1 6 5 6 | 3 1 1 1 | 19 21 | (-) 519 | -0.007136 |
|
||
| 1 6 5 6 | 2 2 1 1 | 18 22 | (-) 543 | 0.007361 |
|
||
| 5 7 1 7 | 2 1 2 1 | 8 23 | (+) 558 | -0.002854 |
|
||
| 5 7 1 7 | 2 1 2 1 | 8 23 | (-) 558 | -0.003448 |
|
||
| 5 7 1 7 | 3 1 2 1 | 9 23 | (+) 559 | -0.007688 |
|
||
| 5 7 1 7 | 3 1 2 1 | 9 23 | (-) 559 | -0.009825 |
|
||
| 5 7 1 7 | 4 1 2 1 | 10 23 | (-) 560 | -0.002864 |
|
||
| 5 7 1 7 | 3 2 2 1 | 9 24 | (+) 584 | 0.003768 |
|
||
| 7 7 3 7 | 2 2 1 1 | 16 24 | (-) 591 | 0.007361 |
|
||
| 1 7 5 7 | 1 1 1 1 | 17 23 | (-) 567 | -0.007136 |
|
||
| 5 2 2 1 | 4 2 1 2 | 8 4 | (-) 665 | -0.002998 |
|
||
| 5 2 2 1 | 6 2 1 2 | 10 4 | (-) 667 | 0.002998 |
|
||
| 2 2 5 1 | 2 1 1 2 | 13 3 | (-) 651 | -0.007408 |
|
||
| 1 2 6 1 | 3 2 1 2 | 16 4 | (-) 673 | 0.003072 |
|
||
| 4 2 7 1 | 1 2 1 2 | 19 4 | (-) 676 | 0.003072 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 5 | (+) 678 | -0.003668 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 5 | (-) 678 | -0.003494 |
|
||
| 6 1 1 2 | 1 1 2 1 | 3 5 | (-) 679 | 0.008077 |
|
||
| 6 1 1 2 | 1 2 2 1 | 3 6 | (+) 698 | 0.006104 |
|
||
| 6 1 1 2 | 2 5 2 1 | 4 9 | (+) 756 | 0.003192 |
|
||
| 2 1 5 2 | 1 1 1 1 | 12 5 | (-) 688 | -0.003629 |
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.013294 |
|
||
| 1 1 6 2 | 1 1 1 1 | 14 5 | (-) 690 | 0.003345 |
|
||
| 2 6 5 5 | 2 2 1 1 | 13 12 | (+) 822 | 0.005198 |
|
||
| 2 5 5 6 | 2 1 1 1 | 13 13 | (+) 841 | -0.003507 |
|
||
| 2 5 5 6 | 2 1 1 1 | 13 13 | (-) 841 | 0.003628 |
|
||
| 8 3 2 1 | 1 2 1 2 | 5 4 | (-) 1023 | 0.002998 |
|
||
| 5 3 3 1 | 4 2 1 2 | 9 4 | (-) 1027 | 0.002998 |
|
||
| 3 3 5 1 | 2 2 1 2 | 13 4 | (-) 1031 | 0.003072 |
|
||
| 4 3 6 1 | 1 1 1 2 | 14 3 | (-) 1013 | -0.007408 |
|
||
| 1 3 7 1 | 3 2 1 2 | 17 4 | (-) 1035 | -0.003072 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 6 | (+) 1058 | -0.003668 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 6 | (-) 1058 | -0.003494 |
|
||
| 7 1 1 3 | 1 1 2 1 | 3 6 | (-) 1059 | 0.008077 |
|
||
| 7 1 1 3 | 1 2 2 1 | 3 7 | (+) 1078 | 0.006104 |
|
||
| 7 1 1 3 | 2 5 2 1 | 4 10 | (+) 1136 | 0.003192 |
|
||
| 3 1 5 3 | 1 1 1 1 | 12 6 | (-) 1068 | -0.003629 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.013294 |
|
||
| 1 1 7 3 | 1 1 1 1 | 15 6 | (-) 1071 | 0.003345 |
|
||
| 4 7 6 5 | 1 2 1 1 | 14 12 | (+) 1184 | 0.005198 |
|
||
| 4 8 6 6 | 1 1 1 1 | 14 13 | (+) 1203 | -0.003507 |
|
||
| 4 8 6 6 | 1 1 1 1 | 14 13 | (-) 1203 | 0.003628 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9935
|
||
|
||
|
||
Printed all single excitations greater than 0.199517
|
||
|
||
|
||
Printed all double excitations greater than 0.002778
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0880 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6748 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0454 % / 99.2798 %
|
||
|
||
||T1||/||T2|| : 0.0824
|
||
|
||
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 | | 0.017725 |
|
||
| 3 7 | 1 1 | 24 | | 0.017725 |
|
||
| 5 1 | 1 1 | 1 | | 0.016953 |
|
||
| 5 1 | 1 2 | 7 | | 0.072074 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | 0.700366 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | 0.700366 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9935
|
||
|
||
|
||
Printed all single excitations greater than 0.016430
|
||
|
||
|
||
Printed all double excitations greater than 0.199324
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.0266 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0714 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1136 % / 3.8150 %
|
||
|
||
||T1||/||T2|| : 4.9451
|
||
|
||
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 | | -0.963716 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | -0.168934 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
|
||
Printed all single excitations greater than 0.196032
|
||
|
||
|
||
Printed all double excitations greater than 0.039642
|
||
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= 0.370729
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.243116 6.615511
|
||
2 0.384448 10.461364
|
||
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= 0.384448
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.243102 6.615153
|
||
2 0.384224 10.455256
|
||
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= 0.384224
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.243103 6.615159
|
||
2 0.384227 10.455356
|
||
|
||
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 -198.718782523856191
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6152 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5262 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0928 % / 0.3810 %
|
||
|
||
||T1||/||T2|| : 14.4933
|
||
|
||
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 | | 0.991429 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.004163 |
|
||
| 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | -0.012411 |
|
||
| 5 1 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.012592 |
|
||
| 5 1 1 1 | 6 1 2 1 | 12 1 | (-) 12 | -0.006882 |
|
||
| 5 1 1 1 | 5 2 1 1 | 5 2 | (-) 30 | -0.002969 |
|
||
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 55 | 0.005199 |
|
||
| 5 1 1 1 | 1 2 1 2 | 1 7 | (-) 151 | 0.011663 |
|
||
| 5 1 1 1 | 2 2 1 2 | 2 7 | (-) 152 | 0.010043 |
|
||
| 5 1 1 1 | 5 2 1 2 | 5 7 | (-) 155 | -0.003442 |
|
||
| 5 1 1 1 | 6 2 1 2 | 6 7 | (-) 156 | -0.003947 |
|
||
| 5 1 1 1 | 1 2 2 2 | 7 7 | (-) 157 | -0.003442 |
|
||
| 5 1 1 1 | 2 2 2 2 | 8 7 | (-) 158 | -0.003947 |
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.013512 |
|
||
| 5 1 1 1 | 4 2 2 2 | 10 7 | (+) 160 | 0.005723 |
|
||
| 5 1 1 1 | 1 3 1 2 | 1 8 | (-) 176 | -0.003118 |
|
||
| 5 1 1 1 | 4 3 1 2 | 4 8 | (-) 179 | 0.007590 |
|
||
| 5 1 1 1 | 6 3 1 2 | 6 8 | (-) 181 | 0.007590 |
|
||
| 5 1 1 1 | 2 3 2 2 | 8 8 | (-) 183 | -0.003584 |
|
||
| 5 1 1 1 | 3 3 2 2 | 9 8 | (-) 184 | 0.004753 |
|
||
| 5 1 1 1 | 4 3 2 2 | 10 8 | (+) 185 | 0.002802 |
|
||
| 5 1 1 1 | 4 3 2 2 | 10 8 | (-) 185 | -0.003694 |
|
||
| 5 1 1 1 | 3 4 1 2 | 3 9 | (-) 203 | 0.002828 |
|
||
| 5 1 1 1 | 5 4 1 2 | 5 9 | (-) 205 | 0.002828 |
|
||
| 5 1 1 1 | 1 4 2 2 | 7 9 | (-) 207 | 0.013705 |
|
||
| 6 1 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.006882 |
|
||
| 6 1 2 1 | 2 2 1 1 | 14 2 | (-) 39 | -0.003086 |
|
||
| 6 1 2 1 | 2 3 1 2 | 14 8 | (+) 189 | -0.006825 |
|
||
| 6 1 2 1 | 2 3 1 2 | 14 8 | (-) 189 | 0.008134 |
|
||
| 6 1 2 1 | 1 4 1 2 | 13 9 | (-) 213 | 0.003311 |
|
||
| 7 1 3 1 | 1 1 1 1 | 15 1 | (-) 15 | -0.007453 |
|
||
| 7 1 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.003696 |
|
||
| 7 1 3 1 | 1 2 1 2 | 15 7 | (+) 165 | 0.003713 |
|
||
| 7 1 3 1 | 1 2 1 2 | 15 7 | (-) 165 | -0.005607 |
|
||
| 7 1 3 1 | 2 2 1 2 | 16 7 | (-) 166 | -0.003514 |
|
||
| 7 1 3 1 | 2 3 1 2 | 16 8 | (+) 191 | -0.006825 |
|
||
| 7 1 3 1 | 2 3 1 2 | 16 8 | (-) 191 | 0.008134 |
|
||
| 7 1 3 1 | 1 4 1 2 | 15 9 | (-) 215 | 0.003311 |
|
||
| 1 1 5 1 | 5 1 1 2 | 21 6 | (+) 146 | 0.002833 |
|
||
| 1 1 5 1 | 5 1 1 2 | 21 6 | (-) 146 | 0.003893 |
|
||
| 1 1 5 1 | 1 2 1 2 | 17 7 | (+) 167 | 0.003713 |
|
||
| 1 1 5 1 | 1 2 1 2 | 17 7 | (-) 167 | -0.005607 |
|
||
| 1 1 5 1 | 2 2 1 2 | 18 7 | (-) 168 | -0.003514 |
|
||
| 1 1 5 1 | 3 2 1 2 | 19 7 | (-) 169 | 0.004451 |
|
||
| 1 1 5 1 | 4 2 1 2 | 20 7 | (+) 170 | 0.002872 |
|
||
| 1 1 5 1 | 3 3 1 2 | 19 8 | (-) 194 | -0.003365 |
|
||
| 2 1 6 1 | 1 1 1 1 | 22 1 | (+) 22 | 0.003681 |
|
||
| 2 1 6 1 | 1 1 1 1 | 22 1 | (-) 22 | -0.006707 |
|
||
| 2 1 6 1 | 1 1 1 2 | 22 6 | (+) 147 | 0.003747 |
|
||
| 3 1 7 1 | 1 1 1 1 | 24 1 | (+) 24 | 0.003681 |
|
||
| 3 1 7 1 | 1 1 1 1 | 24 1 | (-) 24 | -0.006707 |
|
||
| 3 1 7 1 | 2 1 1 2 | 25 6 | (-) 150 | 0.004768 |
|
||
| 3 1 7 1 | 2 2 1 2 | 25 7 | (-) 175 | -0.003014 |
|
||
| 5 2 1 2 | 5 1 1 1 | 5 11 | (-) 255 | 0.010084 |
|
||
| 5 2 1 2 | 6 1 2 1 | 12 11 | (+) 262 | -0.003138 |
|
||
| 6 2 2 2 | 2 1 1 1 | 14 11 | (+) 264 | -0.003138 |
|
||
| 1 2 5 2 | 4 2 1 1 | 20 12 | (+) 295 | -0.005860 |
|
||
| 1 2 5 2 | 4 2 1 1 | 20 12 | (-) 295 | -0.007713 |
|
||
| 5 3 1 3 | 2 2 1 1 | 2 14 | (-) 327 | 0.005443 |
|
||
| 1 3 5 3 | 4 1 1 1 | 20 13 | (+) 320 | 0.003200 |
|
||
| 1 3 5 3 | 2 2 1 1 | 18 14 | (+) 343 | -0.005860 |
|
||
| 1 3 5 3 | 2 2 1 1 | 18 14 | (-) 343 | -0.007713 |
|
||
| 6 5 2 5 | 2 3 1 1 | 14 17 | (+) 414 | 0.003925 |
|
||
| 7 5 3 5 | 1 2 1 1 | 15 16 | (-) 390 | -0.003740 |
|
||
| 7 5 3 5 | 2 2 1 1 | 16 16 | (-) 391 | -0.004772 |
|
||
| 7 5 3 5 | 1 3 1 1 | 15 17 | (-) 415 | 0.005067 |
|
||
| 1 5 5 5 | 2 1 1 1 | 18 15 | (+) 368 | 0.003200 |
|
||
| 3 5 7 5 | 2 1 1 1 | 25 15 | (-) 375 | 0.005443 |
|
||
| 3 5 7 5 | 1 2 1 1 | 24 16 | (-) 399 | -0.005160 |
|
||
| 5 6 1 6 | 4 1 2 1 | 10 21 | (+) 510 | -0.002849 |
|
||
| 5 6 1 6 | 4 1 2 1 | 10 21 | (-) 510 | -0.003452 |
|
||
| 5 6 1 6 | 5 1 2 1 | 11 21 | (+) 511 | -0.007679 |
|
||
| 5 6 1 6 | 5 1 2 1 | 11 21 | (-) 511 | -0.009845 |
|
||
| 5 6 1 6 | 6 1 2 1 | 12 21 | (-) 512 | -0.002875 |
|
||
| 5 6 1 6 | 5 2 2 1 | 11 22 | (+) 536 | 0.003765 |
|
||
| 1 6 5 6 | 3 1 1 1 | 19 21 | (-) 519 | -0.007106 |
|
||
| 1 6 5 6 | 2 2 1 1 | 18 22 | (-) 543 | 0.007338 |
|
||
| 5 7 1 7 | 2 1 2 1 | 8 23 | (+) 558 | -0.002849 |
|
||
| 5 7 1 7 | 2 1 2 1 | 8 23 | (-) 558 | -0.003452 |
|
||
| 5 7 1 7 | 3 1 2 1 | 9 23 | (+) 559 | -0.007679 |
|
||
| 5 7 1 7 | 3 1 2 1 | 9 23 | (-) 559 | -0.009845 |
|
||
| 5 7 1 7 | 4 1 2 1 | 10 23 | (-) 560 | -0.002875 |
|
||
| 5 7 1 7 | 3 2 2 1 | 9 24 | (+) 584 | 0.003765 |
|
||
| 7 7 3 7 | 2 2 1 1 | 16 24 | (-) 591 | 0.007338 |
|
||
| 1 7 5 7 | 1 1 1 1 | 17 23 | (-) 567 | -0.007106 |
|
||
| 5 2 2 1 | 4 2 1 2 | 8 4 | (-) 665 | -0.002998 |
|
||
| 5 2 2 1 | 6 2 1 2 | 10 4 | (-) 667 | 0.002998 |
|
||
| 2 2 5 1 | 2 1 1 2 | 13 3 | (-) 651 | -0.007371 |
|
||
| 1 2 6 1 | 3 2 1 2 | 16 4 | (-) 673 | 0.003071 |
|
||
| 4 2 7 1 | 1 2 1 2 | 19 4 | (-) 676 | 0.003071 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 5 | (+) 678 | -0.003655 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 5 | (-) 678 | -0.003485 |
|
||
| 6 1 1 2 | 1 1 2 1 | 3 5 | (-) 679 | 0.008028 |
|
||
| 6 1 1 2 | 1 2 2 1 | 3 6 | (+) 698 | 0.006097 |
|
||
| 6 1 1 2 | 2 5 2 1 | 4 9 | (+) 756 | 0.003192 |
|
||
| 2 1 5 2 | 1 1 1 1 | 12 5 | (-) 688 | -0.003620 |
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.012033 |
|
||
| 1 1 6 2 | 1 1 1 1 | 14 5 | (-) 690 | 0.003199 |
|
||
| 2 6 5 5 | 2 2 1 1 | 13 12 | (+) 822 | 0.005153 |
|
||
| 6 5 1 6 | 2 5 2 1 | 4 17 | (-) 908 | 0.002761 |
|
||
| 2 5 5 6 | 2 1 1 1 | 13 13 | (+) 841 | -0.003511 |
|
||
| 2 5 5 6 | 2 1 1 1 | 13 13 | (-) 841 | 0.003629 |
|
||
| 6 8 1 7 | 2 1 2 1 | 4 19 | (-) 946 | -0.002761 |
|
||
| 8 3 2 1 | 1 2 1 2 | 5 4 | (-) 1023 | 0.002998 |
|
||
| 5 3 3 1 | 4 2 1 2 | 9 4 | (-) 1027 | 0.002998 |
|
||
| 3 3 5 1 | 2 2 1 2 | 13 4 | (-) 1031 | 0.003071 |
|
||
| 4 3 6 1 | 1 1 1 2 | 14 3 | (-) 1013 | -0.007371 |
|
||
| 1 3 7 1 | 3 2 1 2 | 17 4 | (-) 1035 | -0.003071 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 6 | (+) 1058 | -0.003655 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 6 | (-) 1058 | -0.003485 |
|
||
| 7 1 1 3 | 1 1 2 1 | 3 6 | (-) 1059 | 0.008028 |
|
||
| 7 1 1 3 | 1 2 2 1 | 3 7 | (+) 1078 | 0.006097 |
|
||
| 7 1 1 3 | 2 5 2 1 | 4 10 | (+) 1136 | 0.003192 |
|
||
| 3 1 5 3 | 1 1 1 1 | 12 6 | (-) 1068 | -0.003620 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.012033 |
|
||
| 1 1 7 3 | 1 1 1 1 | 15 6 | (-) 1071 | 0.003199 |
|
||
| 4 7 6 5 | 1 2 1 1 | 14 12 | (+) 1184 | 0.005153 |
|
||
| 4 8 6 6 | 1 1 1 1 | 14 13 | (+) 1203 | -0.003511 |
|
||
| 4 8 6 6 | 1 1 1 1 | 14 13 | (-) 1203 | 0.003629 |
|
||
| 7 5 1 7 | 2 1 2 1 | 4 14 | (-) 1212 | -0.002761 |
|
||
| 7 5 1 7 | 2 5 2 1 | 4 18 | (-) 1288 | -0.002761 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9935
|
||
|
||
|
||
Printed all single excitations greater than 0.199526
|
||
|
||
|
||
Printed all double excitations greater than 0.002753
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4554 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5968 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0448 % / 99.3584 %
|
||
|
||
||T1||/||T2|| : 0.0775
|
||
|
||
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 | | 0.018364 |
|
||
| 3 7 | 1 1 | 24 | | 0.018364 |
|
||
| 5 1 | 1 1 | 1 | | 0.017785 |
|
||
| 5 1 | 1 2 | 7 | | 0.065843 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | 0.700662 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | 0.700662 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9936
|
||
|
||
|
||
Printed all single excitations greater than 0.015450
|
||
|
||
|
||
Printed all double excitations greater than 0.199402
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.243103
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.243250 6.619178
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.243250
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.243250 6.619174
|
||
|
||
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 -198.859759620555792
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6192 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5267 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0927 % / 0.3806 %
|
||
|
||
||T1||/||T2|| : 14.5007
|
||
|
||
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 | | 0.991431 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.004161 |
|
||
| 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | -0.012401 |
|
||
| 5 1 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.012589 |
|
||
| 5 1 1 1 | 6 1 2 1 | 12 1 | (-) 12 | -0.006880 |
|
||
| 5 1 1 1 | 5 2 1 1 | 5 2 | (-) 30 | -0.002969 |
|
||
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 55 | 0.005199 |
|
||
| 5 1 1 1 | 1 2 1 2 | 1 7 | (-) 151 | 0.011654 |
|
||
| 5 1 1 1 | 2 2 1 2 | 2 7 | (-) 152 | 0.010039 |
|
||
| 5 1 1 1 | 5 2 1 2 | 5 7 | (-) 155 | -0.003435 |
|
||
| 5 1 1 1 | 6 2 1 2 | 6 7 | (-) 156 | -0.003946 |
|
||
| 5 1 1 1 | 1 2 2 2 | 7 7 | (-) 157 | -0.003435 |
|
||
| 5 1 1 1 | 2 2 2 2 | 8 7 | (-) 158 | -0.003946 |
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.013479 |
|
||
| 5 1 1 1 | 4 2 2 2 | 10 7 | (+) 160 | 0.005716 |
|
||
| 5 1 1 1 | 1 3 1 2 | 1 8 | (-) 176 | -0.003117 |
|
||
| 5 1 1 1 | 4 3 1 2 | 4 8 | (-) 179 | 0.007588 |
|
||
| 5 1 1 1 | 6 3 1 2 | 6 8 | (-) 181 | 0.007588 |
|
||
| 5 1 1 1 | 2 3 2 2 | 8 8 | (-) 183 | -0.003578 |
|
||
| 5 1 1 1 | 3 3 2 2 | 9 8 | (-) 184 | 0.004751 |
|
||
| 5 1 1 1 | 4 3 2 2 | 10 8 | (+) 185 | 0.002802 |
|
||
| 5 1 1 1 | 4 3 2 2 | 10 8 | (-) 185 | -0.003694 |
|
||
| 5 1 1 1 | 3 4 1 2 | 3 9 | (-) 203 | 0.002828 |
|
||
| 5 1 1 1 | 5 4 1 2 | 5 9 | (-) 205 | 0.002828 |
|
||
| 5 1 1 1 | 1 4 2 2 | 7 9 | (-) 207 | 0.013699 |
|
||
| 6 1 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.006880 |
|
||
| 6 1 2 1 | 2 2 1 1 | 14 2 | (-) 39 | -0.003083 |
|
||
| 6 1 2 1 | 2 3 1 2 | 14 8 | (+) 189 | -0.006821 |
|
||
| 6 1 2 1 | 2 3 1 2 | 14 8 | (-) 189 | 0.008131 |
|
||
| 6 1 2 1 | 1 4 1 2 | 13 9 | (-) 213 | 0.003310 |
|
||
| 7 1 3 1 | 1 1 1 1 | 15 1 | (-) 15 | -0.007446 |
|
||
| 7 1 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.003694 |
|
||
| 7 1 3 1 | 1 2 1 2 | 15 7 | (+) 165 | 0.003712 |
|
||
| 7 1 3 1 | 1 2 1 2 | 15 7 | (-) 165 | -0.005606 |
|
||
| 7 1 3 1 | 2 2 1 2 | 16 7 | (-) 166 | -0.003511 |
|
||
| 7 1 3 1 | 2 3 1 2 | 16 8 | (+) 191 | -0.006821 |
|
||
| 7 1 3 1 | 2 3 1 2 | 16 8 | (-) 191 | 0.008131 |
|
||
| 7 1 3 1 | 1 4 1 2 | 15 9 | (-) 215 | 0.003310 |
|
||
| 1 1 5 1 | 5 1 1 2 | 21 6 | (+) 146 | 0.002833 |
|
||
| 1 1 5 1 | 5 1 1 2 | 21 6 | (-) 146 | 0.003887 |
|
||
| 1 1 5 1 | 1 2 1 2 | 17 7 | (+) 167 | 0.003712 |
|
||
| 1 1 5 1 | 1 2 1 2 | 17 7 | (-) 167 | -0.005606 |
|
||
| 1 1 5 1 | 2 2 1 2 | 18 7 | (-) 168 | -0.003511 |
|
||
| 1 1 5 1 | 3 2 1 2 | 19 7 | (-) 169 | 0.004451 |
|
||
| 1 1 5 1 | 4 2 1 2 | 20 7 | (+) 170 | 0.002874 |
|
||
| 1 1 5 1 | 3 3 1 2 | 19 8 | (-) 194 | -0.003364 |
|
||
| 2 1 6 1 | 1 1 1 1 | 22 1 | (+) 22 | 0.003681 |
|
||
| 2 1 6 1 | 1 1 1 1 | 22 1 | (-) 22 | -0.006708 |
|
||
| 2 1 6 1 | 1 1 1 2 | 22 6 | (+) 147 | 0.003745 |
|
||
| 3 1 7 1 | 1 1 1 1 | 24 1 | (+) 24 | 0.003681 |
|
||
| 3 1 7 1 | 1 1 1 1 | 24 1 | (-) 24 | -0.006708 |
|
||
| 3 1 7 1 | 2 1 1 2 | 25 6 | (-) 150 | 0.004767 |
|
||
| 3 1 7 1 | 2 2 1 2 | 25 7 | (-) 175 | -0.003014 |
|
||
| 5 2 1 2 | 5 1 1 1 | 5 11 | (-) 255 | 0.010082 |
|
||
| 5 2 1 2 | 6 1 2 1 | 12 11 | (+) 262 | -0.003138 |
|
||
| 6 2 2 2 | 2 1 1 1 | 14 11 | (+) 264 | -0.003138 |
|
||
| 1 2 5 2 | 3 2 1 1 | 19 12 | (-) 294 | -0.002754 |
|
||
| 1 2 5 2 | 4 2 1 1 | 20 12 | (+) 295 | -0.005861 |
|
||
| 1 2 5 2 | 4 2 1 1 | 20 12 | (-) 295 | -0.007716 |
|
||
| 5 3 1 3 | 2 2 1 1 | 2 14 | (-) 327 | 0.005442 |
|
||
| 1 3 5 3 | 4 1 1 1 | 20 13 | (+) 320 | 0.003200 |
|
||
| 1 3 5 3 | 1 2 1 1 | 17 14 | (-) 342 | -0.002754 |
|
||
| 1 3 5 3 | 2 2 1 1 | 18 14 | (+) 343 | -0.005861 |
|
||
| 1 3 5 3 | 2 2 1 1 | 18 14 | (-) 343 | -0.007716 |
|
||
| 6 5 2 5 | 2 3 1 1 | 14 17 | (+) 414 | 0.003923 |
|
||
| 7 5 3 5 | 1 2 1 1 | 15 16 | (-) 390 | -0.003740 |
|
||
| 7 5 3 5 | 2 2 1 1 | 16 16 | (-) 391 | -0.004773 |
|
||
| 7 5 3 5 | 1 3 1 1 | 15 17 | (-) 415 | 0.005069 |
|
||
| 1 5 5 5 | 2 1 1 1 | 18 15 | (+) 368 | 0.003200 |
|
||
| 3 5 7 5 | 2 1 1 1 | 25 15 | (-) 375 | 0.005442 |
|
||
| 3 5 7 5 | 1 2 1 1 | 24 16 | (-) 399 | -0.005162 |
|
||
| 5 6 1 6 | 4 1 2 1 | 10 21 | (+) 510 | -0.002849 |
|
||
| 5 6 1 6 | 4 1 2 1 | 10 21 | (-) 510 | -0.003453 |
|
||
| 5 6 1 6 | 5 1 2 1 | 11 21 | (+) 511 | -0.007677 |
|
||
| 5 6 1 6 | 5 1 2 1 | 11 21 | (-) 511 | -0.009846 |
|
||
| 5 6 1 6 | 6 1 2 1 | 12 21 | (-) 512 | -0.002875 |
|
||
| 5 6 1 6 | 5 2 2 1 | 11 22 | (+) 536 | 0.003765 |
|
||
| 1 6 5 6 | 3 1 1 1 | 19 21 | (-) 519 | -0.007100 |
|
||
| 1 6 5 6 | 2 2 1 1 | 18 22 | (-) 543 | 0.007337 |
|
||
| 5 7 1 7 | 2 1 2 1 | 8 23 | (+) 558 | -0.002849 |
|
||
| 5 7 1 7 | 2 1 2 1 | 8 23 | (-) 558 | -0.003453 |
|
||
| 5 7 1 7 | 3 1 2 1 | 9 23 | (+) 559 | -0.007677 |
|
||
| 5 7 1 7 | 3 1 2 1 | 9 23 | (-) 559 | -0.009846 |
|
||
| 5 7 1 7 | 4 1 2 1 | 10 23 | (-) 560 | -0.002875 |
|
||
| 5 7 1 7 | 3 2 2 1 | 9 24 | (+) 584 | 0.003765 |
|
||
| 7 7 3 7 | 2 2 1 1 | 16 24 | (-) 591 | 0.007337 |
|
||
| 1 7 5 7 | 1 1 1 1 | 17 23 | (-) 567 | -0.007100 |
|
||
| 5 2 2 1 | 4 2 1 2 | 8 4 | (-) 665 | -0.002998 |
|
||
| 5 2 2 1 | 6 2 1 2 | 10 4 | (-) 667 | 0.002998 |
|
||
| 2 2 5 1 | 2 1 1 2 | 13 3 | (-) 651 | -0.007364 |
|
||
| 1 2 6 1 | 3 2 1 2 | 16 4 | (-) 673 | 0.003070 |
|
||
| 4 2 7 1 | 1 2 1 2 | 19 4 | (-) 676 | 0.003070 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 5 | (+) 678 | -0.003655 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 5 | (-) 678 | -0.003485 |
|
||
| 6 1 1 2 | 1 1 2 1 | 3 5 | (-) 679 | 0.008018 |
|
||
| 6 1 1 2 | 1 2 2 1 | 3 6 | (+) 698 | 0.006095 |
|
||
| 6 1 1 2 | 2 5 2 1 | 4 9 | (+) 756 | 0.003192 |
|
||
| 2 1 5 2 | 1 1 1 1 | 12 5 | (-) 688 | -0.003621 |
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.012008 |
|
||
| 1 1 6 2 | 1 1 1 1 | 14 5 | (-) 690 | 0.003193 |
|
||
| 2 6 5 5 | 2 2 1 1 | 13 12 | (+) 822 | 0.005147 |
|
||
| 6 5 1 6 | 2 5 2 1 | 4 17 | (-) 908 | 0.002761 |
|
||
| 2 5 5 6 | 2 1 1 1 | 13 13 | (+) 841 | -0.003510 |
|
||
| 2 5 5 6 | 2 1 1 1 | 13 13 | (-) 841 | 0.003628 |
|
||
| 6 8 1 7 | 2 1 2 1 | 4 19 | (-) 946 | -0.002761 |
|
||
| 8 3 2 1 | 1 2 1 2 | 5 4 | (-) 1023 | 0.002998 |
|
||
| 5 3 3 1 | 4 2 1 2 | 9 4 | (-) 1027 | 0.002998 |
|
||
| 3 3 5 1 | 2 2 1 2 | 13 4 | (-) 1031 | 0.003070 |
|
||
| 4 3 6 1 | 1 1 1 2 | 14 3 | (-) 1013 | -0.007364 |
|
||
| 1 3 7 1 | 3 2 1 2 | 17 4 | (-) 1035 | -0.003070 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 6 | (+) 1058 | -0.003655 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 6 | (-) 1058 | -0.003485 |
|
||
| 7 1 1 3 | 1 1 2 1 | 3 6 | (-) 1059 | 0.008018 |
|
||
| 7 1 1 3 | 1 2 2 1 | 3 7 | (+) 1078 | 0.006095 |
|
||
| 7 1 1 3 | 2 5 2 1 | 4 10 | (+) 1136 | 0.003192 |
|
||
| 3 1 5 3 | 1 1 1 1 | 12 6 | (-) 1068 | -0.003621 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.012008 |
|
||
| 1 1 7 3 | 1 1 1 1 | 15 6 | (-) 1071 | 0.003193 |
|
||
| 4 7 6 5 | 1 2 1 1 | 14 12 | (+) 1184 | 0.005147 |
|
||
| 4 8 6 6 | 1 1 1 1 | 14 13 | (+) 1203 | -0.003510 |
|
||
| 4 8 6 6 | 1 1 1 1 | 14 13 | (-) 1203 | 0.003628 |
|
||
| 7 5 1 7 | 2 1 2 1 | 4 14 | (-) 1212 | -0.002761 |
|
||
| 7 5 1 7 | 2 5 2 1 | 4 18 | (-) 1288 | -0.002761 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9935
|
||
|
||
|
||
Printed all single excitations greater than 0.199526
|
||
|
||
|
||
Printed all double excitations greater than 0.002752
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.332173
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2551537610 6.9430870228
|
||
2 0.6802417694 18.5103201433
|
||
3 1.2145091041 33.0484738575
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.847856051946280
|
||
@@ 6 2 -198.422768043512121
|
||
@@ 6 3 -197.888500708853968
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9431 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 78.1196 %
|
||
|
||
Double Excitation Contribution : 21.8804 %
|
||
|
||
||T1||/||T2|| : 1.8895
|
||
|
||
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 | | 0.880594 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.442051 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
Printed all single excitations greater than 0.176771
|
||
|
||
Printed all double excitations greater than 0.093553
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5103 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 17.8991 %
|
||
|
||
Double Excitation Contribution : 82.1009 %
|
||
|
||
||T1||/||T2|| : 0.4669
|
||
|
||
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 | | -0.412314 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.879919 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9717
|
||
|
||
Printed all single excitations greater than 0.084615
|
||
|
||
Printed all double excitations greater than 0.181219
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.0485 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.2286 %
|
||
|
||
Double Excitation Contribution : 98.7714 %
|
||
|
||
||T1||/||T2|| : 0.1115
|
||
|
||
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 | | 0.088684 |
|
||
| 5 2 | 1 1 | 5 | | -0.049207 |
|
||
| 5 2 | 2 1 | 6 | | -0.023207 |
|
||
| 5 2 | 3 1 | 7 | | -0.029220 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.661071 |
|
||
| 1 1 6 1 | 3 1 1 2 | 16 6 | 586 | 0.725314 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9873
|
||
|
||
Printed all single excitations greater than 0.022169
|
||
|
||
Printed all double excitations greater than 0.198768
|
||
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= 1.214509
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.255670 6.957123
|
||
2 0.683748 18.605737
|
||
3 1.217219 33.122210
|
||
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= 1.217219
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.255658 6.956814
|
||
2 0.683669 18.603571
|
||
3 1.217158 33.120551
|
||
|
||
Converged root to diff. 0.000061 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -197.885851931131128
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9568 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 78.4123 %
|
||
|
||
Double Excitation Contribution : 21.5877 %
|
||
|
||
||T1||/||T2|| : 1.9059
|
||
|
||
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 | | 0.882252 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.438786 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
Printed all single excitations greater than 0.177101
|
||
|
||
Printed all double excitations greater than 0.092925
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6036 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 17.7904 %
|
||
|
||
Double Excitation Contribution : 82.2096 %
|
||
|
||
||T1||/||T2|| : 0.4652
|
||
|
||
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 | | -0.410886 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.880267 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9714
|
||
|
||
Printed all single excitations greater than 0.084357
|
||
|
||
Printed all double excitations greater than 0.181339
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.1206 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.2418 %
|
||
|
||
Double Excitation Contribution : 98.7582 %
|
||
|
||
||T1||/||T2|| : 0.1121
|
||
|
||
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 | | 0.089285 |
|
||
| 5 2 | 1 1 | 5 | | -0.049455 |
|
||
| 5 2 | 2 1 | 6 | | -0.023031 |
|
||
| 5 2 | 3 1 | 7 | | -0.029297 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.661612 |
|
||
| 1 1 6 1 | 3 1 1 2 | 16 6 | 586 | 0.724666 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9873
|
||
|
||
Printed all single excitations greater than 0.022287
|
||
|
||
Printed all double excitations greater than 0.198754
|
||
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= 0.683669
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.257731 7.013204
|
||
2 0.697063 18.968050
|
||
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= 0.697063
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.257682 7.011886
|
||
2 0.696770 18.960066
|
||
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= 0.696770
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.257683 7.011914
|
||
2 0.696776 18.960245
|
||
|
||
Converged root to diff. -0.000007 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -198.406233596590994
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0119 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 79.4836 %
|
||
|
||
Double Excitation Contribution : 20.5164 %
|
||
|
||
||T1||/||T2|| : 1.9683
|
||
|
||
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 | | 0.888291 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.426624 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
Printed all single excitations greater than 0.178307
|
||
|
||
Printed all double excitations greater than 0.090590
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9602 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 17.3527 %
|
||
|
||
Double Excitation Contribution : 82.6473 %
|
||
|
||
||T1||/||T2|| : 0.4582
|
||
|
||
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 | | -0.405119 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.881803 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9704
|
||
|
||
Printed all single excitations greater than 0.083313
|
||
|
||
Printed all double excitations greater than 0.181821
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.257683
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.259121 7.051029
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.259121
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.259116 7.050914
|
||
|
||
Converged root to diff. 0.000004 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -198.843893490766902
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0509 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 80.1609 %
|
||
|
||
Double Excitation Contribution : 19.8391 %
|
||
|
||
||T1||/||T2|| : 2.0101
|
||
|
||
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 | | 0.892087 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.418758 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
Printed all single excitations greater than 0.179065
|
||
|
||
Printed all double excitations greater than 0.089082
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.355310
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2386412748 6.4937594180
|
||
2 0.5910448510 16.0831485261
|
||
3 1.2323394802 33.5336630729
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.864368538093714
|
||
@@ 6 2 -198.511964961921336
|
||
@@ 6 3 -197.870670332728821
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4938 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5598 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1107 % / 4.3295 %
|
||
|
||
||T1||/||T2|| : 4.6392
|
||
|
||
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 | | 0.972860 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.194380 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9921
|
||
|
||
|
||
Printed all single excitations greater than 0.195509
|
||
|
||
|
||
Printed all double excitations greater than 0.042143
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0831 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 34.1632 %
|
||
|
||
Double Excitation Contribution (+/-): 1.0650 % / 64.7718 %
|
||
|
||
||T1||/||T2|| : 0.7204
|
||
|
||
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 | | 0.143996 |
|
||
| 5 2 | 1 1 | 5 | | -0.560604 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.784482 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
|
||
Printed all single excitations greater than 0.116899
|
||
|
||
|
||
Printed all double excitations greater than 0.162280
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.5337 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.0981 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6853 % / 95.2166 %
|
||
|
||
||T1||/||T2|| : 0.2067
|
||
|
||
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 | | -0.044998 |
|
||
| 1 6 | 2 1 | 15 | | 0.160992 |
|
||
| 5 2 | 1 1 | 5 | | -0.050264 |
|
||
| 5 2 | 2 1 | 6 | | -0.065908 |
|
||
| 5 2 | 3 1 | 7 | | -0.061713 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.576733 |
|
||
| 1 1 6 1 | 3 1 1 2 | 16 6 | (-) 586 | -0.770496 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
|
||
Printed all single excitations greater than 0.040487
|
||
|
||
|
||
Printed all double excitations greater than 0.195859
|
||
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= 1.232339
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.238989 6.503218
|
||
2 0.595165 16.195265
|
||
3 1.235318 33.614701
|
||
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= 1.235318
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.238985 6.503110
|
||
2 0.595071 16.192710
|
||
3 1.235251 33.612889
|
||
|
||
Converged root to diff. 0.000067 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -197.867758836853653
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5031 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6451 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1108 % / 4.2441 %
|
||
|
||
||T1||/||T2|| : 4.6865
|
||
|
||
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 | | 0.973302 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.192212 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9921
|
||
|
||
|
||
Printed all single excitations greater than 0.195597
|
||
|
||
|
||
Printed all double excitations greater than 0.041737
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1927 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 34.0134 %
|
||
|
||
Double Excitation Contribution (+/-): 1.0710 % / 64.9156 %
|
||
|
||
||T1||/||T2|| : 0.7180
|
||
|
||
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 | | 0.144803 |
|
||
| 5 2 | 1 1 | 5 | | -0.558931 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.785107 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9746
|
||
|
||
|
||
Printed all single excitations greater than 0.116642
|
||
|
||
|
||
Printed all double excitations greater than 0.162464
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.6129 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.1555 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6898 % / 95.1546 %
|
||
|
||
||T1||/||T2|| : 0.2082
|
||
|
||
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 | | -0.045109 |
|
||
| 1 6 | 2 1 | 15 | | 0.162826 |
|
||
| 5 2 | 1 1 | 5 | | -0.050454 |
|
||
| 5 2 | 2 1 | 6 | | -0.065427 |
|
||
| 5 2 | 3 1 | 7 | | -0.061714 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.579278 |
|
||
| 1 1 6 1 | 3 1 1 2 | 16 6 | (-) 586 | -0.768063 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9822
|
||
|
||
|
||
Printed all single excitations greater than 0.040770
|
||
|
||
|
||
Printed all double excitations greater than 0.195800
|
||
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= 0.595071
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.240591 6.546826
|
||
2 0.612550 16.668340
|
||
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= 0.612550
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.240553 6.545787
|
||
2 0.612145 16.657309
|
||
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= 0.612145
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.240554 6.545800
|
||
2 0.612154 16.657560
|
||
|
||
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 -198.490855739332801
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5458 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9780 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1116 % / 3.9104 %
|
||
|
||
||T1||/||T2|| : 4.8850
|
||
|
||
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 | | 0.975020 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.183506 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9921
|
||
|
||
|
||
Printed all single excitations greater than 0.195937
|
||
|
||
|
||
Printed all double excitations greater than 0.040110
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6576 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 33.3027 %
|
||
|
||
Double Excitation Contribution (+/-): 1.0946 % / 65.6027 %
|
||
|
||
||T1||/||T2|| : 0.7066
|
||
|
||
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 | | 0.148182 |
|
||
| 5 2 | 1 1 | 5 | | -0.551117 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.788307 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9732
|
||
|
||
|
||
Printed all single excitations greater than 0.115417
|
||
|
||
|
||
Printed all double excitations greater than 0.163337
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.240554
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.241355 6.567591
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.241355
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.241355 6.567601
|
||
|
||
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 -198.861654921312265
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5676 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1193 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1120 % / 3.7687 %
|
||
|
||
||T1||/||T2|| : 4.9768
|
||
|
||
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 | | 0.975749 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.179685 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9922
|
||
|
||
|
||
Printed all single excitations greater than 0.196081
|
||
|
||
|
||
Printed all double excitations greater than 0.039399
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.332173
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2551537610 6.9430870228
|
||
2 0.6802417694 18.5103201433
|
||
3 1.2145091041 33.0484738575
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.847856051946280
|
||
@@ 7 2 -198.422768043512121
|
||
@@ 7 3 -197.888500708853968
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9431 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 78.1196 %
|
||
|
||
Double Excitation Contribution : 21.8804 %
|
||
|
||
||T1||/||T2|| : 1.8895
|
||
|
||
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 | | 0.880594 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.442051 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
Printed all single excitations greater than 0.176771
|
||
|
||
Printed all double excitations greater than 0.093553
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5103 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 17.8991 %
|
||
|
||
Double Excitation Contribution : 82.1009 %
|
||
|
||
||T1||/||T2|| : 0.4669
|
||
|
||
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 | | -0.412314 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.879919 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9717
|
||
|
||
Printed all single excitations greater than 0.084615
|
||
|
||
Printed all double excitations greater than 0.181219
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.0485 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.2286 %
|
||
|
||
Double Excitation Contribution : 98.7714 %
|
||
|
||
||T1||/||T2|| : 0.1115
|
||
|
||
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 | | 0.088684 |
|
||
| 5 3 | 1 1 | 6 | | -0.049207 |
|
||
| 5 3 | 2 1 | 7 | | -0.023207 |
|
||
| 5 3 | 3 1 | 8 | | -0.029220 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.661071 |
|
||
| 7 1 1 1 | 2 3 1 2 | 2 8 | 819 | 0.725314 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9873
|
||
|
||
Printed all single excitations greater than 0.022169
|
||
|
||
Printed all double excitations greater than 0.198768
|
||
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= 1.214509
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.255670 6.957123
|
||
2 0.683748 18.605737
|
||
3 1.217219 33.122210
|
||
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= 1.217219
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.255658 6.956814
|
||
2 0.683669 18.603571
|
||
3 1.217158 33.120551
|
||
|
||
Converged root to diff. 0.000061 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -197.885851931131128
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9568 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 78.4123 %
|
||
|
||
Double Excitation Contribution : 21.5877 %
|
||
|
||
||T1||/||T2|| : 1.9059
|
||
|
||
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 | | 0.882252 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.438786 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
Printed all single excitations greater than 0.177101
|
||
|
||
Printed all double excitations greater than 0.092925
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6036 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 17.7904 %
|
||
|
||
Double Excitation Contribution : 82.2096 %
|
||
|
||
||T1||/||T2|| : 0.4652
|
||
|
||
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 | | -0.410886 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.880267 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9714
|
||
|
||
Printed all single excitations greater than 0.084357
|
||
|
||
Printed all double excitations greater than 0.181339
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.1206 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.2418 %
|
||
|
||
Double Excitation Contribution : 98.7582 %
|
||
|
||
||T1||/||T2|| : 0.1121
|
||
|
||
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 | | 0.089285 |
|
||
| 5 3 | 1 1 | 6 | | -0.049455 |
|
||
| 5 3 | 2 1 | 7 | | -0.023031 |
|
||
| 5 3 | 3 1 | 8 | | -0.029297 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.661612 |
|
||
| 7 1 1 1 | 2 3 1 2 | 2 8 | 819 | 0.724666 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9873
|
||
|
||
Printed all single excitations greater than 0.022287
|
||
|
||
Printed all double excitations greater than 0.198754
|
||
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= 0.683669
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.257731 7.013204
|
||
2 0.697063 18.968050
|
||
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= 0.697063
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.257682 7.011886
|
||
2 0.696770 18.960066
|
||
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= 0.696770
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.257683 7.011914
|
||
2 0.696776 18.960245
|
||
|
||
Converged root to diff. -0.000007 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -198.406233596590994
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0119 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 79.4836 %
|
||
|
||
Double Excitation Contribution : 20.5164 %
|
||
|
||
||T1||/||T2|| : 1.9683
|
||
|
||
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 | | 0.888291 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.426624 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
Printed all single excitations greater than 0.178307
|
||
|
||
Printed all double excitations greater than 0.090590
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9602 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 17.3527 %
|
||
|
||
Double Excitation Contribution : 82.6473 %
|
||
|
||
||T1||/||T2|| : 0.4582
|
||
|
||
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 | | -0.405119 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.881803 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9704
|
||
|
||
Printed all single excitations greater than 0.083313
|
||
|
||
Printed all double excitations greater than 0.181821
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.257683
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.259121 7.051029
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.259121
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.259116 7.050914
|
||
|
||
Converged root to diff. 0.000004 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -198.843893490766902
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0509 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 80.1609 %
|
||
|
||
Double Excitation Contribution : 19.8391 %
|
||
|
||
||T1||/||T2|| : 2.0101
|
||
|
||
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 | | 0.892087 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.418758 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
Printed all single excitations greater than 0.179065
|
||
|
||
Printed all double excitations greater than 0.089082
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.355310
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2386412748 6.4937594180
|
||
2 0.5910448510 16.0831485261
|
||
3 1.2323394802 33.5336630729
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.864368538093714
|
||
@@ 7 2 -198.511964961921336
|
||
@@ 7 3 -197.870670332728821
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4938 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5598 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1107 % / 4.3295 %
|
||
|
||
||T1||/||T2|| : 4.6392
|
||
|
||
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 | | 0.972860 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.194380 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9921
|
||
|
||
|
||
Printed all single excitations greater than 0.195509
|
||
|
||
|
||
Printed all double excitations greater than 0.042143
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0831 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 34.1632 %
|
||
|
||
Double Excitation Contribution (+/-): 1.0650 % / 64.7718 %
|
||
|
||
||T1||/||T2|| : 0.7204
|
||
|
||
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 | | 0.143996 |
|
||
| 5 3 | 1 1 | 6 | | -0.560604 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.784482 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
|
||
Printed all single excitations greater than 0.116899
|
||
|
||
|
||
Printed all double excitations greater than 0.162280
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.5337 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.0981 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6853 % / 95.2166 %
|
||
|
||
||T1||/||T2|| : 0.2067
|
||
|
||
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 | | -0.044998 |
|
||
| 1 7 | 2 1 | 16 | | 0.160992 |
|
||
| 5 3 | 1 1 | 6 | | -0.050264 |
|
||
| 5 3 | 2 1 | 7 | | -0.065908 |
|
||
| 5 3 | 3 1 | 8 | | -0.061713 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.576733 |
|
||
| 7 1 1 1 | 2 3 1 2 | 2 8 | (-) 819 | -0.770496 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
|
||
Printed all single excitations greater than 0.040487
|
||
|
||
|
||
Printed all double excitations greater than 0.195859
|
||
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= 1.232339
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.238989 6.503218
|
||
2 0.595165 16.195265
|
||
3 1.235318 33.614701
|
||
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= 1.235318
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.238985 6.503110
|
||
2 0.595071 16.192710
|
||
3 1.235251 33.612889
|
||
|
||
Converged root to diff. 0.000067 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -197.867758836853653
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5031 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6451 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1108 % / 4.2441 %
|
||
|
||
||T1||/||T2|| : 4.6865
|
||
|
||
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 | | 0.973302 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.192212 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9921
|
||
|
||
|
||
Printed all single excitations greater than 0.195597
|
||
|
||
|
||
Printed all double excitations greater than 0.041737
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1927 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 34.0134 %
|
||
|
||
Double Excitation Contribution (+/-): 1.0710 % / 64.9156 %
|
||
|
||
||T1||/||T2|| : 0.7180
|
||
|
||
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 | | 0.144803 |
|
||
| 5 3 | 1 1 | 6 | | -0.558931 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.785107 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9746
|
||
|
||
|
||
Printed all single excitations greater than 0.116642
|
||
|
||
|
||
Printed all double excitations greater than 0.162464
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.6129 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.1555 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6898 % / 95.1546 %
|
||
|
||
||T1||/||T2|| : 0.2082
|
||
|
||
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 | | -0.045109 |
|
||
| 1 7 | 2 1 | 16 | | 0.162826 |
|
||
| 5 3 | 1 1 | 6 | | -0.050454 |
|
||
| 5 3 | 2 1 | 7 | | -0.065427 |
|
||
| 5 3 | 3 1 | 8 | | -0.061714 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.579278 |
|
||
| 7 1 1 1 | 2 3 1 2 | 2 8 | (-) 819 | -0.768063 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9822
|
||
|
||
|
||
Printed all single excitations greater than 0.040770
|
||
|
||
|
||
Printed all double excitations greater than 0.195800
|
||
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= 0.595071
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.240591 6.546826
|
||
2 0.612550 16.668340
|
||
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= 0.612550
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.240553 6.545787
|
||
2 0.612145 16.657309
|
||
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= 0.612145
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.240554 6.545800
|
||
2 0.612154 16.657560
|
||
|
||
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 -198.490855739332801
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5458 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9780 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1116 % / 3.9104 %
|
||
|
||
||T1||/||T2|| : 4.8850
|
||
|
||
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 | | 0.975020 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.183506 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9921
|
||
|
||
|
||
Printed all single excitations greater than 0.195937
|
||
|
||
|
||
Printed all double excitations greater than 0.040110
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6576 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 33.3027 %
|
||
|
||
Double Excitation Contribution (+/-): 1.0946 % / 65.6027 %
|
||
|
||
||T1||/||T2|| : 0.7066
|
||
|
||
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 | | 0.148182 |
|
||
| 5 3 | 1 1 | 6 | | -0.551117 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.788307 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9732
|
||
|
||
|
||
Printed all single excitations greater than 0.115417
|
||
|
||
|
||
Printed all double excitations greater than 0.163337
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.240554
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.241355 6.567591
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.241355
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.241355 6.567601
|
||
|
||
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 -198.861654921312265
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5676 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1193 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1120 % / 3.7687 %
|
||
|
||
||T1||/||T2|| : 4.9768
|
||
|
||
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 | | 0.975749 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.179685 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9922
|
||
|
||
|
||
Printed all single excitations greater than 0.196081
|
||
|
||
|
||
Printed all double excitations greater than 0.039399
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.394723
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3581509997 9.7457844581
|
||
2 0.6921409877 18.8341143427
|
||
3 1.3918147612 37.8732062164
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.744858813227012
|
||
@@ 8 2 -198.410868825270342
|
||
@@ 8 3 -197.711195051721234
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7458 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0298 %
|
||
|
||
Double Excitation Contribution : 99.9702 %
|
||
|
||
||T1||/||T2|| : 0.0173
|
||
|
||
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 | | -0.008812 |
|
||
| 2 7 | 2 1 | 11 | | -0.003571 |
|
||
| 3 6 | 1 1 | 8 | | 0.008812 |
|
||
| 3 6 | 2 1 | 9 | | 0.003571 |
|
||
| 6 3 | 1 1 | 5 | | 0.006807 |
|
||
| 6 3 | 2 1 | 6 | | 0.003503 |
|
||
| 7 2 | 1 1 | 3 | | -0.006807 |
|
||
| 7 2 | 2 1 | 4 | | -0.003503 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.702859 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.702859 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9941
|
||
|
||
Printed all single excitations greater than 0.003453
|
||
|
||
Printed all double excitations greater than 0.199970
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8341 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 7 | 1 1 | 10 | | -0.013000 |
|
||
| 3 6 | 1 1 | 8 | | -0.013000 |
|
||
| 6 3 | 1 1 | 5 | | -0.009773 |
|
||
| 7 2 | 1 1 | 3 | | -0.009773 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.697734 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.697734 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
Printed all single excitations greater than 0.004923
|
||
|
||
Printed all double excitations greater than 0.199939
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.8732 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3468 %
|
||
|
||
Double Excitation Contribution : 4.6532 %
|
||
|
||
||T1||/||T2|| : 4.5267
|
||
|
||
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 | | -0.681703 |
|
||
| 3 6 | 1 1 | 8 | | 0.681716 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.054271 |
|
||
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.104592 |
|
||
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.104590 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.054272 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
Printed all single excitations greater than 0.195291
|
||
|
||
Printed all double excitations greater than 0.043142
|
||
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= 1.391815
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.358223 9.747739
|
||
2 0.692378 18.840565
|
||
3 1.391815 37.873217
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -197.711194673034441
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7477 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0298 %
|
||
|
||
Double Excitation Contribution : 99.9702 %
|
||
|
||
||T1||/||T2|| : 0.0173
|
||
|
||
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 | | -0.008814 |
|
||
| 2 7 | 2 1 | 11 | | -0.003571 |
|
||
| 3 6 | 1 1 | 8 | | 0.008814 |
|
||
| 3 6 | 2 1 | 9 | | 0.003571 |
|
||
| 6 3 | 1 1 | 5 | | 0.006806 |
|
||
| 6 3 | 2 1 | 6 | | 0.003503 |
|
||
| 7 2 | 1 1 | 3 | | -0.006806 |
|
||
| 7 2 | 2 1 | 4 | | -0.003503 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.702859 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.702859 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9941
|
||
|
||
Printed all single excitations greater than 0.003453
|
||
|
||
Printed all double excitations greater than 0.199970
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8406 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 7 | 1 1 | 10 | | -0.012999 |
|
||
| 3 6 | 1 1 | 8 | | -0.012999 |
|
||
| 6 3 | 1 1 | 5 | | -0.009779 |
|
||
| 7 2 | 1 1 | 3 | | -0.009779 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.697727 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.697727 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
Printed all single excitations greater than 0.004924
|
||
|
||
Printed all double excitations greater than 0.199939
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.8732 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3478 %
|
||
|
||
Double Excitation Contribution : 4.6522 %
|
||
|
||
||T1||/||T2|| : 4.5272
|
||
|
||
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 | | -0.681709 |
|
||
| 3 6 | 1 1 | 8 | | 0.681722 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.054261 |
|
||
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.104581 |
|
||
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.104579 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.054262 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
Printed all single excitations greater than 0.195292
|
||
|
||
Printed all double excitations greater than 0.043138
|
||
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= 0.692378
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.373181 10.154770
|
||
2 0.737490 20.068117
|
||
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= 0.737490
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.372335 10.131764
|
||
2 0.735144 20.004285
|
||
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= 0.735144
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.372380 10.132970
|
||
2 0.735268 20.007658
|
||
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= 0.735268
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.372377 10.132907
|
||
2 0.735261 20.007480
|
||
|
||
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 -198.367748419648336
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1329 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0313 %
|
||
|
||
Double Excitation Contribution : 99.9687 %
|
||
|
||
||T1||/||T2|| : 0.0177
|
||
|
||
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 | | -0.009137 |
|
||
| 2 7 | 2 1 | 11 | | -0.003575 |
|
||
| 3 6 | 1 1 | 8 | | 0.009137 |
|
||
| 3 6 | 2 1 | 9 | | 0.003575 |
|
||
| 6 3 | 1 1 | 5 | | 0.006926 |
|
||
| 7 2 | 1 1 | 3 | | -0.006926 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.702874 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.702874 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9942
|
||
|
||
Printed all single excitations greater than 0.003539
|
||
|
||
Printed all double excitations greater than 0.199969
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0075 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0767 %
|
||
|
||
Double Excitation Contribution : 99.9233 %
|
||
|
||
||T1||/||T2|| : 0.0277
|
||
|
||
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 | | -0.015081 |
|
||
| 3 6 | 1 1 | 8 | | -0.015081 |
|
||
| 6 3 | 1 1 | 5 | | -0.010785 |
|
||
| 7 2 | 1 1 | 3 | | -0.010785 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.696117 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.696117 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9848
|
||
|
||
Printed all single excitations greater than 0.005538
|
||
|
||
Printed all double excitations greater than 0.199923
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.372377
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.378795 10.307541
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.378795
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.378689 10.304641
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.378689
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.378690 10.304689
|
||
|
||
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 -198.724319430567789
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3047 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0319 %
|
||
|
||
Double Excitation Contribution : 99.9681 %
|
||
|
||
||T1||/||T2|| : 0.0179
|
||
|
||
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 | | -0.009255 |
|
||
| 2 7 | 2 1 | 11 | | -0.003579 |
|
||
| 3 6 | 1 1 | 8 | | 0.009255 |
|
||
| 3 6 | 2 1 | 9 | | 0.003579 |
|
||
| 6 3 | 1 1 | 5 | | 0.006981 |
|
||
| 7 2 | 1 1 | 3 | | -0.006981 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.702879 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.702879 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9942
|
||
|
||
Printed all single excitations greater than 0.003572
|
||
|
||
Printed all double excitations greater than 0.199968
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.351853
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3625075413 9.8643319855
|
||
2 0.5995449979 16.3144492903
|
||
3 1.3485857191 36.6968841437
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.740502271622773
|
||
@@ 8 2 -198.503464814982436
|
||
@@ 8 3 -197.754424093785616
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8643 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1198 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0456 % / 99.8346 %
|
||
|
||
||T1||/||T2|| : 0.0346
|
||
|
||
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 | | 0.017664 |
|
||
| 2 7 | 2 1 | 11 | | 0.007283 |
|
||
| 3 6 | 1 1 | 8 | | 0.017664 |
|
||
| 3 6 | 2 1 | 9 | | 0.007283 |
|
||
| 6 3 | 1 1 | 5 | | -0.013571 |
|
||
| 6 3 | 2 1 | 6 | | -0.007047 |
|
||
| 7 2 | 1 1 | 3 | | -0.013571 |
|
||
| 7 2 | 2 1 | 4 | | -0.007047 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.702387 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.702387 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9939
|
||
|
||
|
||
Printed all single excitations greater than 0.006922
|
||
|
||
|
||
Printed all double excitations greater than 0.199880
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3144 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1987 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0679 % / 99.7333 %
|
||
|
||
||T1||/||T2|| : 0.0446
|
||
|
||
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 | | 0.022991 |
|
||
| 2 7 | 2 1 | 11 | | 0.009144 |
|
||
| 3 6 | 1 1 | 8 | | -0.022991 |
|
||
| 3 6 | 2 1 | 9 | | -0.009144 |
|
||
| 6 3 | 1 1 | 5 | | 0.017917 |
|
||
| 7 2 | 1 1 | 3 | | -0.017917 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.697285 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.697285 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9871
|
||
|
||
|
||
Printed all single excitations greater than 0.008916
|
||
|
||
|
||
Printed all double excitations greater than 0.199801
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.6969 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5569 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3966 % / 1.0466 %
|
||
|
||
||T1||/||T2|| : 8.2640
|
||
|
||
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 | | 0.682376 |
|
||
| 3 6 | 1 1 | 8 | | 0.682376 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.048352 |
|
||
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.048352 |
|
||
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.034577 |
|
||
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.034577 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9687
|
||
|
||
|
||
Printed all single excitations greater than 0.198552
|
||
|
||
|
||
Printed all double excitations greater than 0.024026
|
||
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= 1.348586
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.362586 9.866462
|
||
2 0.599816 16.321816
|
||
3 1.348579 36.696712
|
||
|
||
Converged root to diff. 0.000006 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -197.754430426020065
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8665 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1198 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0456 % / 99.8346 %
|
||
|
||
||T1||/||T2|| : 0.0346
|
||
|
||
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 | | 0.017667 |
|
||
| 2 7 | 2 1 | 11 | | 0.007283 |
|
||
| 3 6 | 1 1 | 8 | | 0.017667 |
|
||
| 3 6 | 2 1 | 9 | | 0.007283 |
|
||
| 6 3 | 1 1 | 5 | | -0.013570 |
|
||
| 6 3 | 2 1 | 6 | | -0.007047 |
|
||
| 7 2 | 1 1 | 3 | | -0.013570 |
|
||
| 7 2 | 2 1 | 4 | | -0.007047 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.702387 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.702387 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9939
|
||
|
||
|
||
Printed all single excitations greater than 0.006922
|
||
|
||
|
||
Printed all double excitations greater than 0.199880
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3218 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1989 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0679 % / 99.7332 %
|
||
|
||
||T1||/||T2|| : 0.0446
|
||
|
||
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 | | 0.023002 |
|
||
| 2 7 | 2 1 | 11 | | 0.009146 |
|
||
| 3 6 | 1 1 | 8 | | -0.023002 |
|
||
| 3 6 | 2 1 | 9 | | -0.009146 |
|
||
| 6 3 | 1 1 | 5 | | 0.017926 |
|
||
| 7 2 | 1 1 | 3 | | -0.017926 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.697276 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.697276 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
|
||
Printed all single excitations greater than 0.008920
|
||
|
||
|
||
Printed all double excitations greater than 0.199801
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.6967 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5568 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3966 % / 1.0466 %
|
||
|
||
||T1||/||T2|| : 8.2639
|
||
|
||
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 | | 0.682376 |
|
||
| 3 6 | 1 1 | 8 | | 0.682376 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.048352 |
|
||
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.048352 |
|
||
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.034577 |
|
||
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.034577 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9687
|
||
|
||
|
||
Printed all single excitations greater than 0.198552
|
||
|
||
|
||
Printed all double excitations greater than 0.024026
|
||
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= 0.599816
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.378043 10.287067
|
||
2 0.648321 17.641718
|
||
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= 0.648321
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.377170 10.263311
|
||
2 0.645820 17.573647
|
||
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= 0.645820
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.377215 10.264544
|
||
2 0.645950 17.577203
|
||
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= 0.645950
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.377213 10.264479
|
||
2 0.645944 17.577017
|
||
|
||
Converged root to diff. 0.000007 for root 2 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -198.457066291530651
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2645 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1258 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0449 % / 99.8292 %
|
||
|
||
||T1||/||T2|| : 0.0355
|
||
|
||
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 | | 0.018307 |
|
||
| 2 7 | 2 1 | 11 | | 0.007297 |
|
||
| 3 6 | 1 1 | 8 | | 0.018307 |
|
||
| 3 6 | 2 1 | 9 | | 0.007297 |
|
||
| 6 3 | 1 1 | 5 | | -0.013819 |
|
||
| 7 2 | 1 1 | 3 | | -0.013819 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.702390 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.702390 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9939
|
||
|
||
|
||
Printed all single excitations greater than 0.007095
|
||
|
||
|
||
Printed all double excitations greater than 0.199874
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5770 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2550 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0681 % / 99.6770 %
|
||
|
||
||T1||/||T2|| : 0.0506
|
||
|
||
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 | | 0.026994 |
|
||
| 3 6 | 1 1 | 8 | | -0.026994 |
|
||
| 6 3 | 1 1 | 5 | | 0.019927 |
|
||
| 7 2 | 1 1 | 3 | | -0.019927 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.695424 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.695424 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
|
||
Printed all single excitations greater than 0.010099
|
||
|
||
|
||
Printed all double excitations greater than 0.199745
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.377213
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.381857 10.390863
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.381857
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.381781 10.388781
|
||
|
||
Converged root to diff. 0.000077 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -198.721229129886439
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3888 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1276 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0448 % / 99.8277 %
|
||
|
||
||T1||/||T2|| : 0.0357
|
||
|
||
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 | | 0.018472 |
|
||
| 2 7 | 2 1 | 11 | | 0.007305 |
|
||
| 3 6 | 1 1 | 8 | | 0.018472 |
|
||
| 3 6 | 2 1 | 9 | | 0.007305 |
|
||
| 6 3 | 1 1 | 5 | | -0.013903 |
|
||
| 7 2 | 1 1 | 3 | | -0.013903 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.702390 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.702390 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9939
|
||
|
||
|
||
Printed all single excitations greater than 0.007143
|
||
|
||
|
||
Printed all double excitations greater than 0.199872
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -198.6844880677
|
||
Total MP2 energy: -199.0850831203
|
||
Total CC2 energy: -199.0907953675
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 1.0045626 | 27.33554 | 220475.995 | 91.12 |
|
||
| ^1Ag | 2 | 1.4946513 | 40.67153 | 328038.031 | 6.76 |
|
||
| ^1Ag | 3 | 1.4968891 | 40.73242 | 328529.180 | 10.16 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.9079108 | 24.70551 | 199263.378 | 98.91 |
|
||
| ^3Ag | 2 | 1.3767726 | 37.46389 | 302166.663 | 99.61 |
|
||
| ^3Ag | 3 | 1.4553213 | 39.60131 | 319406.098 | 99.22 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.1697141 | 4.61816 | 37247.948 | 95.79 |
|
||
| ^1B3u | 2 | 1.4089008 | 38.33814 | 309217.986 | 93.57 |
|
||
| ^1B3u | 3 | 1.6101750 | 43.81509 | 353392.567 | 96.17 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.1206367 | 3.28269 | 26476.691 | 98.89 |
|
||
| ^3B3u | 2 | 1.3787713 | 37.51827 | 302605.315 | 98.02 |
|
||
| ^3B3u | 3 | 1.5880754 | 43.21373 | 348542.253 | 98.98 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.1697141 | 4.61816 | 37247.948 | 95.79 |
|
||
| ^1B2u | 2 | 1.4089008 | 38.33814 | 309217.986 | 93.57 |
|
||
| ^1B2u | 3 | 1.6101750 | 43.81509 | 353392.567 | 96.17 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.1206367 | 3.28269 | 26476.691 | 98.89 |
|
||
| ^3B2u | 2 | 1.3787713 | 37.51827 | 302605.315 | 98.02 |
|
||
| ^3B2u | 3 | 1.5880754 | 43.21373 | 348542.253 | 98.98 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 1.4946513 | 40.67153 | 328038.030 | 3.50 |
|
||
| ^1B1g | 2 | 1.5043991 | 40.93678 | 330177.440 | 95.83 |
|
||
| ^1B1g | 3 | 1.5133525 | 41.18042 | 332142.473 | 94.04 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 1.4553235 | 39.60137 | 319406.581 | 99.22 |
|
||
| ^3B1g | 2 | 1.4938579 | 40.64994 | 327863.916 | 31.41 |
|
||
| ^3B1g | 3 | 1.5048894 | 40.95012 | 330285.043 | 96.26 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.5906389 | 16.07210 | 129630.253 | 97.14 |
|
||
| ^1B1u | 2 | 1.2198602 | 33.19408 | 267728.356 | 88.81 |
|
||
| ^1B1u | 3 | 1.3887336 | 37.78936 | 304791.791 | 95.34 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.2497315 | 6.79554 | 54809.734 | 99.61 |
|
||
| ^3B1u | 2 | 1.1261588 | 30.64434 | 247163.283 | 98.87 |
|
||
| ^3B1u | 3 | 1.2880813 | 35.05048 | 282701.172 | 98.95 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.2934147 | 7.98422 | 64397.087 | 94.38 |
|
||
| ^1B2g | 2 | 1.5102204 | 41.09519 | 331455.073 | 67.87 |
|
||
| ^1B2g | 3 | 1.5562714 | 42.34830 | 341562.086 | 72.92 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.2568571 | 6.98944 | 56373.610 | 98.69 |
|
||
| ^3B2g | 2 | 1.4713033 | 40.03620 | 322913.753 | 95.61 |
|
||
| ^3B2g | 3 | 1.5336634 | 41.73310 | 336600.214 | 73.93 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.2934147 | 7.98422 | 64397.087 | 94.38 |
|
||
| ^1B3g | 2 | 1.5102204 | 41.09519 | 331455.073 | 67.87 |
|
||
| ^1B3g | 3 | 1.5562714 | 42.34830 | 341562.086 | 72.92 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.2568571 | 6.98944 | 56373.610 | 98.69 |
|
||
| ^3B3g | 2 | 1.4713033 | 40.03620 | 322913.753 | 95.61 |
|
||
| ^3B3g | 3 | 1.5336634 | 41.73310 | 336600.214 | 73.93 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 1.3815892 | 37.59496 | 303223.784 | 95.64 |
|
||
| ^1Au | 2 | 1.3887339 | 37.78937 | 304791.856 | 95.34 |
|
||
| ^1Au | 3 | 1.6337450 | 44.45646 | 358565.581 | 3.07 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 1.3440476 | 36.57340 | 294984.347 | 98.52 |
|
||
| ^3Au | 2 | 1.3819780 | 37.60553 | 303309.105 | 98.11 |
|
||
| ^3Au | 3 | 1.6320786 | 44.41112 | 358199.841 | 24.02 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -198.0862328086
|
||
2 ^1Ag -197.5961441096
|
||
3 ^1Ag -197.5939062712
|
||
1 ^3Ag -198.1828846037
|
||
2 ^3Ag -197.7140227369
|
||
3 ^3Ag -197.6354740915
|
||
1 ^1B3u -198.9210812257
|
||
2 ^1B3u -197.6818945456
|
||
3 ^1B3u -197.4806203426
|
||
1 ^3B3u -198.9701586868
|
||
2 ^3B3u -197.7120240910
|
||
3 ^3B3u -197.5027199967
|
||
1 ^1B2u -198.9210812257
|
||
2 ^1B2u -197.6818945456
|
||
3 ^1B2u -197.4806203426
|
||
1 ^3B2u -198.9701586868
|
||
2 ^3B2u -197.7120240910
|
||
3 ^3B2u -197.5027199967
|
||
1 ^1B1g -197.5961441132
|
||
2 ^1B1g -197.5863962440
|
||
3 ^1B1g -197.5774428949
|
||
1 ^3B1g -197.6354718883
|
||
2 ^3B1g -197.5969374370
|
||
3 ^3B1g -197.5859059676
|
||
1 ^1B1u -198.5001564696
|
||
2 ^1B1u -197.8709352116
|
||
3 ^1B1u -197.7020617713
|
||
1 ^3B1u -198.8410638400
|
||
2 ^3B1u -197.9646365782
|
||
3 ^3B1u -197.8027140375
|
||
1 ^1B2g -198.7973806466
|
||
2 ^1B2g -197.5805749204
|
||
3 ^1B2g -197.5345239797
|
||
1 ^3B2g -198.8339382982
|
||
2 ^3B2g -197.6194920367
|
||
3 ^3B2g -197.5571319320
|
||
1 ^1B3g -198.7973806466
|
||
2 ^1B3g -197.5805749204
|
||
3 ^1B3g -197.5345239797
|
||
1 ^3B3g -198.8339382982
|
||
2 ^3B3g -197.6194920367
|
||
3 ^3B3g -197.5571319320
|
||
1 ^1Au -197.7092061384
|
||
2 ^1Au -197.7020614774
|
||
3 ^1Au -197.4570503538
|
||
1 ^3Au -197.7467477780
|
||
2 ^3Au -197.7088173857
|
||
3 ^3Au -197.4587167911
|
||
|
||
|
||
Total SCF energy: -198.6844880677
|
||
Total RSTAR energy: -199.0907953675
|
||
Total CCSD energy: -199.0934197696
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.4409437 | 11.99869 | 96775.964 | 0.07 |
|
||
| ^1Ag | 2 | 0.4475116 | 12.17741 | 98217.446 | 0.32 |
|
||
| ^1Ag | 3 | 0.8655741 | 23.55347 | 189971.563 | 49.13 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.8989353 | 24.46127 | 197293.493 | 98.44 |
|
||
| ^3Ag | 2 | 1.3670620 | 37.19965 | 300035.420 | 99.32 |
|
||
| ^3Ag | 3 | 1.4488022 | 39.42391 | 317975.333 | 99.14 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.1638653 | 4.45900 | 35964.286 | 92.72 |
|
||
| ^1B3u | 2 | 0.8995657 | 24.47843 | 197431.852 | 6.10 |
|
||
| ^1B3u | 3 | 1.3390513 | 36.43744 | 293887.777 | 2.05 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.1177865 | 3.20513 | 25851.139 | 98.48 |
|
||
| ^3B3u | 2 | 0.8413319 | 22.89380 | 184650.997 | 13.63 |
|
||
| ^3B3u | 3 | 1.2647309 | 34.41508 | 277576.353 | 4.04 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.1638653 | 4.45900 | 35964.286 | 92.72 |
|
||
| ^1B2u | 2 | 0.8995657 | 24.47843 | 197431.852 | 6.10 |
|
||
| ^1B2u | 3 | 1.3390513 | 36.43744 | 293887.777 | 2.05 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.1177865 | 3.20513 | 25851.139 | 98.48 |
|
||
| ^3B2u | 2 | 0.8413319 | 22.89380 | 184650.997 | 13.63 |
|
||
| ^3B2u | 3 | 1.2647309 | 34.41508 | 277576.353 | 4.04 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.4409432 | 11.99867 | 96775.847 | 0.04 |
|
||
| ^1B1g | 2 | 0.9733514 | 26.48624 | 213625.942 | 0.19 |
|
||
| ^1B1g | 3 | 1.5068019 | 41.00217 | 330704.785 | 96.87 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.4293714 | 11.68379 | 94236.119 | 0.15 |
|
||
| ^3B1g | 2 | 0.8928012 | 24.29436 | 195947.203 | 0.64 |
|
||
| ^3B1g | 3 | 1.4488022 | 39.42391 | 317975.334 | 99.14 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.5889420 | 16.02593 | 129257.825 | 94.83 |
|
||
| ^1B1u | 2 | 0.9328328 | 25.38367 | 204733.143 | 0.20 |
|
||
| ^1B1u | 3 | 0.9601170 | 26.12611 | 210721.316 | 8.58 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.2408097 | 6.55277 | 52851.626 | 99.56 |
|
||
| ^3B1u | 2 | 0.4801664 | 13.06599 | 105384.336 | 0.38 |
|
||
| ^3B1u | 3 | 1.1100297 | 30.20544 | 243623.357 | 97.61 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.2699147 | 7.34475 | 59239.431 | 86.11 |
|
||
| ^1B2g | 2 | 0.7985961 | 21.73090 | 175271.576 | 13.32 |
|
||
| ^1B2g | 3 | 1.3321730 | 36.25027 | 292378.183 | 1.93 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.2466479 | 6.71163 | 54132.956 | 97.43 |
|
||
| ^3B2g | 2 | 0.7202138 | 19.59801 | 158068.653 | 26.78 |
|
||
| ^3B2g | 3 | 1.3553100 | 36.87986 | 297456.161 | 7.72 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.2699147 | 7.34475 | 59239.431 | 86.11 |
|
||
| ^1B3g | 2 | 0.7985961 | 21.73090 | 175271.576 | 13.32 |
|
||
| ^1B3g | 3 | 1.3321730 | 36.25027 | 292378.183 | 1.93 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.2466479 | 6.71163 | 54132.956 | 97.43 |
|
||
| ^3B3g | 2 | 0.7202138 | 19.59801 | 158068.653 | 26.78 |
|
||
| ^3B3g | 3 | 1.3553100 | 36.87986 | 297456.161 | 7.72 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.4752805 | 12.93304 | 104312.021 | 0.04 |
|
||
| ^1Au | 2 | 0.9328328 | 25.38367 | 204733.142 | 0.20 |
|
||
| ^1Au | 3 | 1.3947232 | 37.95235 | 306106.352 | 96.46 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.4780815 | 13.00926 | 104926.770 | 0.16 |
|
||
| ^3Au | 2 | 0.8439881 | 22.96608 | 185233.976 | 0.66 |
|
||
| ^3Au | 3 | 1.3518529 | 36.78579 | 296697.425 | 98.91 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -198.6524760278
|
||
2 ^1Ag -198.6459081535
|
||
3 ^1Ag -198.2278456333
|
||
1 ^3Ag -198.1944844659
|
||
2 ^3Ag -197.7263577953
|
||
3 ^3Ag -197.6446175348
|
||
1 ^1B3u -198.9295544238
|
||
2 ^1B3u -198.1938540544
|
||
3 ^1B3u -197.7543685186
|
||
1 ^3B3u -198.9756333139
|
||
2 ^3B3u -198.2520879129
|
||
3 ^3B3u -197.8286888351
|
||
1 ^1B2u -198.9295544238
|
||
2 ^1B2u -198.1938540544
|
||
3 ^1B2u -197.7543685186
|
||
1 ^3B2u -198.9756333139
|
||
2 ^3B2u -198.2520879129
|
||
3 ^3B2u -197.8286888351
|
||
1 ^1B1g -198.6524765643
|
||
2 ^1B1g -198.1200683482
|
||
3 ^1B1g -197.5866178834
|
||
1 ^3B1g -198.6640484122
|
||
2 ^3B1g -198.2006186106
|
||
3 ^3B1g -197.6446175308
|
||
1 ^1B1u -198.5044777793
|
||
2 ^1B1u -198.1605869262
|
||
3 ^1B1u -198.1333028015
|
||
1 ^3B1u -198.8526100384
|
||
2 ^3B1u -198.6132533987
|
||
3 ^3B1u -197.9833900693
|
||
1 ^1B2g -198.8235050611
|
||
2 ^1B2g -198.2948236997
|
||
3 ^1B2g -197.7612467345
|
||
1 ^3B2g -198.8467718721
|
||
2 ^3B2g -198.3732059891
|
||
3 ^3B2g -197.7381097629
|
||
1 ^1B3g -198.8235050611
|
||
2 ^1B3g -198.2948236997
|
||
3 ^1B3g -197.7612467345
|
||
1 ^3B3g -198.8467718721
|
||
2 ^3B3g -198.3732059891
|
||
3 ^3B3g -197.7381097629
|
||
1 ^1Au -198.6181392247
|
||
2 ^1Au -198.1605869269
|
||
3 ^1Au -197.6986965923
|
||
1 ^3Au -198.6153382231
|
||
2 ^3Au -198.2494316680
|
||
3 ^3Au -197.7415668217
|
||
|
||
|
||
Total SCF energy: -198.6844880677
|
||
Total RSTAR energy: -199.0934197696
|
||
Total CC3 energy: -199.1030098129
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.3375515 | 9.18524 | 74083.997 | 0.06 |
|
||
| ^1Ag | 2 | 0.3478334 | 9.46503 | 76340.614 | 0.24 |
|
||
| ^1Ag | 3 | 0.7714611 | 20.99252 | 169316.140 | 25.39 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.8984083 | 24.44693 | 197177.833 | 98.18 |
|
||
| ^3Ag | 2 | 1.3622126 | 37.06769 | 298971.116 | 98.98 |
|
||
| ^3Ag | 3 | 1.4426024 | 39.25521 | 316614.625 | 98.68 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.1613664 | 4.39100 | 35415.832 | 90.80 |
|
||
| ^1B3u | 2 | 0.7896588 | 21.48771 | 173310.077 | 6.90 |
|
||
| ^1B3u | 3 | 1.2142904 | 33.04252 | 266505.943 | 1.09 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.1177341 | 3.20371 | 25839.652 | 98.14 |
|
||
| ^3B3u | 2 | 0.7295306 | 19.85154 | 160113.467 | 14.38 |
|
||
| ^3B3u | 3 | 1.1298974 | 30.74607 | 247983.810 | 2.82 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.1613664 | 4.39100 | 35415.832 | 90.80 |
|
||
| ^1B2u | 2 | 0.7896588 | 21.48771 | 173310.077 | 6.90 |
|
||
| ^1B2u | 3 | 1.2142904 | 33.04252 | 266505.943 | 1.09 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.1177341 | 3.20371 | 25839.652 | 98.14 |
|
||
| ^3B2u | 2 | 0.7295306 | 19.85154 | 160113.467 | 14.38 |
|
||
| ^3B2u | 3 | 1.1298974 | 30.74607 | 247983.810 | 2.82 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.3375514 | 9.18524 | 74083.971 | 0.03 |
|
||
| ^1B1g | 2 | 0.7827271 | 21.29909 | 171788.749 | 0.08 |
|
||
| ^1B1g | 3 | 1.5010895 | 40.84672 | 329451.055 | 95.18 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.3211773 | 8.73968 | 70490.265 | 0.12 |
|
||
| ^3B1g | 2 | 0.7061116 | 19.21427 | 154973.579 | 0.26 |
|
||
| ^3B1g | 3 | 1.4426024 | 39.25521 | 316614.625 | 98.68 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.5722276 | 15.57111 | 125589.443 | 93.71 |
|
||
| ^1B1u | 2 | 0.7352617 | 20.00749 | 161371.279 | 0.08 |
|
||
| ^1B1u | 3 | 0.7904770 | 21.50997 | 173489.656 | 4.54 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.2432502 | 6.61917 | 53387.246 | 99.53 |
|
||
| ^3B1u | 2 | 0.3842273 | 10.45536 | 84328.142 | 0.60 |
|
||
| ^3B1u | 3 | 1.1034581 | 30.02662 | 242181.068 | 96.07 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.2591163 | 7.05091 | 56869.459 | 80.16 |
|
||
| ^1B2g | 2 | 0.6967762 | 18.96025 | 152924.702 | 17.35 |
|
||
| ^1B2g | 3 | 1.2171579 | 33.12055 | 267135.275 | 1.24 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.2413549 | 6.56760 | 52971.275 | 96.12 |
|
||
| ^3B2g | 2 | 0.6121541 | 16.65756 | 134352.288 | 33.30 |
|
||
| ^3B2g | 3 | 1.2352510 | 33.61289 | 271106.250 | 4.16 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.2591163 | 7.05091 | 56869.459 | 80.16 |
|
||
| ^1B3g | 2 | 0.6967762 | 18.96025 | 152924.702 | 17.35 |
|
||
| ^1B3g | 3 | 1.2171579 | 33.12055 | 267135.275 | 1.24 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.2413549 | 6.56760 | 52971.275 | 96.12 |
|
||
| ^3B3g | 2 | 0.6121541 | 16.65756 | 134352.288 | 33.30 |
|
||
| ^3B3g | 3 | 1.2352510 | 33.61289 | 271106.250 | 4.16 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.3786904 | 10.30469 | 83112.931 | 0.03 |
|
||
| ^1Au | 2 | 0.7352614 | 20.00748 | 161371.222 | 0.08 |
|
||
| ^1Au | 3 | 1.3918151 | 37.87322 | 305468.112 | 95.35 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.3817807 | 10.38878 | 83791.174 | 0.13 |
|
||
| ^3Au | 2 | 0.6459435 | 17.57702 | 141768.215 | 0.25 |
|
||
| ^3Au | 3 | 1.3485794 | 36.69671 | 295978.961 | 98.56 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -198.7654582824
|
||
2 ^1Ag -198.7551763802
|
||
3 ^1Ag -198.3315487075
|
||
1 ^3Ag -198.2046014937
|
||
2 ^3Ag -197.7407971669
|
||
3 ^3Ag -197.6604074205
|
||
1 ^1B3u -198.9416434064
|
||
2 ^1B3u -198.3133509920
|
||
3 ^1B3u -197.8887193766
|
||
1 ^3B3u -198.9852756956
|
||
2 ^3B3u -198.3734791739
|
||
3 ^3B3u -197.9731124273
|
||
1 ^1B2u -198.9416434064
|
||
2 ^1B2u -198.3133509920
|
||
3 ^1B2u -197.8887193766
|
||
1 ^3B2u -198.9852756956
|
||
2 ^3B2u -198.3734791739
|
||
3 ^3B2u -197.9731124273
|
||
1 ^1B1g -198.7654584030
|
||
2 ^1B1g -198.3202826717
|
||
3 ^1B1g -197.6019203444
|
||
1 ^3B1g -198.7818325287
|
||
2 ^3B1g -198.3968982267
|
||
3 ^3B1g -197.6604074204
|
||
1 ^1B1u -198.5307822024
|
||
2 ^1B1u -198.3677481567
|
||
3 ^1B1u -198.3125327704
|
||
1 ^3B1u -198.8597596206
|
||
2 ^3B1u -198.7187825239
|
||
3 ^3B1u -197.9995516659
|
||
1 ^1B2g -198.8438934908
|
||
2 ^1B2g -198.4062335966
|
||
3 ^1B2g -197.8858519311
|
||
1 ^3B2g -198.8616549213
|
||
2 ^3B2g -198.4908557393
|
||
3 ^3B2g -197.8677588369
|
||
1 ^1B3g -198.8438934908
|
||
2 ^1B3g -198.4062335966
|
||
3 ^1B3g -197.8858519311
|
||
1 ^3B3g -198.8616549213
|
||
2 ^3B3g -198.4908557393
|
||
3 ^3B3g -197.8677588369
|
||
1 ^1Au -198.7243194306
|
||
2 ^1Au -198.3677484196
|
||
3 ^1Au -197.7111946730
|
||
1 ^3Au -198.7212291299
|
||
2 ^3Au -198.4570662915
|
||
3 ^3Au -197.7544304260
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 1571.631 320.427
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 10:07:48 2019
|
||
Host name : nazare090.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 26 minutes 12 seconds
|
||
Total wall time used in DALTON: 5 minutes 21 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 10:07:48 2019
|
||
Host name : nazare090.cluster
|