15618 lines
626 KiB
Plaintext
15618 lines
626 KiB
Plaintext
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
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( Web site: http://daltonprogram.org )
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----------------------------------------------------------------------------
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NOTE:
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Dalton is an experimental code for the evaluation of molecular
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properties using (MC)SCF, DFT, CI, and CC wave functions.
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The authors accept no responsibility for the performance of
|
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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 11:32:06 2019
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Host name : nazare089.cluster
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* Work memory size : 6400000000 = 47.684 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/F2/TZ-FC
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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Compilation information
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-----------------------
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Who compiled | blondel-a
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Host | jaws.cluster
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System | Linux-3.10.0-862.9.1.el7.x86_64
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CMake generator | Unix Makefiles
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||
Processor | x86_64
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64-bit integers | ON
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||
MPI | OFF
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||
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/ifort
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Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/icc
|
||
C compiler version | icc (ICC) 18.0.3 20180410
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C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/icpc
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||
C++ compiler version | icpc (ICC) 18.0.3 20180410
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Static linking | ON
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||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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||
Git branch | master
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Configuration time | 2018-07-26 15:11:23.544354
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Content of the .dal input file
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----------------------------------
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**DALTON INPUT
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.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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.DEROVL
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.DERHAM
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**WAVE FUNCTIONS
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.CC
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*CC INP
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.CC2
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.CCSD
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.CC3
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.FREEZE
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2 0
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*CCEXCI
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.NCCEXCI
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3 3 3 3 3 3 3 3
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3 3 3 3 3 3 3 3
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**END OF DALTON INPUT
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Content of the .mol file
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----------------------------
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BASIS
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cc-pVTZ
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N2/Scan
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Dalton Run w/o symmetry
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AtomTypes=1 Charge=0 Cartesian
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Charge=9.0 Atoms=2
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F 0.0000000 0.0000000000 0.000
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F 0.00000000 0.0000000000 1.500
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|
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*******************************************************************
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*********** Output from DALTON general input processing ***********
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*******************************************************************
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--------------------------------------------------------------------------------
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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-pVTZ"
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SYMADD: Requested addition of symmetry
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--------------------------------------
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Symmetry test threshold: 5.00E-06
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@ 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 0.75000000 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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||
|
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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
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||
B1g | B1g B2u B3u Ag Au B3g B2g B1u
|
||
B1u | B1u B2g B3g Au Ag B3u B2u B1g
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||
B2g | B2g B1u Au B3g B3u Ag B1g B2u
|
||
B3g | B3g Au B1u B2g B2u B1g Ag B3u
|
||
Au | Au B3g B2g B1u B1g B2u B3u Ag
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
F _1 18.998403
|
||
F _2 18.998403
|
||
|
||
Total mass: 37.996806 amu
|
||
Natural abundance: 100.000 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 1
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVTZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
F 2 9.0000 47 35 [10s5p2d1f|4s3p2d1f]
|
||
----------------------------------------------------------------------
|
||
total: 2 18.0000 94 70
|
||
----------------------------------------------------------------------
|
||
Cartesian basis used.
|
||
(Note that d, f, ... atomic GTOs are not all normalized.)
|
||
|
||
Threshold for neglecting AO integrals: 1.00D-12
|
||
|
||
|
||
Cartesian Coordinates (a.u.)
|
||
----------------------------
|
||
|
||
Total number of coordinates: 6
|
||
F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.7500000000
|
||
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.7500000000
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 F z [ 3 - 6 ]/2
|
||
|
||
Symmetry B3u ( 2)
|
||
|
||
2 F x [ 1 + 4 ]/2
|
||
|
||
Symmetry B2u ( 3)
|
||
|
||
3 F y [ 2 + 5 ]/2
|
||
|
||
Symmetry B1u ( 5)
|
||
|
||
4 F z [ 3 + 6 ]/2
|
||
|
||
Symmetry B2g ( 6)
|
||
|
||
5 F x [ 1 - 4 ]/2
|
||
|
||
Symmetry B3g ( 7)
|
||
|
||
6 F y [ 2 - 5 ]/2
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
F _1 F _2
|
||
------ ------
|
||
F _1: 0.000000
|
||
F _2: 0.793766 0.000000
|
||
|
||
|
||
Max interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr)
|
||
between atoms 2 and 1, "F _2" and "F _1".
|
||
|
||
Min YX interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr)
|
||
|
||
@ WARNING: Number of short HX and YX bond lengths: 0 1
|
||
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
|
||
@ WARNING: but "Angstrom" was not specified in .mol file
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: F _2 F _1 0.793766
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 5.985107 0.000000 1.000000 0.000000
|
||
IC 5.985107 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 84439.43 MHz ( 2.816596 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 54.000000000000 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 16 8 8 3 16 8 8 3
|
||
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 F s 1 + 2
|
||
2 F s 3 + 4
|
||
3 F s 5 + 6
|
||
4 F s 7 + 8
|
||
5 F pz 13 - 14
|
||
6 F pz 19 - 20
|
||
7 F pz 25 - 26
|
||
8 F dxx 27 + 28
|
||
9 F dyy 33 + 34
|
||
10 F dzz 37 + 38
|
||
11 F dxx 39 + 40
|
||
12 F dyy 45 + 46
|
||
13 F dzz 49 + 50
|
||
14 F fxxz 55 - 56
|
||
15 F fyyz 65 - 66
|
||
16 F fzzz 69 - 70
|
||
|
||
|
||
Symmetry B3u( 2)
|
||
|
||
17 F px 9 + 10
|
||
18 F px 15 + 16
|
||
19 F px 21 + 22
|
||
20 F dxz 31 - 32
|
||
21 F dxz 43 - 44
|
||
22 F fxxx 51 + 52
|
||
23 F fxyy 57 + 58
|
||
24 F fxzz 61 + 62
|
||
|
||
|
||
Symmetry B2u( 3)
|
||
|
||
25 F py 11 + 12
|
||
26 F py 17 + 18
|
||
27 F py 23 + 24
|
||
28 F dyz 35 - 36
|
||
29 F dyz 47 - 48
|
||
30 F fxxy 53 + 54
|
||
31 F fyyy 63 + 64
|
||
32 F fyzz 67 + 68
|
||
|
||
|
||
Symmetry B1g( 4)
|
||
|
||
33 F dxy 29 + 30
|
||
34 F dxy 41 + 42
|
||
35 F fxyz 59 - 60
|
||
|
||
|
||
Symmetry B1u( 5)
|
||
|
||
36 F s 1 - 2
|
||
37 F s 3 - 4
|
||
38 F s 5 - 6
|
||
39 F s 7 - 8
|
||
40 F pz 13 + 14
|
||
41 F pz 19 + 20
|
||
42 F pz 25 + 26
|
||
43 F dxx 27 - 28
|
||
44 F dyy 33 - 34
|
||
45 F dzz 37 - 38
|
||
46 F dxx 39 - 40
|
||
47 F dyy 45 - 46
|
||
48 F dzz 49 - 50
|
||
49 F fxxz 55 + 56
|
||
50 F fyyz 65 + 66
|
||
51 F fzzz 69 + 70
|
||
|
||
|
||
Symmetry B2g( 6)
|
||
|
||
52 F px 9 - 10
|
||
53 F px 15 - 16
|
||
54 F px 21 - 22
|
||
55 F dxz 31 + 32
|
||
56 F dxz 43 + 44
|
||
57 F fxxx 51 - 52
|
||
58 F fxyy 57 - 58
|
||
59 F fxzz 61 - 62
|
||
|
||
|
||
Symmetry B3g( 7)
|
||
|
||
60 F py 11 - 12
|
||
61 F py 17 - 18
|
||
62 F py 23 - 24
|
||
63 F dyz 35 + 36
|
||
64 F dyz 47 + 48
|
||
65 F fxxy 53 - 54
|
||
66 F fyyy 63 - 64
|
||
67 F fyzz 67 - 68
|
||
|
||
|
||
Symmetry Au ( 8)
|
||
|
||
68 F dxy 29 - 30
|
||
69 F dxy 41 - 42
|
||
70 F fxyz 59 + 60
|
||
|
||
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
|
||
|
||
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
|
||
|
||
|
||
.---------------------------------------.
|
||
| Starting in Integral Section (HERMIT) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
***************************************************************************************
|
||
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
||
***************************************************************************************
|
||
|
||
|
||
|
||
*************************************************************************
|
||
****************** Output from HERMIT input processing ******************
|
||
*************************************************************************
|
||
|
||
|
||
Default print level: 1
|
||
|
||
* Nuclear model: Point charge
|
||
|
||
Calculation of one- and two-electron Hamiltonian integrals.
|
||
|
||
The following one-electron property integrals are calculated as requested:
|
||
- overlap integrals
|
||
- dipole length integrals
|
||
- Geometrical derivatives of overlap integrals
|
||
- Geometrical derivatives of one-electron Hamiltonian integrals
|
||
|
||
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
|
||
|
||
************************************************************************
|
||
************************** Output from HERINT **************************
|
||
************************************************************************
|
||
|
||
|
||
|
||
Nuclear contribution to dipole moments
|
||
--------------------------------------
|
||
|
||
All dipole components are zero by symmetry
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 405067 ( 13.1% )
|
||
HERMIT - Megabytes written: 4.644
|
||
|
||
Time used in TWOINT is 0.39 seconds
|
||
Total CPU time used in HERMIT: 0.41 seconds
|
||
Total wall time used in HERMIT: 0.12 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
|
||
-26.464415 -2.228977 -0.659057
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.944098
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.944098
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-26.438796 -1.277077 -0.302077
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.515902
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.515902
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 11:32:06 2019
|
||
Host name : nazare089.cluster
|
||
|
||
Title lines from ".mol" input file:
|
||
N2/Scan
|
||
Dalton Run w/o symmetry
|
||
|
||
Print level on unit LUPRI = 2 is 0
|
||
Print level on unit LUW4 = 2 is 5
|
||
|
||
@ (Integral direct) CC calculation.
|
||
|
||
@ This is a combination run starting with
|
||
@ a restricted, closed shell Hartree-Fock calculation
|
||
|
||
|
||
Initial molecular orbitals are obtained according to
|
||
".MOSTART EHT " input option
|
||
|
||
Wave function specification
|
||
============================
|
||
|
||
For the specification of the Coupled Cluster: see later.
|
||
|
||
@ Wave function type --- CC ---
|
||
@ Number of closed shell electrons 18
|
||
@ Number of electrons in active shells 0
|
||
@ Total charge of the molecule 0
|
||
|
||
@ Spin multiplicity and 2 M_S 1 0
|
||
@ Total number of symmetries 8 (point group: D2h)
|
||
@ Reference state symmetry 1 (irrep name : Ag )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
|
||
@ | Ag B3u B2u B1g B1u B2g B3g Au
|
||
--- | --- --- --- --- --- --- --- ---
|
||
@ Total number of orbitals 70 | 16 8 8 3 16 8 8 3
|
||
@ Number of basis functions 70 | 16 8 8 3 16 8 8 3
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
|
||
-Implicit frozen core calculation
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 18 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
@ 1 -196.720531706 5.72D+00 -1.97D+02 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.967250
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -197.561779648 1.44D+00 -8.41D-01 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.959394
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -197.627700515 4.34D-01 -6.59D-02 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.973313
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -197.634077445 6.96D-02 -6.38D-03 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.969283
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -197.634386823 9.09D-03 -3.09D-04 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.969815
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -197.634391333 1.08D-03 -4.51D-06 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.969744
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -197.634391405 2.07D-04 -7.18D-08 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.969751
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -197.634391407 9.71D-06 -1.89D-09 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.969749
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -197.634391407 4.62D-07 -4.63D-12 3 1 1 0 2 1 1 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -197.634391406857 4.62D-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 -26.38613818 -2.61217911 -1.04217754 0.69680175 0.79872395
|
||
1.81555050 2.65232528 3.40127986 4.92669951 6.60330885
|
||
7.89786382 8.66371979 9.34512420 12.51011817 14.41988028
|
||
22.06918278
|
||
|
||
2 B3u -1.21261244 0.72544282 2.32874234 3.70184010 6.78341482
|
||
7.01144218 8.75687762 9.77147028
|
||
|
||
3 B2u -1.21261244 0.72544282 2.32874234 3.70184010 6.78341482
|
||
7.01144218 8.75687762 9.77147028
|
||
|
||
4 B1g 1.81555050 6.60330885 8.66371979
|
||
|
||
5 B1u -26.37932493 -1.25438462 0.59123262 1.37715901 1.74257327
|
||
2.66450868 3.41334251 3.98877437 7.98016314 8.76054711
|
||
8.90259228 9.35889791 10.74777803 17.11157301 22.58864731
|
||
45.26808811
|
||
|
||
6 B2g -0.37212726 0.98833967 3.31175459 4.74478918 7.76420198
|
||
8.32835195 9.76973835 12.27905411
|
||
|
||
7 B3g -0.37212726 0.98833967 3.31175459 4.74478918 7.76420198
|
||
8.32835195 9.76973835 12.27905411
|
||
|
||
8 Au 2.66450868 8.90259228 9.35889791
|
||
|
||
E(LUMO) : 0.59123262 au (symmetry 5)
|
||
- E(HOMO) : -0.37212726 au (symmetry 6)
|
||
------------------------------------------
|
||
gap : 0.96335987 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.167 0.033
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -197.634391406857
|
||
@ Nuclear repulsion: 54.000000000000
|
||
@ Electronic energy: -251.634391406857
|
||
|
||
@ Final gradient norm: 0.000000461868
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 11:32:06 2019
|
||
Host name : nazare089.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 0.7029 -0.0338 0.0167 0.0445 -0.0325 -0.0000 -0.1973
|
||
2 F :s -0.0105 0.5771 0.3137 -0.1556 -0.0869 -0.0000 -1.0239
|
||
3 F :s 0.0063 -0.0067 -0.0170 -0.4973 -0.0263 0.0000 0.6421
|
||
4 F :s 0.0006 -0.1326 0.1798 1.8890 -0.2234 -0.0000 -0.8723
|
||
5 F :pz -0.0092 -0.4238 0.6966 -0.1534 0.1236 -0.0000 0.4720
|
||
6 F :pz 0.0059 0.0944 -0.0662 -0.1287 0.6103 0.0000 -1.1599
|
||
7 F :pz 0.0033 0.1251 -0.1169 -0.0847 -1.3827 0.0000 0.8102
|
||
8 F :dxx 0.0007 -0.0045 0.0040 -0.0471 0.0101 -0.0012 0.0783
|
||
9 F :dyy 0.0007 -0.0045 0.0040 -0.0471 0.0101 0.0012 0.0783
|
||
10 F :dzz 0.0012 0.0172 -0.0164 -0.0582 -0.0271 0.0000 0.0826
|
||
11 F :dxx 0.0018 -0.0105 -0.0003 -0.3579 -0.0272 -0.2992 0.6815
|
||
12 F :dyy 0.0018 -0.0105 -0.0003 -0.3579 -0.0272 0.2992 0.6815
|
||
13 F :dzz 0.0007 0.0103 -0.0232 -0.3895 0.0194 0.0000 0.0333
|
||
14 F :fxxz -0.0002 -0.0000 -0.0020 0.0021 -0.0446 0.0053 0.0567
|
||
15 F :fyyz -0.0002 -0.0000 -0.0020 0.0021 -0.0446 -0.0053 0.0567
|
||
16 F :fzzz 0.0001 -0.0069 0.0040 0.0107 -0.0480 0.0000 0.0940
|
||
|
||
Orbital 8 9 10 11 12 13
|
||
1 F :s 0.6062 -0.3953 0.0000 0.3815 0.0000 0.4350
|
||
2 F :s 2.6747 -1.5573 0.0000 1.3994 0.0000 1.3508
|
||
3 F :s -0.6405 -0.1219 -0.0000 -0.5963 -0.0000 -0.8475
|
||
4 F :s 0.2565 0.8407 -0.0000 -0.0889 -0.0000 0.0897
|
||
5 F :pz 1.0768 1.8228 -0.0000 -0.1822 -0.0000 -0.1824
|
||
6 F :pz -1.8747 -3.2441 0.0000 1.5821 0.0000 -3.2884
|
||
7 F :pz 0.1808 -0.5102 0.0000 -0.4876 -0.0000 0.3755
|
||
8 F :dxx -0.1012 0.0275 0.0785 0.1042 0.3997 -0.0458
|
||
9 F :dyy -0.1012 0.0275 -0.0785 0.1042 -0.3997 -0.0458
|
||
10 F :dzz -0.0802 0.0300 -0.0000 -0.5386 -0.0000 -0.2295
|
||
11 F :dxx -0.4675 -0.1718 -0.0955 -0.3786 -0.1647 -0.3551
|
||
12 F :dyy -0.4675 -0.1718 0.0955 -0.3786 0.1647 -0.3551
|
||
13 F :dzz -0.8240 0.6168 0.0000 0.0837 -0.0000 0.0497
|
||
14 F :fxxz 0.1212 0.1730 -0.2974 -0.2325 0.0729 0.5529
|
||
15 F :fyyz 0.1212 0.1730 0.2974 -0.2325 -0.0729 0.5529
|
||
16 F :fzzz 0.1502 0.3089 0.0000 -0.2330 0.0000 0.5386
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :px 0.6987 -0.1478 0.0823 -2.3818 0.0000 -0.5824 0.0334
|
||
2 F :px -0.0244 -0.7832 0.4511 3.8776 0.0000 0.2282 3.1161
|
||
3 F :px -0.1154 0.8015 -0.1660 0.2428 -0.0000 0.2092 -0.3895
|
||
4 F :dxz -0.0229 0.0180 0.0164 0.0280 0.0000 -0.4771 -0.1603
|
||
5 F :dxz -0.0311 0.0314 0.6519 0.0270 -0.0000 0.3019 0.0725
|
||
6 F :fxxx -0.0008 0.0577 -0.0230 -0.2837 -0.1366 -0.0302 -0.5530
|
||
7 F :fxyy -0.0008 0.0577 -0.0230 -0.2837 0.4099 -0.0302 -0.5530
|
||
8 F :fxzz 0.0084 0.0517 -0.0179 -0.3147 -0.0000 0.2827 -0.4504
|
||
|
||
Orbital 8
|
||
1 F :px 0.3737
|
||
2 F :px -0.4934
|
||
3 F :px -0.1150
|
||
4 F :dxz -0.6870
|
||
5 F :dxz 0.4106
|
||
6 F :fxxx 0.1675
|
||
7 F :fxyy 0.1675
|
||
8 F :fxzz -0.3044
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :py 0.6987 -0.1478 0.0823 -2.3818 0.0000 -0.5824 0.0334
|
||
2 F :py -0.0244 -0.7832 0.4511 3.8776 -0.0000 0.2282 3.1161
|
||
3 F :py -0.1154 0.8015 -0.1660 0.2428 -0.0000 0.2092 -0.3895
|
||
4 F :dyz -0.0229 0.0180 0.0164 0.0280 0.0000 -0.4771 -0.1603
|
||
5 F :dyz -0.0311 0.0314 0.6519 0.0270 -0.0000 0.3019 0.0725
|
||
6 F :fxxy -0.0008 0.0577 -0.0230 -0.2837 0.4099 -0.0302 -0.5530
|
||
7 F :fyyy -0.0008 0.0577 -0.0230 -0.2837 -0.1366 -0.0302 -0.5530
|
||
8 F :fyzz 0.0084 0.0517 -0.0179 -0.3147 -0.0000 0.2827 -0.4504
|
||
|
||
Orbital 8
|
||
1 F :py 0.3737
|
||
2 F :py -0.4934
|
||
3 F :py -0.1150
|
||
4 F :dyz -0.6870
|
||
5 F :dyz 0.4106
|
||
6 F :fxxy 0.1675
|
||
7 F :fyyy 0.1675
|
||
8 F :fyzz -0.3044
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 F :dxy 0.0024 -0.1570 0.7994
|
||
2 F :dxy 0.5983 0.1911 -0.3295
|
||
3 F :fxyz -0.0106 0.5948 0.1459
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :s 0.7031 0.0028 -0.0553 -0.0006 0.0509 0.0000 -0.0569
|
||
2 F :s -0.0116 0.6524 -0.4578 -0.1118 -0.3145 0.0000 0.0405
|
||
3 F :s 0.0044 -0.0028 0.0950 -0.8413 -0.3989 0.0000 -1.3999
|
||
4 F :s -0.0008 0.1498 -6.4089 13.1370 8.5729 -0.0000 5.8233
|
||
5 F :pz -0.0086 0.3159 -0.0049 -0.2908 0.6447 -0.0000 1.3145
|
||
6 F :pz 0.0103 -0.0248 0.2182 -1.0378 -0.5354 0.0000 0.1377
|
||
7 F :pz 0.0035 -0.0713 3.1642 -3.7045 -3.1140 0.0000 -1.3862
|
||
8 F :dxx 0.0005 0.0025 0.0062 -0.0711 -0.0484 0.0039 -0.1255
|
||
9 F :dyy 0.0005 0.0025 0.0062 -0.0711 -0.0484 -0.0039 -0.1255
|
||
10 F :dzz 0.0014 -0.0041 0.0088 -0.0518 0.0041 -0.0000 -0.0838
|
||
11 F :dxx 0.0012 0.0061 0.1236 -0.6615 -0.4634 -0.4549 -0.8872
|
||
12 F :dyy 0.0012 0.0061 0.1236 -0.6615 -0.4634 0.4549 -0.8872
|
||
13 F :dzz 0.0004 -0.0118 -0.0740 -0.4957 0.1489 0.0000 -1.5639
|
||
14 F :fxxz -0.0002 0.0001 0.0074 0.0484 0.0062 0.0065 0.0903
|
||
15 F :fyyz -0.0002 0.0001 0.0074 0.0484 0.0062 -0.0065 0.0903
|
||
16 F :fzzz -0.0006 0.0022 0.0224 0.0138 -0.0398 -0.0000 0.0797
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 F :s 0.4292 0.1304 -0.0369 0.0000 -0.0000
|
||
2 F :s 2.2109 0.7888 -0.0889 0.0000 -0.0000
|
||
3 F :s -1.0500 1.7710 -0.0858 0.0000 0.0000
|
||
4 F :s 9.1674 -1.9656 1.8015 -0.0000 0.0000
|
||
5 F :pz -0.9937 1.0515 -1.4870 -0.0000 0.0000
|
||
6 F :pz 0.4972 -3.0324 2.1029 0.0000 -0.0000
|
||
7 F :pz -2.4557 -0.3989 -0.0699 0.0000 -0.0000
|
||
8 F :dxx -0.1002 0.2058 0.0792 0.4049 -0.0992
|
||
9 F :dyy -0.1002 0.2058 0.0792 -0.4049 0.0992
|
||
10 F :dzz -0.1132 0.1091 0.0024 -0.0000 -0.0000
|
||
11 F :dxx -1.1880 0.5765 -0.3516 -0.3020 -0.1316
|
||
12 F :dyy -1.1880 0.5765 -0.3516 0.3020 0.1316
|
||
13 F :dzz -0.4684 1.7840 -0.1201 0.0000 0.0000
|
||
14 F :fxxz -0.0696 -0.1813 0.1966 0.1194 0.4804
|
||
15 F :fyyz -0.0696 -0.1813 0.1966 -0.1194 -0.4804
|
||
16 F :fzzz -0.0595 -0.2828 -0.3664 -0.0000 0.0000
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :px 0.7765 0.2766 -0.9325 -2.6096 -0.0000 -0.2659 -0.9008
|
||
2 F :px 0.0254 0.7714 0.4455 5.3908 0.0000 -0.2531 5.8288
|
||
3 F :px 0.2145 -1.8362 -0.7386 0.3267 0.0000 0.7635 -0.1522
|
||
4 F :dxz 0.0059 -0.0088 -0.0057 0.0184 -0.0000 0.4405 0.2471
|
||
5 F :dxz 0.0010 0.1322 1.6119 -1.2498 -0.0000 -1.4216 -1.4303
|
||
6 F :fxxx 0.0013 -0.0510 -0.0666 -0.3103 -0.1535 0.1534 -0.7020
|
||
7 F :fxyy 0.0013 -0.0510 -0.0666 -0.3103 0.4605 0.1534 -0.7020
|
||
8 F :fxzz 0.0011 -0.0737 -0.1808 -0.3134 0.0000 0.7175 -0.2387
|
||
|
||
Orbital 8
|
||
1 F :px -0.2929
|
||
2 F :px 1.2754
|
||
3 F :px 0.3027
|
||
4 F :dxz -0.8186
|
||
5 F :dxz -1.1890
|
||
6 F :fxxx -0.1038
|
||
7 F :fxyy -0.1038
|
||
8 F :fxzz 0.8499
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :py 0.7765 0.2766 -0.9325 -2.6096 -0.0000 -0.2659 -0.9008
|
||
2 F :py 0.0254 0.7714 0.4455 5.3908 0.0000 -0.2531 5.8288
|
||
3 F :py 0.2145 -1.8362 -0.7386 0.3267 0.0000 0.7635 -0.1522
|
||
4 F :dyz 0.0059 -0.0088 -0.0057 0.0184 -0.0000 0.4405 0.2471
|
||
5 F :dyz 0.0010 0.1322 1.6119 -1.2498 -0.0000 -1.4216 -1.4303
|
||
6 F :fxxy 0.0013 -0.0510 -0.0666 -0.3103 0.4605 0.1534 -0.7020
|
||
7 F :fyyy 0.0013 -0.0510 -0.0666 -0.3103 -0.1535 0.1534 -0.7020
|
||
8 F :fyzz 0.0011 -0.0737 -0.1808 -0.3134 -0.0000 0.7175 -0.2387
|
||
|
||
Orbital 8
|
||
1 F :py -0.2929
|
||
2 F :py 1.2754
|
||
3 F :py 0.3027
|
||
4 F :dyz -0.8186
|
||
5 F :dyz -1.1890
|
||
6 F :fxxy -0.1038
|
||
7 F :fyyy -0.1038
|
||
8 F :fyzz 0.8499
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 F :dxy -0.0078 -0.8099 0.1984
|
||
2 F :dxy 0.9098 0.6039 0.2632
|
||
3 F :fxyz -0.0130 -0.2389 -0.9607
|
||
|
||
Total CPU time used in SIRIUS : 0.21 seconds
|
||
Total wall time used in SIRIUS : 0.04 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 11:32:06 2019
|
||
Host name : nazare089.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
NOTE: 1 warnings have been issued.
|
||
Check output, result, and error files for "WARNING".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
I am freezing!
|
||
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.3861
|
||
Freezing HF-orbital 36 of symmetry 5 and with orbital energy -26.3793
|
||
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 68
|
||
Number of t2 amplitudes : 12107
|
||
Total number of amplitudes in ccsd : 12175
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -198.1077614148636314
|
||
Iter. 1: Coupled cluster CC2 energy : -198.1077252114832845
|
||
Iter. 2: Coupled cluster CC2 energy : -198.1093717571896207
|
||
Iter. 3: Coupled cluster CC2 energy : -198.1095149588732909
|
||
Iter. 4: Coupled cluster CC2 energy : -198.1094907081037491
|
||
Iter. 5: Coupled cluster CC2 energy : -198.1094895400700864
|
||
Iter. 6: Coupled cluster CC2 energy : -198.1094897493040889
|
||
Iter. 7: Coupled cluster CC2 energy : -198.1094897730045261
|
||
Iter. 8: Coupled cluster CC2 energy : -198.1094897693299970
|
||
|
||
CC2 energy converged to within 0.10D-07 is -198.109489769330
|
||
Final 2-norm of the CC vector function: 3.40717488D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -197.6343914069
|
||
|
||
Total MP2 energy: -198.1077614149
|
||
|
||
Total CC2 energy: -198.1094897693
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+--------------------------+
|
||
! CC2 Excitation Energies !
|
||
+--------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12175
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 62
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9253038448 25.1787984321
|
||
2 1.0358141035 28.1859355415
|
||
3 1.2839155109 34.9371182597
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -197.184185924519767
|
||
@@ 1 2 -197.073675665791910
|
||
@@ 1 3 -196.825574258448569
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.1788 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0618 %
|
||
|
||
Double Excitation Contribution : 1.9382 %
|
||
|
||
||T1||/||T2|| : 7.1130
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 55 | | -0.698357 |
|
||
| 7 7 | 1 1 | 62 | | 0.698357 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | -0.042380 |
|
||
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | 0.042380 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9894
|
||
|
||
Printed all single excitations greater than 0.198052
|
||
|
||
Printed all double excitations greater than 0.027844
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.1859 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3496 %
|
||
|
||
Double Excitation Contribution : 2.6504 %
|
||
|
||
||T1||/||T2|| : 6.0605
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 55 | | 0.670050 |
|
||
| 7 7 | 1 1 | 62 | | 0.670050 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.044174 |
|
||
| 7 6 7 6 | 1 1 1 1 | 62 55 | 1946 | 0.072017 |
|
||
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | 0.044174 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9524
|
||
|
||
Printed all single excitations greater than 0.197332
|
||
|
||
Printed all double excitations greater than 0.032560
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.9371 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0126 %
|
||
|
||
Double Excitation Contribution : 2.9874 %
|
||
|
||
||T1||/||T2|| : 5.6985
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.949700 |
|
||
| 1 1 | 2 2 | 15 | | 0.220787 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | -0.037413 |
|
||
| 6 1 6 1 | 1 1 1 2 | 55 14 | 1499 | 0.051160 |
|
||
| 7 1 7 1 | 1 1 1 2 | 62 14 | 1905 | 0.051160 |
|
||
| 2 1 6 5 | 2 1 1 1 | 57 43 | 7658 | 0.037746 |
|
||
| 3 1 7 5 | 2 1 1 1 | 64 43 | 8078 | 0.037746 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
Printed all single excitations greater than 0.196990
|
||
|
||
Printed all double excitations greater than 0.034568
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 24282
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 62
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8620422708 23.4573634369
|
||
2 0.8974400033 24.4205847354
|
||
3 1.2046240442 32.7794876958
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -197.247447498495745
|
||
@@ 1 2 -197.212049766023824
|
||
@@ 1 3 -196.904865725109318
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.4574 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4113 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2852 % / 0.3036 %
|
||
|
||
||T1||/||T2|| : 12.9945
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 55 | | 0.688842 |
|
||
| 7 7 | 1 1 | 62 | | 0.688842 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | 0.028887 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9746
|
||
|
||
|
||
Printed all single excitations greater than 0.199410
|
||
|
||
|
||
Printed all double excitations greater than 0.015346
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4206 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2936 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2095 % / 0.4968 %
|
||
|
||
||T1||/||T2|| : 11.8563
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 55 | | 0.700289 |
|
||
| 7 7 | 1 1 | 62 | | -0.700289 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | 0.033920 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9909
|
||
|
||
|
||
Printed all single excitations greater than 0.199292
|
||
|
||
|
||
Printed all double excitations greater than 0.016809
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.7795 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0873 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2984 % / 0.6143 %
|
||
|
||
||T1||/||T2|| : 10.4192
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.928424 |
|
||
| 5 5 | 1 1 | 41 | | 0.258779 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 6 1 | 1 1 1 2 | 55 14 | (-) 1499 | 0.024227 |
|
||
| 7 1 7 1 | 1 1 1 2 | 62 14 | (-) 1905 | 0.024227 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9644
|
||
|
||
|
||
Printed all single excitations greater than 0.199085
|
||
|
||
|
||
Printed all double excitations greater than 0.019108
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11448
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 38
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5689261946 15.4812692688
|
||
2 1.2482367960 33.9662510420
|
||
3 1.2952021992 35.2442446732
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -197.540563574713701
|
||
@@ 2 2 -196.861252973291357
|
||
@@ 2 3 -196.814287570087828
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4813 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9088 %
|
||
|
||
Double Excitation Contribution : 3.0912 %
|
||
|
||
||T1||/||T2|| : 5.5991
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 38 | | 0.981593 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 5 8 1 1 | 5 48 | 2543 | -0.039836 |
|
||
| 2 5 1 5 | 5 8 2 1 | 12 48 | 2550 | -0.035795 |
|
||
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.047177 |
|
||
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | 0.076532 |
|
||
| 5 5 6 5 | 10 7 1 1 | 47 47 | 2531 | 0.039506 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | 0.066233 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9902
|
||
|
||
Printed all single excitations greater than 0.196885
|
||
|
||
Printed all double excitations greater than 0.035164
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.9663 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7910 %
|
||
|
||
Double Excitation Contribution : 2.2090 %
|
||
|
||
||T1||/||T2|| : 6.6535
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 2 1 | 39 | | 0.909898 |
|
||
| 5 6 | 3 1 | 40 | | -0.311268 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 10 9 1 1 | 47 49 | 2639 | 0.051624 |
|
||
| 8 5 7 5 | 3 9 1 1 | 54 49 | 2646 | 0.036663 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9637
|
||
|
||
Printed all single excitations greater than 0.197779
|
||
|
||
Printed all double excitations greater than 0.029725
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.2442 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0658 %
|
||
|
||
Double Excitation Contribution : 2.9342 %
|
||
|
||
||T1||/||T2|| : 5.7516
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 8 | | 0.965738 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 4 10 1 1 | 4 10 | 490 | -0.051018 |
|
||
| 5 1 6 1 | 8 10 1 1 | 45 10 | 531 | 0.051867 |
|
||
| 8 1 7 1 | 1 10 1 1 | 52 10 | 538 | 0.048247 |
|
||
| 5 7 2 3 | 8 6 1 1 | 22 41 | 7852 | -0.034528 |
|
||
| 2 7 5 3 | 5 6 1 1 | 36 41 | 7866 | 0.036719 |
|
||
| 1 7 6 3 | 5 6 1 1 | 43 41 | 7873 | 0.037094 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9717
|
||
|
||
Printed all single excitations greater than 0.197044
|
||
|
||
Printed all double excitations greater than 0.034259
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 22842
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 38
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5480307884 14.9126763430
|
||
2 1.1935242842 32.4774478607
|
||
3 1.2787529939 34.7966390268
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -197.561458980893093
|
||
@@ 2 2 -196.915965485152384
|
||
@@ 2 3 -196.830736775424526
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9127 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9673 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3328 % / 0.7000 %
|
||
|
||
||T1||/||T2|| : 9.7893
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 38 | | 0.988700 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | -0.036322 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | 0.029846 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | -0.032660 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9904
|
||
|
||
|
||
Printed all single excitations greater than 0.198965
|
||
|
||
|
||
Printed all double excitations greater than 0.020325
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.4774 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3700 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1974 % / 0.4327 %
|
||
|
||
||T1||/||T2|| : 12.5587
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | 0.266609 |
|
||
| 2 1 | 1 2 | 8 | | 0.239420 |
|
||
| 5 6 | 2 1 | 39 | | 0.860887 |
|
||
| 5 6 | 3 1 | 40 | | -0.337968 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 10 9 1 1 | 47 49 | (-) 2639 | -0.016808 |
|
||
| 8 5 7 5 | 3 9 1 1 | 54 49 | (-) 2646 | -0.016246 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9921
|
||
|
||
|
||
Printed all single excitations greater than 0.199369
|
||
|
||
|
||
Printed all double excitations greater than 0.015875
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.7966 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0633 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2819 % / 0.6548 %
|
||
|
||
||T1||/||T2|| : 10.2840
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 8 | | 0.929883 |
|
||
| 5 6 | 2 1 | 39 | | -0.234680 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 6 1 | 8 10 1 1 | 45 10 | (+) 531 | 0.019690 |
|
||
| 5 1 6 1 | 8 10 1 1 | 45 10 | (-) 531 | -0.025135 |
|
||
| 8 1 7 1 | 1 10 1 1 | 52 10 | (+) 538 | 0.019829 |
|
||
| 8 1 7 1 | 1 10 1 1 | 52 10 | (-) 538 | -0.022938 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9600
|
||
|
||
|
||
Printed all single excitations greater than 0.199061
|
||
|
||
|
||
Printed all double excitations greater than 0.019356
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11448
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 41
|
||
Start vector guessed from diagonal
|
||
... selected element no. 42
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5689261946 15.4812692688
|
||
2 1.2482367960 33.9662510420
|
||
3 1.2952021992 35.2442446732
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -197.540563574713730
|
||
@@ 3 2 -196.861252973291386
|
||
@@ 3 3 -196.814287570087799
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4813 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9088 %
|
||
|
||
Double Excitation Contribution : 3.0912 %
|
||
|
||
||T1||/||T2|| : 5.5991
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 41 | | 0.981593 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.047177 |
|
||
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | 0.066233 |
|
||
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | 0.076532 |
|
||
| 7 5 5 5 | 5 11 1 1 | 35 51 | 2735 | 0.039506 |
|
||
| 5 5 7 5 | 7 11 1 1 | 47 51 | 2747 | -0.035795 |
|
||
| 5 5 7 5 | 14 11 1 1 | 54 51 | 2754 | -0.039836 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9902
|
||
|
||
Printed all single excitations greater than 0.196885
|
||
|
||
Printed all double excitations greater than 0.035164
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.9663 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7910 %
|
||
|
||
Double Excitation Contribution : 2.2090 %
|
||
|
||
||T1||/||T2|| : 6.6535
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 2 1 | 42 | | 0.909898 |
|
||
| 5 7 | 3 1 | 43 | | -0.311268 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 5 13 1 1 | 35 53 | 2843 | 0.036663 |
|
||
| 5 5 7 5 | 2 13 1 1 | 42 53 | 2850 | 0.051624 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9637
|
||
|
||
Printed all single excitations greater than 0.197779
|
||
|
||
Printed all double excitations greater than 0.029725
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.2442 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0658 %
|
||
|
||
Double Excitation Contribution : 2.9342 %
|
||
|
||
||T1||/||T2|| : 5.7516
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 8 | | 0.965738 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 4 10 1 1 | 4 10 | 490 | -0.051018 |
|
||
| 5 1 7 1 | 5 10 1 1 | 45 10 | 531 | 0.048247 |
|
||
| 5 1 7 1 | 12 10 1 1 | 52 10 | 538 | 0.051867 |
|
||
| 5 7 3 3 | 5 6 1 1 | 22 41 | 7852 | -0.034528 |
|
||
| 3 7 5 3 | 5 6 1 1 | 36 41 | 7866 | 0.037094 |
|
||
| 1 7 7 3 | 2 6 1 1 | 43 41 | 7873 | 0.036719 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9717
|
||
|
||
Printed all single excitations greater than 0.197044
|
||
|
||
Printed all double excitations greater than 0.034259
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 22842
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 41
|
||
Start vector guessed from diagonal
|
||
... selected element no. 42
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5480307884 14.9126763430
|
||
2 1.1935242842 32.4774478607
|
||
3 1.2787529939 34.7966390268
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -197.561458980893093
|
||
@@ 3 2 -196.915965485152412
|
||
@@ 3 3 -196.830736775424526
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9127 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9673 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3328 % / 0.7000 %
|
||
|
||
||T1||/||T2|| : 9.7893
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 41 | | 0.988700 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | -0.032660 |
|
||
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | -0.036322 |
|
||
| 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | -0.029846 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9904
|
||
|
||
|
||
Printed all single excitations greater than 0.198965
|
||
|
||
|
||
Printed all double excitations greater than 0.020325
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.4774 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3700 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1974 % / 0.4327 %
|
||
|
||
||T1||/||T2|| : 12.5587
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.266609 |
|
||
| 3 1 | 1 2 | 8 | | 0.239420 |
|
||
| 5 7 | 2 1 | 42 | | 0.860887 |
|
||
| 5 7 | 3 1 | 43 | | -0.337968 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 5 13 1 1 | 35 53 | (-) 2843 | -0.016246 |
|
||
| 5 5 7 5 | 2 13 1 1 | 42 53 | (-) 2850 | -0.016808 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9921
|
||
|
||
|
||
Printed all single excitations greater than 0.199369
|
||
|
||
|
||
Printed all double excitations greater than 0.015875
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.7966 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0633 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2819 % / 0.6548 %
|
||
|
||
||T1||/||T2|| : 10.2840
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 8 | | 0.929883 |
|
||
| 5 7 | 2 1 | 42 | | -0.234680 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 7 1 | 5 10 1 1 | 45 10 | (+) 531 | 0.019829 |
|
||
| 5 1 7 1 | 5 10 1 1 | 45 10 | (-) 531 | -0.022938 |
|
||
| 5 1 7 1 | 12 10 1 1 | 52 10 | (+) 538 | 0.019690 |
|
||
| 5 1 7 1 | 12 10 1 1 | 52 10 | (-) 538 | -0.025135 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9600
|
||
|
||
|
||
Printed all single excitations greater than 0.199061
|
||
|
||
|
||
Printed all double excitations greater than 0.019356
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 10938
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 24
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9204375779 25.0463805726
|
||
2 0.9253038420 25.1787983551
|
||
3 1.4202142829 38.6459965126
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -197.189052191464214
|
||
@@ 4 2 -197.184185927349859
|
||
@@ 4 3 -196.689275486425913
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.0464 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7905 %
|
||
|
||
Double Excitation Contribution : 2.2095 %
|
||
|
||
||T1||/||T2|| : 6.6528
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | 0.696721 |
|
||
| 7 6 | 1 1 | 24 | | -0.696721 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.038168 |
|
||
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | -0.038168 |
|
||
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | 0.038168 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | 0.038168 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9883
|
||
|
||
Printed all single excitations greater than 0.197778
|
||
|
||
Printed all double excitations greater than 0.029729
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.1788 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6225 %
|
||
|
||
Double Excitation Contribution : 2.3775 %
|
||
|
||
||T1||/||T2|| : 6.4079
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | 0.696791 |
|
||
| 7 6 | 1 1 | 24 | | 0.696791 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.044505 |
|
||
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.040064 |
|
||
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | 0.040064 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | 0.044505 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
Printed all single excitations greater than 0.197608
|
||
|
||
Printed all double excitations greater than 0.030838
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.6460 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7119 %
|
||
|
||
Double Excitation Contribution : 4.2881 %
|
||
|
||
||T1||/||T2|| : 4.7244
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.690298 |
|
||
| 3 2 | 1 1 | 7 | | 0.690298 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 6 13 1 1 | 19 13 | 3379 | 0.045779 |
|
||
| 8 1 5 1 | 1 13 1 2 | 21 26 | 3862 | 0.045779 |
|
||
| 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | -0.044744 |
|
||
| 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | -0.044744 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9804
|
||
|
||
Printed all single excitations greater than 0.195665
|
||
|
||
Printed all double excitations greater than 0.041416
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 21839
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 24
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8974407455 24.4206049309
|
||
2 0.9213087470 25.0700862899
|
||
3 1.4066786805 38.2776740360
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -197.212049023849858
|
||
@@ 4 2 -197.188181022356900
|
||
@@ 4 3 -196.702811088796665
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4206 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2937 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2095 % / 0.4968 %
|
||
|
||
||T1||/||T2|| : 11.8565
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | 0.700288 |
|
||
| 7 6 | 1 1 | 24 | | 0.700288 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | -0.018063 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | -0.018063 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
|
||
Printed all single excitations greater than 0.199292
|
||
|
||
|
||
Printed all double excitations greater than 0.016809
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.0701 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2182 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2206 % / 0.5612 %
|
||
|
||
||T1||/||T2|| : 11.2655
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | -0.701901 |
|
||
| 7 6 | 1 1 | 24 | | 0.701901 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | -0.021473 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.021473 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
|
||
Printed all single excitations greater than 0.199217
|
||
|
||
|
||
Printed all double excitations greater than 0.017684
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.2777 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6142 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3960 % / 0.9898 %
|
||
|
||
||T1||/||T2|| : 8.4357
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.698580 |
|
||
| 3 2 | 1 1 | 7 | | 0.698580 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | 0.005161 |
|
||
| 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.005856 |
|
||
| 8 2 6 1 | 3 1 1 1 | 40 1 | (-) 40 | 0.005710 |
|
||
| 8 2 6 1 | 2 1 1 2 | 39 8 | (+) 417 | 0.011658 |
|
||
| 8 2 6 1 | 3 1 1 2 | 40 8 | (+) 418 | -0.011650 |
|
||
| 5 2 7 1 | 2 1 1 2 | 42 8 | (+) 420 | -0.004935 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 757 | 0.005856 |
|
||
| 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 1027 | 0.005161 |
|
||
| 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 935 | -0.005594 |
|
||
| 4 1 2 2 | 1 6 1 1 | 15 20 | (+) 1041 | -0.007357 |
|
||
| 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 1041 | -0.005594 |
|
||
| 8 1 6 2 | 2 4 1 1 | 39 18 | (-) 957 | 0.004980 |
|
||
| 3 5 1 6 | 1 5 2 1 | 8 42 | (+) 2222 | 0.011658 |
|
||
| 3 5 1 6 | 1 6 1 1 | 1 43 | (-) 2269 | -0.005710 |
|
||
| 3 5 1 6 | 1 6 2 1 | 8 43 | (+) 2276 | -0.011650 |
|
||
| 3 5 1 6 | 1 8 2 1 | 8 45 | (+) 2384 | -0.004935 |
|
||
| 4 5 2 6 | 1 5 1 1 | 15 42 | (-) 2229 | -0.004980 |
|
||
| 4 1 1 1 | 2 13 2 1 | 5 13 | (+) 3365 | -0.006476 |
|
||
| 4 1 1 1 | 2 13 2 1 | 5 13 | (-) 3365 | 0.009224 |
|
||
| 4 1 1 1 | 3 13 2 1 | 6 13 | (-) 3366 | 0.004925 |
|
||
| 4 1 1 1 | 1 13 1 2 | 1 26 | (-) 3842 | 0.004925 |
|
||
| 4 1 1 1 | 2 13 1 2 | 2 26 | (-) 3843 | 0.005141 |
|
||
| 3 1 2 1 | 1 13 1 1 | 7 13 | (-) 3367 | 0.005141 |
|
||
| 3 1 2 1 | 4 12 1 2 | 10 25 | (+) 3814 | -0.005319 |
|
||
| 3 1 2 1 | 4 12 1 2 | 10 25 | (-) 3814 | 0.008808 |
|
||
| 3 1 2 1 | 5 12 1 2 | 11 25 | (+) 3815 | 0.007906 |
|
||
| 3 1 2 1 | 5 12 1 2 | 11 25 | (-) 3815 | -0.009250 |
|
||
| 2 1 3 1 | 2 12 1 1 | 15 12 | (+) 3338 | -0.005319 |
|
||
| 2 1 3 1 | 2 12 1 1 | 15 12 | (-) 3338 | 0.008808 |
|
||
| 2 1 3 1 | 3 12 1 1 | 16 12 | (+) 3339 | 0.007906 |
|
||
| 2 1 3 1 | 3 12 1 1 | 16 12 | (-) 3339 | -0.009250 |
|
||
| 2 1 3 1 | 6 13 1 1 | 19 13 | (+) 3379 | 0.006426 |
|
||
| 2 1 3 1 | 6 13 1 1 | 19 13 | (-) 3379 | -0.023127 |
|
||
| 2 1 3 1 | 7 13 1 1 | 20 13 | (-) 3380 | 0.005653 |
|
||
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 3454 | -0.005812 |
|
||
| 2 1 3 1 | 1 13 1 2 | 14 26 | (+) 3855 | 0.019131 |
|
||
| 2 1 3 1 | 1 13 1 2 | 14 26 | (-) 3855 | -0.020871 |
|
||
| 2 1 3 1 | 2 13 1 2 | 15 26 | (+) 3856 | -0.005256 |
|
||
| 8 1 5 1 | 3 12 1 2 | 23 25 | (-) 3827 | 0.012394 |
|
||
| 8 1 5 1 | 1 13 1 2 | 21 26 | (+) 3862 | 0.006426 |
|
||
| 8 1 5 1 | 1 13 1 2 | 21 26 | (-) 3862 | -0.023127 |
|
||
| 8 1 5 1 | 2 13 1 2 | 22 26 | (-) 3863 | 0.005653 |
|
||
| 7 1 6 1 | 5 12 1 1 | 28 12 | (-) 3351 | 0.013071 |
|
||
| 7 1 6 1 | 3 13 1 1 | 26 13 | (+) 3386 | 0.019131 |
|
||
| 7 1 6 1 | 3 13 1 1 | 26 13 | (-) 3386 | -0.020871 |
|
||
| 7 1 6 1 | 4 13 1 1 | 27 13 | (+) 3387 | -0.005256 |
|
||
| 7 1 6 1 | 7 12 1 2 | 30 25 | (-) 3834 | 0.013071 |
|
||
| 6 1 7 1 | 5 12 1 1 | 35 12 | (-) 3358 | 0.012394 |
|
||
| 6 1 7 1 | 7 12 1 1 | 37 12 | (+) 3360 | -0.006438 |
|
||
| 6 1 7 1 | 7 12 1 2 | 37 25 | (+) 3841 | -0.006476 |
|
||
| 6 1 7 1 | 7 12 1 2 | 37 25 | (-) 3841 | 0.009224 |
|
||
| 3 2 2 2 | 2 2 1 1 | 8 28 | (+) 3923 | -0.005812 |
|
||
| 3 2 2 2 | 5 3 1 1 | 11 29 | (+) 3963 | 0.006438 |
|
||
| 4 5 1 5 | 1 4 1 1 | 1 44 | (+) 4508 | -0.005176 |
|
||
| 3 5 2 5 | 1 4 1 1 | 7 44 | (+) 4514 | -0.012465 |
|
||
| 4 6 1 6 | 3 3 1 1 | 3 57 | (+) 4991 | -0.005176 |
|
||
| 6 6 7 6 | 2 2 1 1 | 32 56 | (+) 4983 | -0.012465 |
|
||
| 3 5 6 1 | 4 13 1 1 | 27 13 | (-) 8819 | -0.005211 |
|
||
| 3 5 6 1 | 6 12 1 2 | 29 26 | (-) 9302 | -0.005727 |
|
||
| 2 5 7 1 | 4 13 1 1 | 34 13 | (-) 8826 | -0.005727 |
|
||
| 2 5 7 1 | 6 12 1 2 | 36 26 | (-) 9309 | -0.005211 |
|
||
| 8 1 1 5 | 2 3 1 1 | 2 45 | (+) 9978 | -0.012002 |
|
||
| 8 1 1 5 | 2 3 1 1 | 2 45 | (-) 9978 | 0.014562 |
|
||
| 7 1 2 5 | 6 2 1 1 | 12 44 | (-) 9951 | 0.010865 |
|
||
| 7 1 2 5 | 7 2 1 1 | 13 44 | (-) 9952 | -0.010577 |
|
||
| 6 1 3 5 | 2 2 1 1 | 15 44 | (-) 9954 | -0.005664 |
|
||
| 6 1 3 5 | 2 3 1 1 | 15 45 | (-) 9991 | 0.018405 |
|
||
| 6 1 3 5 | 3 3 1 1 | 16 45 | (-) 9992 | -0.014971 |
|
||
| 6 1 3 5 | 4 3 1 1 | 17 45 | (-) 9993 | 0.006054 |
|
||
| 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | 0.014237 |
|
||
| 4 1 5 5 | 3 3 1 1 | 23 45 | (+) 9999 | 0.011800 |
|
||
| 4 1 5 5 | 3 3 1 1 | 23 45 | (-) 9999 | -0.012936 |
|
||
| 3 1 6 5 | 2 2 1 1 | 25 44 | (-) 9964 | -0.015809 |
|
||
| 3 1 6 5 | 1 3 1 1 | 24 45 | (+) 10000 | -0.004887 |
|
||
| 3 1 6 5 | 1 3 1 1 | 24 45 | (-) 10000 | 0.005433 |
|
||
| 2 1 7 5 | 4 1 1 1 | 34 43 | (-) 9936 | 0.004751 |
|
||
| 2 1 7 5 | 6 1 1 1 | 36 43 | (-) 9938 | 0.010445 |
|
||
| 2 1 7 5 | 2 2 1 1 | 32 44 | (-) 9971 | -0.012689 |
|
||
| 8 2 1 6 | 1 2 1 1 | 1 57 | (-) 10421 | 0.010445 |
|
||
| 8 2 1 6 | 1 3 2 1 | 4 58 | (+) 10461 | -0.012002 |
|
||
| 8 2 1 6 | 1 3 2 1 | 4 58 | (-) 10461 | 0.014562 |
|
||
| 7 2 2 6 | 6 5 1 1 | 12 60 | (+) 10543 | -0.011800 |
|
||
| 7 2 2 6 | 1 7 1 1 | 7 62 | (+) 10612 | 0.004887 |
|
||
| 6 2 3 6 | 1 2 1 1 | 14 57 | (-) 10434 | 0.010865 |
|
||
| 6 2 3 6 | 2 2 1 1 | 15 57 | (-) 10435 | -0.010577 |
|
||
| 6 2 3 6 | 4 2 1 1 | 17 57 | (-) 10437 | -0.005664 |
|
||
| 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | 0.014237 |
|
||
| 6 2 3 6 | 5 3 1 1 | 18 58 | (-) 10475 | -0.012936 |
|
||
| 6 2 3 6 | 6 3 1 1 | 19 58 | (-) 10476 | 0.005433 |
|
||
| 3 2 6 6 | 4 2 1 1 | 27 57 | (-) 10447 | -0.012689 |
|
||
| 3 2 6 6 | 1 3 1 1 | 24 58 | (-) 10481 | 0.018405 |
|
||
| 3 2 6 6 | 2 3 1 1 | 25 58 | (-) 10482 | -0.014971 |
|
||
| 3 2 6 6 | 3 3 1 1 | 26 58 | (-) 10483 | 0.006054 |
|
||
| 2 2 7 6 | 6 1 1 1 | 36 56 | (-) 10419 | 0.004751 |
|
||
| 2 2 7 6 | 4 2 1 1 | 34 57 | (-) 10454 | -0.015809 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9933
|
||
|
||
|
||
Printed all single excitations greater than 0.198609
|
||
|
||
|
||
Printed all double excitations greater than 0.004709
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11962
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 56
|
||
Start vector guessed from diagonal
|
||
... selected element no. 63
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6469132221 17.6034042366
|
||
2 0.6847600530 18.6332688942
|
||
3 1.1932543429 32.4701023859
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -197.462576547248290
|
||
@@ 5 2 -197.424729716317188
|
||
@@ 5 3 -196.916235426390131
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6034 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6197 %
|
||
|
||
Double Excitation Contribution : 2.3803 %
|
||
|
||
||T1||/||T2|| : 6.4041
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | -0.697798 |
|
||
| 3 7 | 1 1 | 63 | | 0.697798 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | -0.034698 |
|
||
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | 0.039557 |
|
||
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.044930 |
|
||
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.039557 |
|
||
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | 0.034698 |
|
||
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.044930 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9917
|
||
|
||
Printed all single excitations greater than 0.197605
|
||
|
||
Printed all double excitations greater than 0.030856
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6333 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3632 %
|
||
|
||
Double Excitation Contribution : 2.6368 %
|
||
|
||
||T1||/||T2|| : 6.0766
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | 0.696115 |
|
||
| 3 7 | 1 1 | 63 | | 0.696115 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | 0.035390 |
|
||
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.040436 |
|
||
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.045723 |
|
||
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.040436 |
|
||
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | 0.035390 |
|
||
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.045723 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
Printed all single excitations greater than 0.197346
|
||
|
||
Printed all double excitations greater than 0.032476
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.4701 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4811 %
|
||
|
||
Double Excitation Contribution : 3.5189 %
|
||
|
||
||T1||/||T2|| : 5.2362
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 15 | | 0.967467 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 15 | 967 | 0.050701 |
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | -0.043898 |
|
||
| 7 1 3 1 | 6 2 1 2 | 41 15 | 1007 | 0.064178 |
|
||
| 1 1 5 1 | 6 2 1 2 | 48 15 | 1014 | 0.064178 |
|
||
| 3 1 7 1 | 7 1 1 2 | 69 14 | 966 | -0.043136 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
Printed all single excitations greater than 0.196450
|
||
|
||
Printed all double excitations greater than 0.037518
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 23855
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 56
|
||
Start vector guessed from diagonal
|
||
... selected element no. 63
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6021907865 16.3864448600
|
||
2 0.6304075163 17.1542611362
|
||
3 1.1576569279 31.5014474477
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -197.507298982798602
|
||
@@ 5 2 -197.479082252980618
|
||
@@ 5 3 -196.951832841457758
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3864 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3059 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2410 % / 0.4531 %
|
||
|
||
||T1||/||T2|| : 11.9611
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | 0.699614 |
|
||
| 3 7 | 1 1 | 63 | | 0.699614 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.016717 |
|
||
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.019840 |
|
||
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | -0.016717 |
|
||
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | -0.019840 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9901
|
||
|
||
|
||
Printed all single excitations greater than 0.199305
|
||
|
||
|
||
Printed all double excitations greater than 0.016663
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1543 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2264 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2352 % / 0.5385 %
|
||
|
||
||T1||/||T2|| : 11.3253
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | 0.702859 |
|
||
| 3 7 | 1 1 | 63 | | -0.702859 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.020404 |
|
||
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.020404 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9944
|
||
|
||
|
||
Printed all single excitations greater than 0.199225
|
||
|
||
|
||
Printed all double excitations greater than 0.017591
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.5014 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9044 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3913 % / 0.7043 %
|
||
|
||
||T1||/||T2|| : 9.5014
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 15 | | 0.957629 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 6 2 1 2 | 41 15 | (+) 1007 | 0.027729 |
|
||
| 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.030879 |
|
||
| 1 1 5 1 | 6 2 1 2 | 48 15 | (+) 1014 | 0.027729 |
|
||
| 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.030879 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9594
|
||
|
||
|
||
Printed all single excitations greater than 0.198901
|
||
|
||
|
||
Printed all double excitations greater than 0.020934
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11448
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
Start vector guessed from diagonal
|
||
... selected element no. 40
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5972091928 16.2508887977
|
||
2 0.7370269226 20.0555227647
|
||
3 1.3479894026 36.6806575438
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -197.512280576578121
|
||
@@ 6 2 -197.372462846702433
|
||
@@ 6 3 -196.761500366777767
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2509 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5216 %
|
||
|
||
Double Excitation Contribution : 2.4784 %
|
||
|
||
||T1||/||T2|| : 6.2729
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 39 | | 0.975809 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.036304 |
|
||
| 5 5 2 5 | 12 9 1 1 | 26 49 | 6344 | -0.032204 |
|
||
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | 0.059580 |
|
||
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | 0.048649 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9800
|
||
|
||
Printed all single excitations greater than 0.197506
|
||
|
||
Printed all double excitations greater than 0.031486
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0555 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1655 %
|
||
|
||
Double Excitation Contribution : 2.8345 %
|
||
|
||
||T1||/||T2|| : 5.8549
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 40 | | 0.972936 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | 0.070968 |
|
||
| 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | 0.059334 |
|
||
| 5 5 2 5 | 7 10 1 1 | 21 50 | 6393 | 0.036446 |
|
||
| 2 5 5 5 | 2 10 1 1 | 33 50 | 6405 | -0.036871 |
|
||
| 1 5 6 5 | 9 10 1 1 | 47 50 | 6419 | -0.033940 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
Printed all single excitations greater than 0.197145
|
||
|
||
Printed all double excitations greater than 0.033672
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.6807 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8465 %
|
||
|
||
Double Excitation Contribution : 5.1535 %
|
||
|
||
||T1||/||T2|| : 4.2900
|
||
|
||
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 | 15 | | 0.967262 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 2 | 4 9 1 1 | 32 23 | 1550 | 0.047693 |
|
||
| 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.049259 |
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.062087 |
|
||
| 6 1 1 1 | 7 6 1 2 | 7 19 | 4705 | -0.046613 |
|
||
| 5 1 2 1 | 7 6 1 2 | 21 19 | 4719 | -0.047624 |
|
||
| 2 1 5 1 | 4 6 1 2 | 35 19 | 4733 | 0.081745 |
|
||
| 1 1 6 1 | 4 6 1 2 | 42 19 | 4740 | 0.071915 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9800
|
||
|
||
Printed all single excitations greater than 0.194778
|
||
|
||
Printed all double excitations greater than 0.045403
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 22842
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
Start vector guessed from diagonal
|
||
... selected element no. 40
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5772677336 15.7082540905
|
||
2 0.7270984368 19.7853549226
|
||
3 1.3360618226 36.3560915835
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -197.532222035749413
|
||
@@ 6 2 -197.382391332516875
|
||
@@ 6 3 -196.773427946712587
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7083 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1917 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2589 % / 0.5494 %
|
||
|
||
||T1||/||T2|| : 11.0775
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 39 | | 0.989714 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | -0.027262 |
|
||
| 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | 0.020996 |
|
||
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | -0.024353 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9906
|
||
|
||
|
||
Printed all single excitations greater than 0.199190
|
||
|
||
|
||
Printed all double excitations greater than 0.017982
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7854 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0825 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2811 % / 0.6364 %
|
||
|
||
||T1||/||T2|| : 10.3921
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 40 | | 0.988865 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | -0.032649 |
|
||
| 6 5 1 5 | 7 11 2 1 | 14 51 | (+) 6440 | 0.026176 |
|
||
| 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | -0.029851 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9902
|
||
|
||
|
||
Printed all single excitations greater than 0.199080
|
||
|
||
|
||
Printed all double excitations greater than 0.019157
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.3561 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2129 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5650 % / 1.2221 %
|
||
|
||
||T1||/||T2|| : 7.4132
|
||
|
||
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 | 15 | | 0.973130 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.028751 |
|
||
| 2 1 5 1 | 4 6 1 2 | 35 19 | (-) 4733 | -0.040099 |
|
||
| 1 1 6 1 | 4 6 1 2 | 42 19 | (+) 4740 | 0.032829 |
|
||
| 1 1 6 1 | 4 6 1 2 | 42 19 | (-) 4740 | -0.035643 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
|
||
Printed all single excitations greater than 0.198205
|
||
|
||
|
||
Printed all double excitations greater than 0.026737
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11448
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 42
|
||
Start vector guessed from diagonal
|
||
... selected element no. 43
|
||
Start vector guessed from diagonal
|
||
... selected element no. 18
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5972091928 16.2508887977
|
||
2 0.7370269226 20.0555227647
|
||
3 1.3479894026 36.6806575438
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -197.512280576578149
|
||
@@ 7 2 -197.372462846702462
|
||
@@ 7 3 -196.761500366777767
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2509 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5216 %
|
||
|
||
Double Excitation Contribution : 2.4784 %
|
||
|
||
||T1||/||T2|| : 6.2729
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 42 | | 0.975809 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 5 | 7 13 1 1 | 7 53 | 8539 | -0.032204 |
|
||
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.036304 |
|
||
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | 0.048649 |
|
||
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | 0.059580 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9800
|
||
|
||
Printed all single excitations greater than 0.197506
|
||
|
||
Printed all double excitations greater than 0.031486
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0555 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1655 %
|
||
|
||
Double Excitation Contribution : 2.8345 %
|
||
|
||
||T1||/||T2|| : 5.8549
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 43 | | 0.972936 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 5 | 2 14 2 1 | 9 54 | 8595 | 0.036446 |
|
||
| 5 5 3 5 | 11 14 1 1 | 28 54 | 8614 | -0.036871 |
|
||
| 3 5 5 5 | 4 14 1 1 | 35 54 | 8621 | -0.033940 |
|
||
| 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | 0.059334 |
|
||
| 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | 0.070968 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
Printed all single excitations greater than 0.197145
|
||
|
||
Printed all double excitations greater than 0.033672
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.6807 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8465 %
|
||
|
||
Double Excitation Contribution : 5.1535 %
|
||
|
||
||T1||/||T2|| : 4.2900
|
||
|
||
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 | 18 | | 0.967262 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 7 3 | 6 11 1 1 | 68 28 | 1931 | 0.047693 |
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.062087 |
|
||
| 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.049259 |
|
||
| 7 1 1 1 | 2 10 1 2 | 2 23 | 6914 | -0.046613 |
|
||
| 7 1 1 1 | 2 10 2 2 | 9 23 | 6921 | -0.047624 |
|
||
| 5 1 3 1 | 6 10 1 2 | 23 23 | 6935 | 0.071915 |
|
||
| 5 1 3 1 | 13 10 1 2 | 30 23 | 6942 | 0.081745 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9800
|
||
|
||
Printed all single excitations greater than 0.194778
|
||
|
||
Printed all double excitations greater than 0.045403
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 22842
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 42
|
||
Start vector guessed from diagonal
|
||
... selected element no. 43
|
||
Start vector guessed from diagonal
|
||
... selected element no. 18
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5772677336 15.7082540905
|
||
2 0.7270984368 19.7853549226
|
||
3 1.3360618226 36.3560915835
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -197.532222035749442
|
||
@@ 7 2 -197.382391332516903
|
||
@@ 7 3 -196.773427946712587
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7083 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1917 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2589 % / 0.5494 %
|
||
|
||
||T1||/||T2|| : 11.0775
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 42 | | 0.989714 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | -0.020996 |
|
||
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | -0.024353 |
|
||
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | -0.027262 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9906
|
||
|
||
|
||
Printed all single excitations greater than 0.199190
|
||
|
||
|
||
Printed all double excitations greater than 0.017982
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7854 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0825 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2811 % / 0.6364 %
|
||
|
||
||T1||/||T2|| : 10.3921
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 43 | | 0.988865 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 7 2 6 | 2 5 1 1 | 16 28 | (+) 5200 | -0.026176 |
|
||
| 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | -0.029851 |
|
||
| 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | -0.032649 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9902
|
||
|
||
|
||
Printed all single excitations greater than 0.199080
|
||
|
||
|
||
Printed all double excitations greater than 0.019157
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.3561 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2129 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5650 % / 1.2221 %
|
||
|
||
||T1||/||T2|| : 7.4132
|
||
|
||
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 | 18 | | 0.973130 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.028751 |
|
||
| 5 1 3 1 | 6 10 1 2 | 23 23 | (+) 6935 | 0.032829 |
|
||
| 5 1 3 1 | 6 10 1 2 | 23 23 | (-) 6935 | -0.035643 |
|
||
| 5 1 3 1 | 13 10 1 2 | 30 23 | (-) 6942 | -0.040099 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
|
||
Printed all single excitations greater than 0.198205
|
||
|
||
|
||
Printed all double excitations greater than 0.026737
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 10938
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 24
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6469131974 17.6034035658
|
||
2 0.6506627903 17.7054351770
|
||
3 1.6991046642 46.2349898296
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -197.462576571900343
|
||
@@ 8 2 -197.458826979066629
|
||
@@ 8 3 -196.410385105162305
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6034 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6197 %
|
||
|
||
Double Excitation Contribution : 2.3803 %
|
||
|
||
||T1||/||T2|| : 6.4041
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.697793 |
|
||
| 3 6 | 1 1 | 24 | | 0.697804 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.041749 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.037880 |
|
||
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | 0.037879 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.041748 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9901
|
||
|
||
Printed all single excitations greater than 0.197605
|
||
|
||
Printed all double excitations greater than 0.030856
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7054 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6810 %
|
||
|
||
Double Excitation Contribution : 2.3190 %
|
||
|
||
||T1||/||T2|| : 6.4901
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.697900 |
|
||
| 3 6 | 1 1 | 24 | | -0.697900 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.041672 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | -0.036207 |
|
||
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | 0.036206 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.041672 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9901
|
||
|
||
Printed all single excitations greater than 0.197667
|
||
|
||
Printed all double excitations greater than 0.030457
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 46.2350 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7294 %
|
||
|
||
Double Excitation Contribution : 4.2706 %
|
||
|
||
||T1||/||T2|| : 4.7345
|
||
|
||
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 | 14 | | 0.690827 |
|
||
| 7 2 | 1 1 | 7 | | 0.691064 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 7 6 6 | 3 7 1 1 | 58 30 | 2059 | -0.041486 |
|
||
| 1 6 5 7 | 6 4 1 1 | 48 34 | 2325 | -0.041457 |
|
||
| 6 1 3 1 | 6 13 1 1 | 19 13 | 8848 | 0.048944 |
|
||
| 6 1 3 1 | 1 13 1 2 | 14 26 | 9324 | 0.043879 |
|
||
| 4 1 5 1 | 1 13 1 2 | 21 26 | 9331 | 0.048927 |
|
||
| 3 1 6 1 | 3 13 1 1 | 26 13 | 8855 | 0.043896 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
Printed all single excitations greater than 0.195683
|
||
|
||
Printed all double excitations greater than 0.041331
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 21839
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 24
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6304075369 17.1542616960
|
||
2 0.6526534766 17.7596045069
|
||
3 1.6846462185 45.8415555105
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -197.479082232408729
|
||
@@ 8 2 -197.456836292759220
|
||
@@ 8 3 -196.424843550792758
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1543 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2264 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2352 % / 0.5384 %
|
||
|
||
||T1||/||T2|| : 11.3253
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.702859 |
|
||
| 3 6 | 1 1 | 24 | | 0.702859 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.019861 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.017922 |
|
||
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | -0.017922 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.019861 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9947
|
||
|
||
|
||
Printed all single excitations greater than 0.199225
|
||
|
||
|
||
Printed all double excitations greater than 0.017591
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7596 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1729 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2503 % / 0.5768 %
|
||
|
||
||T1||/||T2|| : 10.9501
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | -0.703231 |
|
||
| 3 6 | 1 1 | 24 | | 0.703231 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.020224 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.019062 |
|
||
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.019062 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.020224 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9953
|
||
|
||
|
||
Printed all single excitations greater than 0.199171
|
||
|
||
|
||
Printed all double excitations greater than 0.018189
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 45.8416 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6196 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3905 % / 0.9899 %
|
||
|
||
||T1||/||T2|| : 8.4523
|
||
|
||
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 | 14 | | 0.700690 |
|
||
| 7 2 | 1 1 | 7 | | 0.700690 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 10 1 2 1 | 24 1 | (-) 24 | -0.004702 |
|
||
| 6 4 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.004702 |
|
||
| 6 4 2 1 | 1 2 1 1 | 29 2 | (-) 98 | -0.010316 |
|
||
| 7 4 3 1 | 1 2 1 1 | 36 2 | (-) 105 | -0.010316 |
|
||
| 5 3 1 2 | 13 3 2 1 | 27 9 | (+) 579 | -0.011438 |
|
||
| 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | -0.010779 |
|
||
| 5 3 1 2 | 2 4 1 1 | 2 10 | (+) 623 | 0.011536 |
|
||
| 5 3 1 2 | 2 4 1 1 | 2 10 | (-) 623 | 0.010369 |
|
||
| 5 3 1 2 | 7 5 1 1 | 7 11 | (+) 697 | 0.004925 |
|
||
| 5 3 1 2 | 7 5 1 1 | 7 11 | (-) 697 | 0.005603 |
|
||
| 6 3 2 2 | 6 3 1 1 | 34 9 | (+) 586 | -0.011438 |
|
||
| 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | -0.010779 |
|
||
| 3 3 7 2 | 2 3 1 1 | 64 9 | (+) 616 | 0.011536 |
|
||
| 3 3 7 2 | 2 3 1 1 | 64 9 | (-) 616 | 0.010369 |
|
||
| 3 3 7 2 | 7 4 1 1 | 69 10 | (+) 690 | 0.004925 |
|
||
| 3 3 7 2 | 7 4 1 1 | 69 10 | (-) 690 | 0.005603 |
|
||
| 5 2 1 3 | 11 3 2 1 | 25 16 | (+) 1060 | -0.006384 |
|
||
| 5 2 1 3 | 11 3 2 1 | 25 16 | (-) 1060 | 0.014007 |
|
||
| 5 2 1 3 | 8 7 1 1 | 8 20 | (-) 1319 | 0.010838 |
|
||
| 5 2 1 3 | 1 7 2 1 | 15 20 | (-) 1326 | 0.014007 |
|
||
| 6 2 2 3 | 4 3 1 1 | 32 16 | (-) 1067 | 0.010838 |
|
||
| 2 2 6 3 | 5 6 1 1 | 60 19 | (+) 1302 | 0.014529 |
|
||
| 2 2 6 3 | 7 6 1 1 | 62 19 | (+) 1304 | 0.005406 |
|
||
| 2 8 6 5 | 5 3 1 1 | 60 23 | (+) 1578 | -0.011871 |
|
||
| 2 8 6 5 | 5 3 1 1 | 60 23 | (-) 1578 | -0.014484 |
|
||
| 3 8 7 5 | 5 3 1 1 | 67 23 | (+) 1585 | -0.011871 |
|
||
| 3 8 7 5 | 5 3 1 1 | 67 23 | (-) 1585 | -0.014484 |
|
||
| 2 7 6 6 | 3 7 1 1 | 58 30 | (-) 2059 | -0.020833 |
|
||
| 3 7 7 6 | 3 7 1 1 | 65 30 | (+) 2066 | -0.016318 |
|
||
| 3 7 7 6 | 3 7 1 1 | 65 30 | (-) 2066 | -0.016655 |
|
||
| 5 6 1 7 | 9 1 1 1 | 9 31 | (-) 2079 | 0.005633 |
|
||
| 5 6 1 7 | 2 1 2 1 | 16 31 | (+) 2086 | 0.005330 |
|
||
| 5 6 1 7 | 2 1 2 1 | 16 31 | (-) 2086 | 0.006349 |
|
||
| 5 6 1 7 | 12 1 2 1 | 26 31 | (-) 2096 | 0.014748 |
|
||
| 5 6 1 7 | 1 2 1 1 | 1 32 | (+) 2140 | -0.004916 |
|
||
| 5 6 1 7 | 1 2 1 1 | 1 32 | (-) 2140 | -0.005365 |
|
||
| 5 6 1 7 | 9 5 1 1 | 9 35 | (-) 2355 | 0.012637 |
|
||
| 5 6 1 7 | 2 5 2 1 | 16 35 | (-) 2362 | 0.014748 |
|
||
| 6 6 2 7 | 5 1 1 1 | 33 31 | (+) 2103 | 0.011643 |
|
||
| 6 6 2 7 | 5 1 1 1 | 33 31 | (-) 2103 | 0.012637 |
|
||
| 7 6 3 7 | 6 4 1 1 | 41 34 | (-) 2318 | -0.016655 |
|
||
| 1 6 5 7 | 6 4 1 1 | 48 34 | (-) 2325 | -0.020833 |
|
||
| 1 6 5 7 | 4 5 1 1 | 46 35 | (-) 2392 | -0.005365 |
|
||
| 1 6 5 7 | 11 5 1 1 | 53 35 | (-) 2399 | -0.006006 |
|
||
| 2 6 6 7 | 6 4 1 1 | 61 34 | (+) 2338 | 0.005330 |
|
||
| 2 6 6 7 | 6 4 1 1 | 61 34 | (-) 2338 | 0.006349 |
|
||
| 3 6 7 7 | 1 1 1 1 | 63 31 | (-) 2133 | -0.006006 |
|
||
| 3 6 7 7 | 6 4 1 1 | 68 34 | (+) 2345 | 0.005435 |
|
||
| 3 6 7 7 | 6 4 1 1 | 68 34 | (-) 2345 | 0.005633 |
|
||
| 5 3 2 1 | 1 1 1 1 | 15 1 | (-) 2568 | -0.005827 |
|
||
| 5 3 2 1 | 6 1 1 1 | 20 1 | (-) 2573 | -0.005245 |
|
||
| 1 3 6 1 | 5 1 1 1 | 43 1 | (-) 2596 | 0.005809 |
|
||
| 8 4 3 2 | 3 1 1 1 | 31 15 | (+) 3340 | 0.007098 |
|
||
| 8 2 2 1 | 3 1 1 1 | 17 1 | (-) 5486 | 0.005245 |
|
||
| 5 2 3 1 | 11 1 1 1 | 28 1 | (-) 5497 | -0.005827 |
|
||
| 4 2 6 1 | 2 1 1 1 | 40 1 | (-) 5509 | 0.005809 |
|
||
| 5 1 3 2 | 14 4 1 1 | 31 18 | (+) 6418 | 0.007098 |
|
||
| 8 1 1 1 | 2 13 2 1 | 5 13 | (-) 8834 | 0.009857 |
|
||
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9312 | 0.006045 |
|
||
| 7 1 2 1 | 1 13 1 1 | 7 13 | (-) 8836 | 0.006045 |
|
||
| 7 1 2 1 | 4 12 1 2 | 10 25 | (+) 9283 | -0.006418 |
|
||
| 7 1 2 1 | 4 12 1 2 | 10 25 | (-) 9283 | 0.007203 |
|
||
| 7 1 2 1 | 5 12 1 2 | 11 25 | (+) 9284 | 0.008117 |
|
||
| 7 1 2 1 | 5 12 1 2 | 11 25 | (-) 9284 | -0.010683 |
|
||
| 6 1 3 1 | 2 12 1 1 | 15 12 | (+) 8807 | -0.006418 |
|
||
| 6 1 3 1 | 2 12 1 1 | 15 12 | (-) 8807 | 0.007203 |
|
||
| 6 1 3 1 | 3 12 1 1 | 16 12 | (+) 8808 | 0.008117 |
|
||
| 6 1 3 1 | 3 12 1 1 | 16 12 | (-) 8808 | -0.010683 |
|
||
| 6 1 3 1 | 6 13 1 1 | 19 13 | (-) 8848 | -0.021425 |
|
||
| 6 1 3 1 | 7 13 1 1 | 20 13 | (-) 8849 | 0.006082 |
|
||
| 6 1 3 1 | 1 13 1 2 | 14 26 | (-) 9324 | -0.018882 |
|
||
| 6 1 3 1 | 2 13 1 2 | 15 26 | (+) 9325 | -0.007543 |
|
||
| 6 1 3 1 | 2 13 1 2 | 15 26 | (-) 9325 | 0.004996 |
|
||
| 4 1 5 1 | 3 12 1 2 | 23 25 | (+) 9296 | -0.014529 |
|
||
| 4 1 5 1 | 3 12 1 2 | 23 25 | (-) 9296 | 0.012656 |
|
||
| 4 1 5 1 | 1 13 1 2 | 21 26 | (+) 9331 | 0.006384 |
|
||
| 4 1 5 1 | 1 13 1 2 | 21 26 | (-) 9331 | -0.021425 |
|
||
| 4 1 5 1 | 2 13 1 2 | 22 26 | (-) 9332 | 0.006082 |
|
||
| 3 1 6 1 | 5 12 1 1 | 28 12 | (-) 8820 | 0.014116 |
|
||
| 3 1 6 1 | 3 13 1 1 | 26 13 | (-) 8855 | -0.018882 |
|
||
| 3 1 6 1 | 4 13 1 1 | 27 13 | (+) 8856 | -0.007543 |
|
||
| 3 1 6 1 | 4 13 1 1 | 27 13 | (-) 8856 | 0.004996 |
|
||
| 3 1 6 1 | 2 12 1 2 | 25 25 | (+) 9298 | -0.005406 |
|
||
| 3 1 6 1 | 7 12 1 2 | 30 25 | (-) 9303 | 0.014116 |
|
||
| 2 1 7 1 | 5 12 1 1 | 35 12 | (-) 8827 | 0.012656 |
|
||
| 2 1 7 1 | 7 12 1 2 | 37 25 | (-) 9310 | 0.009857 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 44 | (+) 9977 | -0.005435 |
|
||
| 4 5 5 5 | 3 8 1 1 | 23 48 | (+) 10147 | 0.004916 |
|
||
| 3 5 6 5 | 6 6 1 1 | 29 46 | (+) 10079 | -0.011643 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | (+) 10011 | 0.016318 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9961
|
||
|
||
|
||
Printed all single excitations greater than 0.198615
|
||
|
||
|
||
Printed all double excitations greater than 0.004700
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 68
|
||
Number of t2 amplitudes : 12107
|
||
Total number of amplitudes in ccsd : 12175
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -198.1094897693299970
|
||
Iter. 1: Coupled cluster CCSD energy : -198.1094806274758184
|
||
Iter. 2: Coupled cluster CCSD energy : -198.1134522347568634
|
||
Iter. 3: Coupled cluster CCSD energy : -198.1136840883919774
|
||
Iter. 4: Coupled cluster CCSD energy : -198.1136753096544965
|
||
Iter. 5: Coupled cluster CCSD energy : -198.1136861307462596
|
||
Iter. 6: Coupled cluster CCSD energy : -198.1136858743014670
|
||
Iter. 7: Coupled cluster CCSD energy : -198.1136857862643978
|
||
Iter. 8: Coupled cluster CCSD energy : -198.1136857553430275
|
||
Iter. 9: Coupled cluster CCSD energy : -198.1136857494002470
|
||
|
||
CCSD energy converged to within 0.10D-07 is -198.113685749400
|
||
Final 2-norm of the CC vector function: 1.74579679D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -197.6343914069
|
||
|
||
Total RSTAR energy: -198.1094897693
|
||
|
||
Total CCSD energy: -198.1136857494
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
Gamma-intermediate calculated
|
||
BF-intermediate calculated
|
||
C-intermediate calculated
|
||
D-intermediate calculated
|
||
|
||
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating triplet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
Triplet D and CD intermediate calculated
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+---------------------------+
|
||
! CCSD Excitation Energies !
|
||
+---------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12175
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9246288021 25.1604295850
|
||
2 1.0425046977 28.3679958690
|
||
3 1.2860122109 34.9941723702
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -197.189056947318818
|
||
@@ 1 2 -197.071181051731458
|
||
@@ 1 3 -196.827673538475523
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.1604 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7874 %
|
||
|
||
Double Excitation Contribution : 2.2126 %
|
||
|
||
||T1||/||T2|| : 6.6479
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 55 | | -0.696932 |
|
||
| 7 7 | 1 1 | 62 | | 0.696932 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | -0.047532 |
|
||
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | 0.047532 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9879
|
||
|
||
Printed all single excitations greater than 0.197775
|
||
|
||
Printed all double excitations greater than 0.029750
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.3680 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3066 %
|
||
|
||
Double Excitation Contribution : 2.6934 %
|
||
|
||
||T1||/||T2|| : 6.0106
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 55 | | 0.665893 |
|
||
| 7 7 | 1 1 | 62 | | 0.665893 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.045616 |
|
||
| 7 6 7 6 | 1 1 1 1 | 62 55 | 1946 | 0.064490 |
|
||
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | 0.045616 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9461
|
||
|
||
Printed all single excitations greater than 0.197288
|
||
|
||
Printed all double excitations greater than 0.032823
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.9942 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4499 %
|
||
|
||
Double Excitation Contribution : 3.5501 %
|
||
|
||
||T1||/||T2|| : 5.2123
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.939885 |
|
||
| 1 1 | 2 2 | 15 | | 0.241483 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | -0.039763 |
|
||
| 6 1 6 1 | 1 1 1 2 | 55 14 | 1499 | 0.047916 |
|
||
| 7 1 7 1 | 1 1 1 2 | 62 14 | 1905 | 0.047916 |
|
||
| 2 1 6 5 | 2 1 1 1 | 57 43 | 7658 | 0.039715 |
|
||
| 3 1 7 5 | 2 1 1 1 | 64 43 | 8078 | 0.039715 |
|
||
| 1 1 6 6 | 1 1 1 1 | 39 39 | 9214 | -0.039374 |
|
||
| 1 1 7 7 | 1 1 1 1 | 42 42 | 10822 | -0.039374 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9768
|
||
|
||
Printed all single excitations greater than 0.196418
|
||
|
||
Printed all double excitations greater than 0.037683
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 24282
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8614939891 23.4424439320
|
||
2 0.8974530816 24.4209406147
|
||
3 1.2045666802 32.7779267416
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -197.252191760299127
|
||
@@ 1 2 -197.216232667768793
|
||
@@ 1 3 -196.909119069192769
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.4424 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4200 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2801 % / 0.2999 %
|
||
|
||
||T1||/||T2|| : 13.0930
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 55 | | 0.688081 |
|
||
| 7 7 | 1 1 | 62 | | 0.688081 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | 0.028832 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9735
|
||
|
||
|
||
Printed all single excitations greater than 0.199419
|
||
|
||
|
||
Printed all double excitations greater than 0.015231
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4209 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2839 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1726 % / 0.5435 %
|
||
|
||
||T1||/||T2|| : 11.7746
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 55 | | 0.699702 |
|
||
| 7 7 | 1 1 | 62 | | -0.699702 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | 0.035740 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9902
|
||
|
||
|
||
Printed all single excitations greater than 0.199283
|
||
|
||
|
||
Printed all double excitations greater than 0.016925
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.7779 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0512 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2541 % / 0.6946 %
|
||
|
||
||T1||/||T2|| : 10.2177
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.921696 |
|
||
| 5 5 | 1 1 | 41 | | 0.274260 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 6 1 | 1 1 1 2 | 55 14 | (-) 1499 | 0.023900 |
|
||
| 7 1 7 1 | 1 1 1 2 | 62 14 | (-) 1905 | 0.023900 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9622
|
||
|
||
|
||
Printed all single excitations greater than 0.199049
|
||
|
||
|
||
Printed all double excitations greater than 0.019481
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11448
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5755741565 15.6621695152
|
||
2 1.2475147058 33.9466019682
|
||
3 1.2944451902 35.2236454087
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -197.538111592852033
|
||
@@ 2 2 -196.866171043559660
|
||
@@ 2 3 -196.819240559222777
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6622 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9386 %
|
||
|
||
Double Excitation Contribution : 3.0614 %
|
||
|
||
||T1||/||T2|| : 5.6271
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 38 | | 0.981322 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 5 8 1 1 | 5 48 | 2543 | -0.037891 |
|
||
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.051031 |
|
||
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | 0.077400 |
|
||
| 5 5 6 5 | 10 7 1 1 | 47 47 | 2531 | 0.036988 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | 0.060455 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
Printed all single excitations greater than 0.196915
|
||
|
||
Printed all double excitations greater than 0.034994
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.9466 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1959 %
|
||
|
||
Double Excitation Contribution : 2.8041 %
|
||
|
||
||T1||/||T2|| : 5.8874
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 2 1 | 39 | | 0.900613 |
|
||
| 5 6 | 3 1 | 40 | | -0.317113 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 10 9 1 1 | 47 49 | 2639 | 0.054538 |
|
||
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.048087 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9576
|
||
|
||
Printed all single excitations greater than 0.197176
|
||
|
||
Printed all double excitations greater than 0.033491
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.2236 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3841 %
|
||
|
||
Double Excitation Contribution : 3.6159 %
|
||
|
||
||T1||/||T2|| : 5.1629
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 8 | | 0.960859 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 4 10 1 1 | 4 10 | 490 | -0.056368 |
|
||
| 5 1 6 1 | 8 10 1 1 | 45 10 | 531 | 0.051728 |
|
||
| 8 1 7 1 | 1 10 1 1 | 52 10 | 538 | 0.045815 |
|
||
| 2 7 5 3 | 5 6 1 1 | 36 41 | 7866 | 0.038449 |
|
||
| 1 7 6 3 | 5 6 1 1 | 43 41 | 7873 | 0.038791 |
|
||
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.046935 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9677
|
||
|
||
Printed all single excitations greater than 0.196351
|
||
|
||
Printed all double excitations greater than 0.038031
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 22842
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5541838584 15.0801098927
|
||
2 1.1919589839 32.4348538730
|
||
3 1.2778062608 34.7708771083
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -197.559501891042402
|
||
@@ 2 2 -196.921726765514393
|
||
@@ 2 3 -196.835879488610090
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0801 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0680 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2519 % / 0.6800 %
|
||
|
||
||T1||/||T2|| : 10.3102
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 38 | | 0.988573 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | -0.036160 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | 0.025296 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | -0.030635 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9900
|
||
|
||
|
||
Printed all single excitations greater than 0.199066
|
||
|
||
|
||
Printed all double excitations greater than 0.019308
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.4349 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2783 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1732 % / 0.5485 %
|
||
|
||
||T1||/||T2|| : 11.7287
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | 0.281729 |
|
||
| 2 1 | 1 2 | 8 | | 0.234050 |
|
||
| 5 6 | 2 1 | 39 | | 0.853294 |
|
||
| 5 6 | 3 1 | 40 | | -0.346585 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 10 9 1 1 | 47 49 | (-) 2639 | -0.018676 |
|
||
| 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | 0.017155 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9915
|
||
|
||
|
||
Printed all single excitations greater than 0.199277
|
||
|
||
|
||
Printed all double excitations greater than 0.016991
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.7709 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9862 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2278 % / 0.7860 %
|
||
|
||
||T1||/||T2|| : 9.8813
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 8 | | 0.928504 |
|
||
| 5 6 | 2 1 | 39 | | -0.231204 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 6 1 | 8 10 1 1 | 45 10 | (-) 531 | -0.025385 |
|
||
| 8 1 7 1 | 1 10 1 1 | 52 10 | (-) 538 | -0.022575 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9575
|
||
|
||
|
||
Printed all single excitations greater than 0.198984
|
||
|
||
|
||
Printed all double excitations greater than 0.020137
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11448
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5755741565 15.6621695152
|
||
2 1.2475147058 33.9466019682
|
||
3 1.2944451902 35.2236454087
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -197.538111592852061
|
||
@@ 3 2 -196.866171043559660
|
||
@@ 3 3 -196.819240559222777
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6622 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9386 %
|
||
|
||
Double Excitation Contribution : 3.0614 %
|
||
|
||
||T1||/||T2|| : 5.6271
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 41 | | 0.981322 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.051031 |
|
||
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | 0.060455 |
|
||
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | 0.077400 |
|
||
| 7 5 5 5 | 5 11 1 1 | 35 51 | 2735 | 0.036988 |
|
||
| 5 5 7 5 | 14 11 1 1 | 54 51 | 2754 | -0.037891 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
Printed all single excitations greater than 0.196915
|
||
|
||
Printed all double excitations greater than 0.034994
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.9466 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1959 %
|
||
|
||
Double Excitation Contribution : 2.8041 %
|
||
|
||
||T1||/||T2|| : 5.8874
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 2 1 | 42 | | 0.900613 |
|
||
| 5 7 | 3 1 | 43 | | -0.317113 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 7 5 | 2 13 1 1 | 42 53 | 2850 | 0.054538 |
|
||
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.048087 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9576
|
||
|
||
Printed all single excitations greater than 0.197176
|
||
|
||
Printed all double excitations greater than 0.033491
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.2236 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3841 %
|
||
|
||
Double Excitation Contribution : 3.6159 %
|
||
|
||
||T1||/||T2|| : 5.1629
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 8 | | 0.960859 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 4 10 1 1 | 4 10 | 490 | -0.056368 |
|
||
| 5 1 7 1 | 5 10 1 1 | 45 10 | 531 | 0.045815 |
|
||
| 5 1 7 1 | 12 10 1 1 | 52 10 | 538 | 0.051728 |
|
||
| 3 7 5 3 | 5 6 1 1 | 36 41 | 7866 | 0.038791 |
|
||
| 1 7 7 3 | 2 6 1 1 | 43 41 | 7873 | 0.038449 |
|
||
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.046935 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9677
|
||
|
||
Printed all single excitations greater than 0.196351
|
||
|
||
Printed all double excitations greater than 0.038031
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 22842
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5541838584 15.0801098927
|
||
2 1.1919589839 32.4348538730
|
||
3 1.2778062608 34.7708771083
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -197.559501891042402
|
||
@@ 3 2 -196.921726765514393
|
||
@@ 3 3 -196.835879488610118
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0801 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0680 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2519 % / 0.6800 %
|
||
|
||
||T1||/||T2|| : 10.3102
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 41 | | 0.988573 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | -0.030635 |
|
||
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | -0.036160 |
|
||
| 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | -0.025296 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9900
|
||
|
||
|
||
Printed all single excitations greater than 0.199066
|
||
|
||
|
||
Printed all double excitations greater than 0.019308
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.4349 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2783 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1732 % / 0.5485 %
|
||
|
||
||T1||/||T2|| : 11.7287
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.281729 |
|
||
| 3 1 | 1 2 | 8 | | 0.234050 |
|
||
| 5 7 | 2 1 | 42 | | 0.853294 |
|
||
| 5 7 | 3 1 | 43 | | -0.346585 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 7 5 | 2 13 1 1 | 42 53 | (-) 2850 | -0.018676 |
|
||
| 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | 0.017155 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9915
|
||
|
||
|
||
Printed all single excitations greater than 0.199277
|
||
|
||
|
||
Printed all double excitations greater than 0.016991
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.7709 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9862 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2278 % / 0.7860 %
|
||
|
||
||T1||/||T2|| : 9.8813
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 8 | | 0.928504 |
|
||
| 5 7 | 2 1 | 42 | | -0.231204 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 7 1 | 5 10 1 1 | 45 10 | (-) 531 | -0.022575 |
|
||
| 5 1 7 1 | 12 10 1 1 | 52 10 | (-) 538 | -0.025385 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9575
|
||
|
||
|
||
Printed all single excitations greater than 0.198984
|
||
|
||
|
||
Printed all double excitations greater than 0.020137
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 10938
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9203460738 25.0438906192
|
||
2 0.9246286663 25.1604258913
|
||
3 1.4134280985 38.4613350422
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -197.193339675639947
|
||
@@ 4 2 -197.189057083059936
|
||
@@ 4 3 -196.700257650870668
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.0439 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5140 %
|
||
|
||
Double Excitation Contribution : 2.4860 %
|
||
|
||
||T1||/||T2|| : 6.2630
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | 0.695249 |
|
||
| 7 6 | 1 1 | 24 | | -0.695249 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.042025 |
|
||
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | -0.042025 |
|
||
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | 0.042025 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | 0.042025 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9868
|
||
|
||
Printed all single excitations greater than 0.197498
|
||
|
||
Printed all double excitations greater than 0.031534
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.1604 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2451 %
|
||
|
||
Double Excitation Contribution : 2.7549 %
|
||
|
||
||T1||/||T2|| : 5.9413
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | 0.694996 |
|
||
| 7 6 | 1 1 | 24 | | 0.694996 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.050803 |
|
||
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.044009 |
|
||
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | 0.044009 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | 0.050803 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
Printed all single excitations greater than 0.197226
|
||
|
||
Printed all double excitations greater than 0.033196
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.4613 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.3759 %
|
||
|
||
Double Excitation Contribution : 12.6241 %
|
||
|
||
||T1||/||T2|| : 2.6309
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.659023 |
|
||
| 3 2 | 1 1 | 7 | | 0.659023 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 6 6 | 1 4 1 1 | 39 42 | 7685 | 0.145403 |
|
||
| 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | -0.121915 |
|
||
| 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | -0.134085 |
|
||
| 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | -0.134085 |
|
||
| 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | -0.121915 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
Printed all single excitations greater than 0.186950
|
||
|
||
Printed all double excitations greater than 0.071061
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 21839
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8974551321 24.4209964118
|
||
2 0.9207341756 25.0544514072
|
||
3 1.4055557216 38.2471167680
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -197.216230617262369
|
||
@@ 4 2 -197.192951573809239
|
||
@@ 4 3 -196.708130027834954
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4210 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2839 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1726 % / 0.5435 %
|
||
|
||
||T1||/||T2|| : 11.7750
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | 0.699702 |
|
||
| 7 6 | 1 1 | 24 | | 0.699702 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | -0.019890 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | -0.019890 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9899
|
||
|
||
|
||
Printed all single excitations greater than 0.199283
|
||
|
||
|
||
Printed all double excitations greater than 0.016924
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.0545 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1880 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1789 % / 0.6331 %
|
||
|
||
||T1||/||T2|| : 11.0523
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | -0.701294 |
|
||
| 7 6 | 1 1 | 24 | | 0.701294 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | -0.024289 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.024289 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
|
||
Printed all single excitations greater than 0.199186
|
||
|
||
|
||
Printed all double excitations greater than 0.018022
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.2471 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0400 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2964 % / 1.6636 %
|
||
|
||
||T1||/||T2|| : 7.0725
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.695833 |
|
||
| 3 2 | 1 1 | 7 | | 0.695833 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 3 5 | 2 3 1 1 | 15 45 | (-) 9991 | 0.055024 |
|
||
| 3 2 6 6 | 1 3 1 1 | 24 58 | (-) 10481 | 0.055024 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9871
|
||
|
||
|
||
Printed all single excitations greater than 0.198030
|
||
|
||
|
||
Printed all double excitations greater than 0.028000
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11962
|
||
Converging for 3 roots.
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6477510602 17.6262029713
|
||
2 0.6873247703 18.7030584023
|
||
3 1.2006729320 32.6719724641
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -197.465934689207302
|
||
@@ 5 2 -197.426360979077629
|
||
@@ 5 3 -196.913012817365114
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6262 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3541 %
|
||
|
||
Double Excitation Contribution : 2.6459 %
|
||
|
||
||T1||/||T2|| : 6.0659
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | -0.696736 |
|
||
| 3 7 | 1 1 | 63 | | 0.696736 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | 0.042548 |
|
||
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.053024 |
|
||
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.042548 |
|
||
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.053024 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9900
|
||
|
||
Printed all single excitations greater than 0.197336
|
||
|
||
Printed all double excitations greater than 0.032532
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7031 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1622 %
|
||
|
||
Double Excitation Contribution : 2.8378 %
|
||
|
||
||T1||/||T2|| : 5.8513
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | 0.695300 |
|
||
| 3 7 | 1 1 | 63 | | 0.695300 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | 0.035258 |
|
||
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.042111 |
|
||
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.051847 |
|
||
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.042111 |
|
||
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | 0.035258 |
|
||
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.051847 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9891
|
||
|
||
Printed all single excitations greater than 0.197142
|
||
|
||
Printed all double excitations greater than 0.033692
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.6720 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3121 %
|
||
|
||
Double Excitation Contribution : 3.6879 %
|
||
|
||
||T1||/||T2|| : 5.1104
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 15 | | 0.963722 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 15 | 967 | 0.049010 |
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | -0.042905 |
|
||
| 7 1 3 1 | 6 2 1 2 | 41 15 | 1007 | 0.057386 |
|
||
| 1 1 5 1 | 6 2 1 2 | 48 15 | 1014 | 0.057386 |
|
||
| 3 1 7 1 | 7 1 1 2 | 69 14 | 966 | -0.046437 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9704
|
||
|
||
Printed all single excitations greater than 0.196277
|
||
|
||
Printed all double excitations greater than 0.038408
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 23855
|
||
Converging for 3 roots.
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6025708883 16.3967879547
|
||
2 0.6316064752 17.1868864668
|
||
3 1.1622029943 31.6251522076
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -197.511114861121683
|
||
@@ 5 2 -197.482079274175874
|
||
@@ 5 3 -196.951482755108401
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3968 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3144 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2106 % / 0.4750 %
|
||
|
||
||T1||/||T2|| : 12.0360
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | 0.699413 |
|
||
| 3 7 | 1 1 | 63 | | 0.699413 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.021127 |
|
||
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | -0.021127 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9896
|
||
|
||
|
||
Printed all single excitations greater than 0.199313
|
||
|
||
|
||
Printed all double excitations greater than 0.016560
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1869 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2322 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1875 % / 0.5803 %
|
||
|
||
||T1||/||T2|| : 11.3685
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | 0.702744 |
|
||
| 3 7 | 1 1 | 63 | | -0.702744 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.019012 |
|
||
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.021416 |
|
||
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | 0.019012 |
|
||
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.021416 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9947
|
||
|
||
|
||
Printed all single excitations greater than 0.199231
|
||
|
||
|
||
Printed all double excitations greater than 0.017525
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.6252 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9614 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3047 % / 0.7339 %
|
||
|
||
||T1||/||T2|| : 9.7614
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 2 1 | 44 | | -0.203930 |
|
||
| 5 1 | 1 2 | 15 | | 0.952970 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 6 2 1 2 | 41 15 | (+) 1007 | 0.023941 |
|
||
| 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.028644 |
|
||
| 1 1 5 1 | 6 2 1 2 | 48 15 | (+) 1014 | 0.023941 |
|
||
| 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.028644 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
|
||
Printed all single excitations greater than 0.198959
|
||
|
||
|
||
Printed all double excitations greater than 0.020382
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11448
|
||
Converging for 3 roots.
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5986324681 16.2896180894
|
||
2 0.7392650415 20.1164250766
|
||
3 1.3527637505 36.8105741606
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -197.515053281324924
|
||
@@ 6 2 -197.374420707922866
|
||
@@ 6 3 -196.760921998885237
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2896 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2712 %
|
||
|
||
Double Excitation Contribution : 2.7288 %
|
||
|
||
||T1||/||T2|| : 5.9705
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 39 | | 0.973850 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 6 9 1 1 | 6 49 | 6324 | -0.033628 |
|
||
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.037275 |
|
||
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | 0.066744 |
|
||
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | 0.048131 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
Printed all single excitations greater than 0.197252
|
||
|
||
Printed all double excitations greater than 0.033038
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1164 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9539 %
|
||
|
||
Double Excitation Contribution : 3.0461 %
|
||
|
||
||T1||/||T2|| : 5.6417
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 40 | | 0.970775 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | 0.075784 |
|
||
| 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | 0.056815 |
|
||
| 5 5 2 5 | 7 10 1 1 | 21 50 | 6393 | 0.036235 |
|
||
| 2 5 5 5 | 2 10 1 1 | 33 50 | 6405 | -0.036744 |
|
||
| 1 5 6 5 | 9 10 1 1 | 47 50 | 6419 | -0.036022 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
Printed all single excitations greater than 0.196930
|
||
|
||
Printed all double excitations greater than 0.034906
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.8106 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6166 %
|
||
|
||
Double Excitation Contribution : 8.3834 %
|
||
|
||
||T1||/||T2|| : 3.3058
|
||
|
||
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 | 15 | | 0.947477 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.094600 |
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.166323 |
|
||
| 2 1 5 1 | 4 6 1 2 | 35 19 | 4733 | 0.080675 |
|
||
| 1 1 6 1 | 4 6 1 2 | 42 19 | 4740 | 0.063346 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9720
|
||
|
||
Printed all single excitations greater than 0.191433
|
||
|
||
Printed all double excitations greater than 0.057908
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 22842
|
||
Converging for 3 roots.
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5788799474 15.7521246612
|
||
2 0.7291976093 19.8424763103
|
||
3 1.3407355225 36.4832694271
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -197.534805801962449
|
||
@@ 6 2 -197.384488140148079
|
||
@@ 6 3 -196.772950226885399
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7521 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1955 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2153 % / 0.5892 %
|
||
|
||
||T1||/||T2|| : 11.1044
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 39 | | 0.989340 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.019406 |
|
||
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | -0.029900 |
|
||
| 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | 0.018645 |
|
||
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | -0.024920 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9905
|
||
|
||
|
||
Printed all single excitations greater than 0.199194
|
||
|
||
|
||
Printed all double excitations greater than 0.017938
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8425 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1058 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2225 % / 0.6717 %
|
||
|
||
||T1||/||T2|| : 10.5274
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 40 | | 0.988268 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | -0.033914 |
|
||
| 6 5 1 5 | 7 11 2 1 | 14 51 | (+) 6440 | 0.022553 |
|
||
| 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | -0.029389 |
|
||
| 1 5 6 5 | 9 10 1 1 | 47 50 | (-) 6419 | 0.018966 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9897
|
||
|
||
|
||
Printed all single excitations greater than 0.199104
|
||
|
||
|
||
Printed all double excitations greater than 0.018913
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.4833 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5565 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4588 % / 1.9847 %
|
||
|
||
||T1||/||T2|| : 6.3186
|
||
|
||
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 | 15 | | 0.969099 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.050473 |
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.077246 |
|
||
| 2 1 5 1 | 4 6 1 2 | 35 19 | (-) 4733 | -0.041104 |
|
||
| 1 1 6 1 | 4 6 1 2 | 42 19 | (-) 4740 | -0.032609 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
|
||
Printed all single excitations greater than 0.197541
|
||
|
||
|
||
Printed all double excitations greater than 0.031264
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11448
|
||
Converging for 3 roots.
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5986324681 16.2896180894
|
||
2 0.7392650415 20.1164250766
|
||
3 1.3527637505 36.8105741606
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -197.515053281324924
|
||
@@ 7 2 -197.374420707922866
|
||
@@ 7 3 -196.760921998885237
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2896 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2712 %
|
||
|
||
Double Excitation Contribution : 2.7288 %
|
||
|
||
||T1||/||T2|| : 5.9705
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 42 | | 0.973850 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.037275 |
|
||
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | 0.048131 |
|
||
| 1 5 7 5 | 7 12 1 1 | 48 52 | 8526 | -0.033628 |
|
||
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | 0.066744 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
Printed all single excitations greater than 0.197252
|
||
|
||
Printed all double excitations greater than 0.033038
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1164 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9539 %
|
||
|
||
Double Excitation Contribution : 3.0461 %
|
||
|
||
||T1||/||T2|| : 5.6417
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 43 | | 0.970775 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 5 | 2 14 2 1 | 9 54 | 8595 | 0.036235 |
|
||
| 5 5 3 5 | 11 14 1 1 | 28 54 | 8614 | -0.036744 |
|
||
| 3 5 5 5 | 4 14 1 1 | 35 54 | 8621 | -0.036022 |
|
||
| 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | 0.056815 |
|
||
| 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | 0.075784 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
Printed all single excitations greater than 0.196930
|
||
|
||
Printed all double excitations greater than 0.034906
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.8106 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6166 %
|
||
|
||
Double Excitation Contribution : 8.3834 %
|
||
|
||
||T1||/||T2|| : 3.3058
|
||
|
||
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 | 18 | | 0.947477 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.166323 |
|
||
| 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.094600 |
|
||
| 5 1 3 1 | 6 10 1 2 | 23 23 | 6935 | 0.063346 |
|
||
| 5 1 3 1 | 13 10 1 2 | 30 23 | 6942 | 0.080675 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9720
|
||
|
||
Printed all single excitations greater than 0.191433
|
||
|
||
Printed all double excitations greater than 0.057908
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 22842
|
||
Converging for 3 roots.
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5788799474 15.7521246612
|
||
2 0.7291976093 19.8424763103
|
||
3 1.3407355225 36.4832694271
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -197.534805801962449
|
||
@@ 7 2 -197.384488140148079
|
||
@@ 7 3 -196.772950226885371
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7521 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1955 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2153 % / 0.5892 %
|
||
|
||
||T1||/||T2|| : 11.1044
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 42 | | 0.989340 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | -0.018645 |
|
||
| 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.019406 |
|
||
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | -0.024920 |
|
||
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | -0.029900 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9905
|
||
|
||
|
||
Printed all single excitations greater than 0.199194
|
||
|
||
|
||
Printed all double excitations greater than 0.017938
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8425 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1058 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2225 % / 0.6717 %
|
||
|
||
||T1||/||T2|| : 10.5274
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 43 | | 0.988268 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 7 2 6 | 2 5 1 1 | 16 28 | (+) 5200 | -0.022553 |
|
||
| 3 5 5 5 | 4 14 1 1 | 35 54 | (-) 8621 | 0.018966 |
|
||
| 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | -0.029389 |
|
||
| 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | -0.033914 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9897
|
||
|
||
|
||
Printed all single excitations greater than 0.199104
|
||
|
||
|
||
Printed all double excitations greater than 0.018913
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.4833 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5565 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4588 % / 1.9847 %
|
||
|
||
||T1||/||T2|| : 6.3186
|
||
|
||
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 | 18 | | 0.969099 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.077246 |
|
||
| 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.050473 |
|
||
| 5 1 3 1 | 6 10 1 2 | 23 23 | (-) 6935 | -0.032609 |
|
||
| 5 1 3 1 | 13 10 1 2 | 30 23 | (-) 6942 | -0.041104 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
|
||
Printed all single excitations greater than 0.197541
|
||
|
||
|
||
Printed all double excitations greater than 0.031264
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 10938
|
||
Converging for 3 roots.
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6477514755 17.6262142734
|
||
2 0.6516463736 17.7321998421
|
||
3 1.5097705645 41.0829469004
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -197.465934273864860
|
||
@@ 8 2 -197.462039375762060
|
||
@@ 8 3 -196.603915184868413
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6262 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3542 %
|
||
|
||
Double Excitation Contribution : 2.6458 %
|
||
|
||
||T1||/||T2|| : 6.0660
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.696737 |
|
||
| 3 6 | 1 1 | 24 | | 0.696735 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.046412 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.038716 |
|
||
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | 0.038716 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.046411 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
Printed all single excitations greater than 0.197336
|
||
|
||
Printed all double excitations greater than 0.032532
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7322 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4688 %
|
||
|
||
Double Excitation Contribution : 2.5312 %
|
||
|
||
||T1||/||T2|| : 6.2054
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.697027 |
|
||
| 3 6 | 1 1 | 24 | | -0.697021 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.046084 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | -0.036683 |
|
||
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | 0.036683 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.046084 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9893
|
||
|
||
Printed all single excitations greater than 0.197453
|
||
|
||
Printed all double excitations greater than 0.031819
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 41.0829 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0231 %
|
||
|
||
Double Excitation Contribution : 99.9769 %
|
||
|
||
||T1||/||T2|| : 0.0152
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | -0.003782 |
|
||
| 2 7 | 2 1 | 32 | | -0.008722 |
|
||
| 2 7 | 3 1 | 33 | | 0.003868 |
|
||
| 3 6 | 1 1 | 24 | | -0.003781 |
|
||
| 3 6 | 2 1 | 25 | | -0.008722 |
|
||
| 3 6 | 3 1 | 26 | | 0.003868 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 8 6 6 | 3 2 1 1 | 41 39 | 4646 | 0.660943 |
|
||
| 3 5 5 6 | 7 5 1 1 | 38 42 | 7721 | 0.660961 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9348
|
||
|
||
Printed all single excitations greater than 0.003043
|
||
|
||
Printed all double excitations greater than 0.199977
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 21839
|
||
Converging for 3 roots.
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6316065105 17.1868874268
|
||
2 0.6537445668 17.7892945818
|
||
3 1.4998699203 40.8135366665
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -197.482079238898422
|
||
@@ 8 2 -197.459941182622430
|
||
@@ 8 3 -196.613815829092317
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1869 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2322 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1875 % / 0.5803 %
|
||
|
||
||T1||/||T2|| : 11.3686
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.702744 |
|
||
| 3 6 | 1 1 | 24 | | 0.702744 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.021770 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.018657 |
|
||
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | -0.018657 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.021770 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9947
|
||
|
||
|
||
Printed all single excitations greater than 0.199231
|
||
|
||
|
||
Printed all double excitations greater than 0.017525
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7893 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1734 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2023 % / 0.6243 %
|
||
|
||
||T1||/||T2|| : 10.9533
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | -0.703110 |
|
||
| 3 6 | 1 1 | 24 | | 0.703110 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.021874 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.019488 |
|
||
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.019488 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.021874 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9952
|
||
|
||
|
||
Printed all single excitations greater than 0.199172
|
||
|
||
|
||
Printed all double excitations greater than 0.018184
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.8135 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0349 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1111 % / 99.8541 %
|
||
|
||
||T1||/||T2|| : 0.0187
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.005031 |
|
||
| 2 7 | 2 1 | 32 | | 0.005792 |
|
||
| 3 6 | 1 1 | 24 | | 0.005031 |
|
||
| 3 6 | 2 1 | 25 | | 0.005792 |
|
||
| 6 3 | 1 1 | 14 | | -0.010476 |
|
||
| 7 2 | 1 1 | 7 | | -0.010476 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | 0.683369 |
|
||
| 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | 0.683369 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9666
|
||
|
||
|
||
Printed all single excitations greater than 0.003735
|
||
|
||
|
||
Printed all double excitations greater than 0.199965
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 68
|
||
Number of t2 amplitudes : 12107
|
||
Total number of amplitudes in ccsd : 12175
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -198.1136857494002470
|
||
Iter. 1: Coupled cluster CC3 energy : -198.1231817599217777
|
||
Iter. 2: Coupled cluster CC3 energy : -198.1230128148415019
|
||
Iter. 3: Coupled cluster CC3 energy : -198.1231017830374981
|
||
Iter. 4: Coupled cluster CC3 energy : -198.1231201452933703
|
||
Iter. 5: Coupled cluster CC3 energy : -198.1231178036058793
|
||
Iter. 6: Coupled cluster CC3 energy : -198.1231178282242524
|
||
Iter. 7: Coupled cluster CC3 energy : -198.1231178781661697
|
||
Iter. 8: Coupled cluster CC3 energy : -198.1231178709884659
|
||
|
||
CC3 energy converged to within 0.10D-07 is -198.123117870988
|
||
Final 2-norm of the CC vector function: 1.87688000D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -197.6343914069
|
||
|
||
Total RSTAR energy: -198.1136857494
|
||
|
||
Total CC3 energy: -198.1231178710
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
Gamma-intermediate calculated
|
||
BF-intermediate calculated
|
||
C-intermediate calculated
|
||
D-intermediate calculated
|
||
|
||
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating triplet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
Triplet D and CD intermediate calculated
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+--------------------------+
|
||
! CC3 Excitation Energies !
|
||
+--------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12175
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.286012
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9265663147 25.2131519845
|
||
2 1.0434366401 28.3933553115
|
||
3 1.2786276872 34.7932292584
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -197.196551556318497
|
||
@@ 1 2 -197.079681230926241
|
||
@@ 1 3 -196.844490183771256
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.2132 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3964 %
|
||
|
||
Double Excitation Contribution : 2.6036 %
|
||
|
||
||T1||/||T2|| : 6.1162
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 55 | | -0.695509 |
|
||
| 7 7 | 1 1 | 62 | | 0.695509 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | -0.054241 |
|
||
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | 0.054241 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
Printed all single excitations greater than 0.197379
|
||
|
||
Printed all double excitations greater than 0.032271
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.3934 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6295 %
|
||
|
||
Double Excitation Contribution : 3.3705 %
|
||
|
||
||T1||/||T2|| : 5.3544
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 55 | | 0.664141 |
|
||
| 7 7 | 1 1 | 62 | | 0.664141 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.053834 |
|
||
| 7 6 7 6 | 1 1 1 1 | 62 55 | 1946 | 0.078579 |
|
||
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | 0.053834 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9456
|
||
|
||
Printed all single excitations greater than 0.196601
|
||
|
||
Printed all double excitations greater than 0.036718
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.7932 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 78.3663 %
|
||
|
||
Double Excitation Contribution : 21.6337 %
|
||
|
||
||T1||/||T2|| : 1.9033
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.852755 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | 0.115674 |
|
||
| 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | 0.115674 |
|
||
| 1 1 6 6 | 1 1 1 1 | 39 39 | 9214 | -0.258568 |
|
||
| 1 1 7 7 | 1 1 1 1 | 42 42 | 10822 | -0.258568 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9422
|
||
|
||
Printed all single excitations greater than 0.177050
|
||
|
||
Printed all double excitations greater than 0.093024
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.278628
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.926554 25.212816
|
||
2 1.043416 28.392802
|
||
3 1.278727 34.795922
|
||
|
||
Converged root to diff. -0.000099 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -196.844391235782695
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.2128 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3964 %
|
||
|
||
Double Excitation Contribution : 2.6036 %
|
||
|
||
||T1||/||T2|| : 6.1162
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 55 | | -0.695509 |
|
||
| 7 7 | 1 1 | 62 | | 0.695509 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | -0.054241 |
|
||
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | 0.054241 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
Printed all single excitations greater than 0.197379
|
||
|
||
Printed all double excitations greater than 0.032271
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.3928 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6296 %
|
||
|
||
Double Excitation Contribution : 3.3704 %
|
||
|
||
||T1||/||T2|| : 5.3544
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 55 | | 0.664142 |
|
||
| 7 7 | 1 1 | 62 | | 0.664142 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.053833 |
|
||
| 7 6 7 6 | 1 1 1 1 | 62 55 | 1946 | 0.078579 |
|
||
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | 0.053833 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9456
|
||
|
||
Printed all single excitations greater than 0.196601
|
||
|
||
Printed all double excitations greater than 0.036718
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.7959 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 78.6852 %
|
||
|
||
Double Excitation Contribution : 21.3148 %
|
||
|
||
||T1||/||T2|| : 1.9213
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.854483 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | 0.114499 |
|
||
| 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | 0.114499 |
|
||
| 1 1 6 6 | 1 1 1 1 | 39 39 | 9214 | -0.256340 |
|
||
| 1 1 7 7 | 1 1 1 1 | 42 42 | 10822 | -0.256340 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9422
|
||
|
||
Printed all single excitations greater than 0.177409
|
||
|
||
Printed all double excitations greater than 0.092336
|
||
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= 1.043416
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.926326 25.206613
|
||
2 1.043028 28.382248
|
||
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= 1.043028
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.926325 25.206598
|
||
2 1.043028 28.382223
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -197.080090334439205
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.2066 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4201 %
|
||
|
||
Double Excitation Contribution : 2.5799 %
|
||
|
||
||T1||/||T2|| : 6.1451
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 55 | | -0.695594 |
|
||
| 7 7 | 1 1 | 62 | | 0.695594 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | -0.053788 |
|
||
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | 0.053788 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9867
|
||
|
||
Printed all single excitations greater than 0.197403
|
||
|
||
Printed all double excitations greater than 0.032124
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.3822 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6752 %
|
||
|
||
Double Excitation Contribution : 3.3248 %
|
||
|
||
||T1||/||T2|| : 5.3923
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 55 | | 0.664396 |
|
||
| 7 7 | 1 1 | 62 | | 0.664396 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.053260 |
|
||
| 7 6 7 6 | 1 1 1 1 | 62 55 | 1946 | 0.077510 |
|
||
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | 0.053260 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9458
|
||
|
||
Printed all single excitations greater than 0.196647
|
||
|
||
Printed all double excitations greater than 0.036468
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.926325
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.926223 25.203810
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.926223
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.926223 25.203807
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -197.196894995314523
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.2038 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4304 %
|
||
|
||
Double Excitation Contribution : 2.5696 %
|
||
|
||
||T1||/||T2|| : 6.1577
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 55 | | -0.695631 |
|
||
| 7 7 | 1 1 | 62 | | 0.695631 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | -0.053595 |
|
||
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | 0.053595 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9867
|
||
|
||
Printed all single excitations greater than 0.197414
|
||
|
||
Printed all double excitations greater than 0.032060
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 24282
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.204567
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8649018921 23.5351776894
|
||
2 0.9000281625 24.4910121309
|
||
3 1.2061552653 32.8211543414
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -197.258215978906918
|
||
@@ 1 2 -197.223089708440568
|
||
@@ 1 3 -196.916962605672296
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5352 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3149 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3451 % / 0.3400 %
|
||
|
||
||T1||/||T2|| : 12.0398
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 55 | | 0.687862 |
|
||
| 7 7 | 1 1 | 62 | | 0.687862 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | 0.033912 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
|
||
Printed all single excitations greater than 0.199314
|
||
|
||
|
||
Printed all double excitations greater than 0.016555
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4910 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1481 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2024 % / 0.6495 %
|
||
|
||
||T1||/||T2|| : 10.7881
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 55 | | 0.699204 |
|
||
| 7 7 | 1 1 | 62 | | -0.699204 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | 0.041646 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9897
|
||
|
||
|
||
Printed all single excitations greater than 0.199146
|
||
|
||
|
||
Printed all double excitations greater than 0.018460
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.8212 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7898 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3426 % / 0.8676 %
|
||
|
||
||T1||/||T2|| : 9.0350
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.921693 |
|
||
| 5 5 | 1 1 | 41 | | 0.271230 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 6 1 | 1 1 1 2 | 55 14 | (-) 1499 | 0.028582 |
|
||
| 7 1 7 1 | 1 1 1 2 | 62 14 | (-) 1905 | 0.028582 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9616
|
||
|
||
|
||
Printed all single excitations greater than 0.198786
|
||
|
||
|
||
Printed all double excitations greater than 0.022002
|
||
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= 1.206155
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.864905 23.535270
|
||
2 0.900032 24.491104
|
||
3 1.206159 32.821269
|
||
|
||
Converged root to diff. -0.000004 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -196.916958407934885
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5353 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3149 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3451 % / 0.3400 %
|
||
|
||
||T1||/||T2|| : 12.0398
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 55 | | 0.687862 |
|
||
| 7 7 | 1 1 | 62 | | 0.687862 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | 0.033912 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
|
||
Printed all single excitations greater than 0.199314
|
||
|
||
|
||
Printed all double excitations greater than 0.016555
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4911 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1481 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2024 % / 0.6495 %
|
||
|
||
||T1||/||T2|| : 10.7881
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 55 | | 0.699204 |
|
||
| 7 7 | 1 1 | 62 | | -0.699204 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | 0.041646 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9897
|
||
|
||
|
||
Printed all single excitations greater than 0.199146
|
||
|
||
|
||
Printed all double excitations greater than 0.018460
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.8213 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7898 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3426 % / 0.8676 %
|
||
|
||
||T1||/||T2|| : 9.0350
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.921693 |
|
||
| 5 5 | 1 1 | 41 | | 0.271230 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 6 1 | 1 1 1 2 | 55 14 | (-) 1499 | 0.028582 |
|
||
| 7 1 7 1 | 1 1 1 2 | 62 14 | (-) 1905 | 0.028582 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9616
|
||
|
||
|
||
Printed all single excitations greater than 0.198786
|
||
|
||
|
||
Printed all double excitations greater than 0.022002
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.900032
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.864507 23.524437
|
||
2 0.899687 24.481737
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.899687
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.864507 23.524420
|
||
2 0.899687 24.481720
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -197.223431170033535
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5244 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3228 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3396 % / 0.3376 %
|
||
|
||
||T1||/||T2|| : 12.1107
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 55 | | 0.687881 |
|
||
| 7 7 | 1 1 | 62 | | 0.687881 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | 0.033451 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
|
||
Printed all single excitations greater than 0.199322
|
||
|
||
|
||
Printed all double excitations greater than 0.016458
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4817 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1582 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2004 % / 0.6414 %
|
||
|
||
||T1||/||T2|| : 10.8534
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 55 | | 0.699239 |
|
||
| 7 7 | 1 1 | 62 | | -0.699239 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | 0.041137 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9897
|
||
|
||
|
||
Printed all single excitations greater than 0.199156
|
||
|
||
|
||
Printed all double excitations greater than 0.018350
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.864507
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.864468 23.523383
|
||
|
||
Converged root to diff. 0.000038 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -197.258649423759948
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5234 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3236 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3391 % / 0.3373 %
|
||
|
||
||T1||/||T2|| : 12.1178
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 55 | | 0.687883 |
|
||
| 7 7 | 1 1 | 62 | | 0.687883 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | 0.033418 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
|
||
Printed all single excitations greater than 0.199322
|
||
|
||
|
||
Printed all double excitations greater than 0.016449
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11448
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
3 1.29516992D+00 9.73218862D-05 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.57947120
|
||
2 1.24712855
|
||
3 1.29516992
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
3 9.732189D-05
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.294445
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5794710172 15.7682084867
|
||
2 1.2471283349 33.9360882808
|
||
3 1.2948480886 35.2346088331
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -197.543646853821571
|
||
@@ 2 2 -196.875989536061269
|
||
@@ 2 3 -196.828269782362895
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7682 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9945 %
|
||
|
||
Double Excitation Contribution : 4.0055 %
|
||
|
||
||T1||/||T2|| : 4.8955
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 38 | | 0.976414 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 5 8 1 1 | 5 48 | 2543 | -0.043625 |
|
||
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.058694 |
|
||
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | 0.094220 |
|
||
| 5 5 6 5 | 10 7 1 1 | 47 47 | 2531 | 0.043533 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | 0.076618 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
Printed all single excitations greater than 0.195954
|
||
|
||
Printed all double excitations greater than 0.040028
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.9361 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7125 %
|
||
|
||
Double Excitation Contribution : 4.2875 %
|
||
|
||
||T1||/||T2|| : 4.7248
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 2 1 | 39 | | 0.893432 |
|
||
| 5 6 | 3 1 | 40 | | -0.316848 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 10 9 1 1 | 47 49 | 2639 | 0.060018 |
|
||
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.095080 |
|
||
| 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | -0.043173 |
|
||
| 3 3 6 5 | 3 4 1 1 | 26 35 | 10680 | -0.059063 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9574
|
||
|
||
Printed all single excitations greater than 0.195665
|
||
|
||
Printed all double excitations greater than 0.041413
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.2346 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 32.3958 %
|
||
|
||
Double Excitation Contribution : 67.6042 %
|
||
|
||
||T1||/||T2|| : 0.6922
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | -0.144264 |
|
||
| 2 1 | 1 2 | 8 | | 0.541500 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.189577 |
|
||
| 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | 0.424994 |
|
||
| 3 3 6 5 | 3 4 1 1 | 26 35 | 10680 | -0.646470 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9739
|
||
|
||
Printed all single excitations greater than 0.113835
|
||
|
||
Printed all double excitations greater than 0.164443
|
||
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= 1.294848
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.579472 15.768246
|
||
2 1.247128 33.936089
|
||
3 1.294833 35.234195
|
||
|
||
Converged root to diff. 0.000015 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -196.828285004400897
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7682 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9945 %
|
||
|
||
Double Excitation Contribution : 4.0055 %
|
||
|
||
||T1||/||T2|| : 4.8955
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 38 | | 0.976414 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 5 8 1 1 | 5 48 | 2543 | -0.043625 |
|
||
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.058694 |
|
||
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | 0.094220 |
|
||
| 5 5 6 5 | 10 7 1 1 | 47 47 | 2531 | 0.043533 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | 0.076618 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
Printed all single excitations greater than 0.195954
|
||
|
||
Printed all double excitations greater than 0.040028
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.9361 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7123 %
|
||
|
||
Double Excitation Contribution : 4.2877 %
|
||
|
||
||T1||/||T2|| : 4.7247
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 2 1 | 39 | | 0.893433 |
|
||
| 5 6 | 3 1 | 40 | | -0.316848 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 10 9 1 1 | 47 49 | 2639 | 0.060018 |
|
||
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.095083 |
|
||
| 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | -0.043166 |
|
||
| 3 3 6 5 | 3 4 1 1 | 26 35 | 10680 | -0.059073 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9574
|
||
|
||
Printed all single excitations greater than 0.195665
|
||
|
||
Printed all double excitations greater than 0.041413
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.2342 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 32.3959 %
|
||
|
||
Double Excitation Contribution : 67.6041 %
|
||
|
||
||T1||/||T2|| : 0.6922
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | -0.144266 |
|
||
| 2 1 | 1 2 | 8 | | 0.541502 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.189576 |
|
||
| 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | 0.424995 |
|
||
| 3 3 6 5 | 3 4 1 1 | 26 35 | 10680 | -0.646469 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9739
|
||
|
||
Printed all single excitations greater than 0.113835
|
||
|
||
Printed all double excitations greater than 0.164443
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.247128
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.579341 15.764674
|
||
2 1.247136 33.936301
|
||
|
||
Converged root to diff. -0.000008 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -196.875981721200930
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7647 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0105 %
|
||
|
||
Double Excitation Contribution : 3.9895 %
|
||
|
||
||T1||/||T2|| : 4.9057
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 38 | | 0.976498 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 5 8 1 1 | 5 48 | 2543 | -0.043532 |
|
||
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.058577 |
|
||
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | 0.093929 |
|
||
| 5 5 6 5 | 10 7 1 1 | 47 47 | 2531 | 0.043428 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | 0.076328 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
Printed all single excitations greater than 0.195970
|
||
|
||
Printed all double excitations greater than 0.039947
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.9363 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7536 %
|
||
|
||
Double Excitation Contribution : 4.2464 %
|
||
|
||
||T1||/||T2|| : 4.7486
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 2 1 | 39 | | 0.893670 |
|
||
| 5 6 | 3 1 | 40 | | -0.316836 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 10 9 1 1 | 47 49 | 2639 | 0.059993 |
|
||
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.093897 |
|
||
| 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | -0.042838 |
|
||
| 3 3 6 5 | 3 4 1 1 | 26 35 | 10680 | -0.058023 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9574
|
||
|
||
Printed all single excitations greater than 0.195708
|
||
|
||
Printed all double excitations greater than 0.041214
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.579341
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.577976 15.727521
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.577976
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.577973 15.727442
|
||
|
||
Converged root to diff. 0.000003 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -197.545145004398421
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7274 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1887 %
|
||
|
||
Double Excitation Contribution : 3.8113 %
|
||
|
||
||T1||/||T2|| : 5.0237
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 38 | | 0.977423 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 5 8 1 1 | 5 48 | 2543 | -0.042513 |
|
||
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.057268 |
|
||
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | 0.090657 |
|
||
| 5 5 6 5 | 10 7 1 1 | 47 47 | 2531 | 0.042288 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | 0.073050 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9878
|
||
|
||
Printed all single excitations greater than 0.196152
|
||
|
||
Printed all double excitations greater than 0.039045
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 22842
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.277806
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5587343982 15.2039363807
|
||
2 1.1923582329 32.4457179921
|
||
3 1.2643353537 34.4043150791
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -197.564383472790809
|
||
@@ 2 2 -196.930759638060778
|
||
@@ 2 3 -196.858782517313443
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2039 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7652 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3378 % / 0.8969 %
|
||
|
||
||T1||/||T2|| : 8.9436
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 38 | | 0.986908 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | -0.044466 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | 0.032838 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | -0.038584 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9892
|
||
|
||
|
||
Printed all single excitations greater than 0.198761
|
||
|
||
|
||
Printed all double excitations greater than 0.022224
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.4457 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9384 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2246 % / 0.8370 %
|
||
|
||
||T1||/||T2|| : 9.6541
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | 0.289354 |
|
||
| 2 1 | 1 2 | 8 | | 0.228551 |
|
||
| 5 6 | 2 1 | 39 | | 0.848956 |
|
||
| 5 6 | 3 1 | 40 | | -0.349850 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 10 9 1 1 | 47 49 | (-) 2639 | -0.020871 |
|
||
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.030755 |
|
||
| 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | 0.037119 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9909
|
||
|
||
|
||
Printed all single excitations greater than 0.198936
|
||
|
||
|
||
Printed all double excitations greater than 0.020606
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.4043 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.6817 %
|
||
|
||
Double Excitation Contribution (+/-): 62.1071 % / 34.2112 %
|
||
|
||
||T1||/||T2|| : 0.1955
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | 0.113662 |
|
||
| 2 1 | 1 2 | 8 | | -0.145390 |
|
||
| 5 6 | 2 1 | 39 | | -0.040545 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.426748 |
|
||
| 1 1 6 5 | 1 8 1 1 | 39 50 | (+) 8355 | 0.776408 |
|
||
| 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | 0.232363 |
|
||
| 3 3 6 5 | 3 4 1 1 | 26 35 | (-) 10680 | -0.287614 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
|
||
Printed all single excitations greater than 0.038376
|
||
|
||
|
||
Printed all double excitations greater than 0.196284
|
||
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= 1.264335
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.558698 15.202934
|
||
2 1.192345 32.445350
|
||
3 1.265049 34.423737
|
||
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= 1.265049
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.558701 15.203033
|
||
2 1.192345 32.445371
|
||
3 1.265012 34.422739
|
||
|
||
Converged root to diff. 0.000037 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -196.858105446088615
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2030 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7667 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3374 % / 0.8959 %
|
||
|
||
||T1||/||T2|| : 8.9488
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 38 | | 0.986917 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | -0.044431 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | 0.032801 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | -0.038548 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9892
|
||
|
||
|
||
Printed all single excitations greater than 0.198763
|
||
|
||
|
||
Printed all double excitations greater than 0.022211
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.4454 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9392 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2246 % / 0.8362 %
|
||
|
||
||T1||/||T2|| : 9.6577
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | 0.289336 |
|
||
| 2 1 | 1 2 | 8 | | 0.228701 |
|
||
| 5 6 | 2 1 | 39 | | 0.848932 |
|
||
| 5 6 | 3 1 | 40 | | -0.349833 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 10 9 1 1 | 47 49 | (-) 2639 | -0.020872 |
|
||
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.030671 |
|
||
| 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | 0.037083 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9909
|
||
|
||
|
||
Printed all single excitations greater than 0.198936
|
||
|
||
|
||
Printed all double excitations greater than 0.020599
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.4227 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.8537 %
|
||
|
||
Double Excitation Contribution (+/-): 61.7829 % / 34.3634 %
|
||
|
||
||T1||/||T2|| : 0.2002
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | 0.115503 |
|
||
| 2 1 | 1 2 | 8 | | -0.149804 |
|
||
| 5 6 | 2 1 | 39 | | -0.040150 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.427945 |
|
||
| 1 1 6 5 | 1 8 1 1 | 39 50 | (+) 8355 | 0.774353 |
|
||
| 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | 0.232701 |
|
||
| 3 3 6 5 | 3 4 1 1 | 26 35 | (-) 10680 | -0.288174 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
|
||
Printed all single excitations greater than 0.039262
|
||
|
||
|
||
Printed all double excitations greater than 0.196108
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.192345
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.558492 15.197349
|
||
2 1.192358 32.445715
|
||
|
||
Converged root to diff. -0.000013 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -196.930759761784827
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1973 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7745 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3351 % / 0.8904 %
|
||
|
||
||T1||/||T2|| : 8.9777
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 38 | | 0.986960 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | -0.044212 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | 0.032587 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | -0.038332 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9892
|
||
|
||
|
||
Printed all single excitations greater than 0.198771
|
||
|
||
|
||
Printed all double excitations greater than 0.022141
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.4457 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9571 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2223 % / 0.8206 %
|
||
|
||
||T1||/||T2|| : 9.7408
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | 0.288873 |
|
||
| 2 1 | 1 2 | 8 | | 0.228895 |
|
||
| 5 6 | 2 1 | 39 | | 0.849190 |
|
||
| 5 6 | 3 1 | 40 | | -0.349714 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 10 9 1 1 | 47 49 | (-) 2639 | -0.020833 |
|
||
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.029676 |
|
||
| 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | 0.036113 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9909
|
||
|
||
|
||
Printed all single excitations greater than 0.198954
|
||
|
||
|
||
Printed all double excitations greater than 0.020425
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.558492
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.557142 15.160610
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.557142
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.557138 15.160490
|
||
|
||
Converged root to diff. 0.000004 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -197.565980097161884
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1605 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8283 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3197 % / 0.8520 %
|
||
|
||
||T1||/||T2|| : 9.1840
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 38 | | 0.987259 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | -0.042699 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | 0.031127 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | -0.036857 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9894
|
||
|
||
|
||
Printed all single excitations greater than 0.198825
|
||
|
||
|
||
Printed all double excitations greater than 0.021649
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11448
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
3 1.29516992D+00 9.73218862D-05 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.57947120
|
||
2 1.24712855
|
||
3 1.29516992
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
3 9.732189D-05
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.294445
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5794710171 15.7682084858
|
||
2 1.2471283349 33.9360882797
|
||
3 1.2948480886 35.2346088334
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -197.543646853854710
|
||
@@ 3 2 -196.875989536101940
|
||
@@ 3 3 -196.828269782353971
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7682 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9945 %
|
||
|
||
Double Excitation Contribution : 4.0055 %
|
||
|
||
||T1||/||T2|| : 4.8955
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 41 | | 0.976414 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.058694 |
|
||
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | 0.076618 |
|
||
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | 0.094220 |
|
||
| 7 5 5 5 | 5 11 1 1 | 35 51 | 2735 | 0.043533 |
|
||
| 5 5 7 5 | 14 11 1 1 | 54 51 | 2754 | -0.043625 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
Printed all single excitations greater than 0.195954
|
||
|
||
Printed all double excitations greater than 0.040028
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.9361 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7125 %
|
||
|
||
Double Excitation Contribution : 4.2875 %
|
||
|
||
||T1||/||T2|| : 4.7248
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 2 1 | 42 | | 0.893432 |
|
||
| 5 7 | 3 1 | 43 | | -0.316848 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 7 5 | 2 13 1 1 | 42 53 | 2850 | 0.060018 |
|
||
| 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | -0.043173 |
|
||
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.095080 |
|
||
| 2 1 7 6 | 1 7 1 1 | 31 45 | 11055 | -0.059063 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9574
|
||
|
||
Printed all single excitations greater than 0.195665
|
||
|
||
Printed all double excitations greater than 0.041413
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.2346 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 32.3959 %
|
||
|
||
Double Excitation Contribution : 67.6041 %
|
||
|
||
||T1||/||T2|| : 0.6922
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | -0.144263 |
|
||
| 3 1 | 1 2 | 8 | | 0.541500 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | 0.424994 |
|
||
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.189577 |
|
||
| 2 1 7 6 | 1 7 1 1 | 31 45 | 11055 | -0.646470 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9739
|
||
|
||
Printed all single excitations greater than 0.113835
|
||
|
||
Printed all double excitations greater than 0.164443
|
||
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= 1.294848
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.579472 15.768246
|
||
2 1.247128 33.936089
|
||
3 1.294833 35.234195
|
||
|
||
Converged root to diff. 0.000015 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -196.828285004385862
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7682 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9945 %
|
||
|
||
Double Excitation Contribution : 4.0055 %
|
||
|
||
||T1||/||T2|| : 4.8955
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 41 | | 0.976414 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.058694 |
|
||
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | 0.076618 |
|
||
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | 0.094220 |
|
||
| 7 5 5 5 | 5 11 1 1 | 35 51 | 2735 | 0.043533 |
|
||
| 5 5 7 5 | 14 11 1 1 | 54 51 | 2754 | -0.043625 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
Printed all single excitations greater than 0.195954
|
||
|
||
Printed all double excitations greater than 0.040028
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.9361 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7123 %
|
||
|
||
Double Excitation Contribution : 4.2877 %
|
||
|
||
||T1||/||T2|| : 4.7247
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 2 1 | 42 | | 0.893433 |
|
||
| 5 7 | 3 1 | 43 | | -0.316848 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 7 5 | 2 13 1 1 | 42 53 | 2850 | 0.060018 |
|
||
| 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | -0.043166 |
|
||
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.095083 |
|
||
| 2 1 7 6 | 1 7 1 1 | 31 45 | 11055 | -0.059073 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9574
|
||
|
||
Printed all single excitations greater than 0.195665
|
||
|
||
Printed all double excitations greater than 0.041413
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.2342 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 32.3960 %
|
||
|
||
Double Excitation Contribution : 67.6040 %
|
||
|
||
||T1||/||T2|| : 0.6922
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | -0.144266 |
|
||
| 3 1 | 1 2 | 8 | | 0.541502 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | 0.424995 |
|
||
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.189576 |
|
||
| 2 1 7 6 | 1 7 1 1 | 31 45 | 11055 | -0.646469 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9739
|
||
|
||
Printed all single excitations greater than 0.113835
|
||
|
||
Printed all double excitations greater than 0.164443
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.247128
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.579341 15.764674
|
||
2 1.247136 33.936301
|
||
|
||
Converged root to diff. -0.000008 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -196.875981721173190
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7647 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0105 %
|
||
|
||
Double Excitation Contribution : 3.9895 %
|
||
|
||
||T1||/||T2|| : 4.9057
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 41 | | 0.976498 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.058577 |
|
||
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | 0.076328 |
|
||
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | 0.093929 |
|
||
| 7 5 5 5 | 5 11 1 1 | 35 51 | 2735 | 0.043428 |
|
||
| 5 5 7 5 | 14 11 1 1 | 54 51 | 2754 | -0.043532 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
Printed all single excitations greater than 0.195970
|
||
|
||
Printed all double excitations greater than 0.039947
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.9363 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7536 %
|
||
|
||
Double Excitation Contribution : 4.2464 %
|
||
|
||
||T1||/||T2|| : 4.7486
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 2 1 | 42 | | 0.893670 |
|
||
| 5 7 | 3 1 | 43 | | -0.316836 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 7 5 | 2 13 1 1 | 42 53 | 2850 | 0.059993 |
|
||
| 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | -0.042838 |
|
||
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.093897 |
|
||
| 2 1 7 6 | 1 7 1 1 | 31 45 | 11055 | -0.058023 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9574
|
||
|
||
Printed all single excitations greater than 0.195708
|
||
|
||
Printed all double excitations greater than 0.041214
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.579341
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.577976 15.727521
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.577976
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.577973 15.727442
|
||
|
||
Converged root to diff. 0.000003 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -197.545145004398364
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7274 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1887 %
|
||
|
||
Double Excitation Contribution : 3.8113 %
|
||
|
||
||T1||/||T2|| : 5.0237
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 41 | | 0.977423 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.057268 |
|
||
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | 0.073050 |
|
||
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | 0.090657 |
|
||
| 7 5 5 5 | 5 11 1 1 | 35 51 | 2735 | 0.042288 |
|
||
| 5 5 7 5 | 14 11 1 1 | 54 51 | 2754 | -0.042513 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9878
|
||
|
||
Printed all single excitations greater than 0.196152
|
||
|
||
Printed all double excitations greater than 0.039045
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 22842
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.277806
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5587343982 15.2039363807
|
||
2 1.1923582329 32.4457179921
|
||
3 1.2643353537 34.4043150791
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -197.564383472790809
|
||
@@ 3 2 -196.930759638060749
|
||
@@ 3 3 -196.858782517313415
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2039 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7652 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3378 % / 0.8969 %
|
||
|
||
||T1||/||T2|| : 8.9436
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 41 | | 0.986908 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | -0.038584 |
|
||
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | -0.044466 |
|
||
| 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | -0.032838 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9892
|
||
|
||
|
||
Printed all single excitations greater than 0.198761
|
||
|
||
|
||
Printed all double excitations greater than 0.022224
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.4457 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9384 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2246 % / 0.8370 %
|
||
|
||
||T1||/||T2|| : 9.6541
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.289354 |
|
||
| 3 1 | 1 2 | 8 | | 0.228551 |
|
||
| 5 7 | 2 1 | 42 | | 0.848956 |
|
||
| 5 7 | 3 1 | 43 | | -0.349850 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 7 5 | 2 13 1 1 | 42 53 | (-) 2850 | -0.020871 |
|
||
| 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | 0.037119 |
|
||
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.030755 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9909
|
||
|
||
|
||
Printed all single excitations greater than 0.198936
|
||
|
||
|
||
Printed all double excitations greater than 0.020606
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.4043 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.6817 %
|
||
|
||
Double Excitation Contribution (+/-): 62.1071 % / 34.2112 %
|
||
|
||
||T1||/||T2|| : 0.1955
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.113662 |
|
||
| 3 1 | 1 2 | 8 | | -0.145390 |
|
||
| 5 7 | 2 1 | 42 | | -0.040545 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | 0.232363 |
|
||
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.426748 |
|
||
| 2 1 7 6 | 1 7 1 1 | 31 45 | (+) 11055 | -0.776408 |
|
||
| 2 1 7 6 | 1 7 1 1 | 31 45 | (-) 11055 | -0.287614 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
|
||
Printed all single excitations greater than 0.038376
|
||
|
||
|
||
Printed all double excitations greater than 0.196284
|
||
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= 1.264335
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.558698 15.202934
|
||
2 1.192345 32.445350
|
||
3 1.265049 34.423737
|
||
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= 1.265049
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.558701 15.203033
|
||
2 1.192345 32.445371
|
||
3 1.265012 34.422739
|
||
|
||
Converged root to diff. 0.000037 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -196.858105446088615
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2030 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7667 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3374 % / 0.8959 %
|
||
|
||
||T1||/||T2|| : 8.9488
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 41 | | 0.986917 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | -0.038548 |
|
||
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | -0.044431 |
|
||
| 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | -0.032801 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9892
|
||
|
||
|
||
Printed all single excitations greater than 0.198763
|
||
|
||
|
||
Printed all double excitations greater than 0.022211
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.4454 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9392 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2246 % / 0.8362 %
|
||
|
||
||T1||/||T2|| : 9.6577
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.289336 |
|
||
| 3 1 | 1 2 | 8 | | 0.228701 |
|
||
| 5 7 | 2 1 | 42 | | 0.848932 |
|
||
| 5 7 | 3 1 | 43 | | -0.349833 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 7 5 | 2 13 1 1 | 42 53 | (-) 2850 | -0.020872 |
|
||
| 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | 0.037083 |
|
||
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.030671 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9909
|
||
|
||
|
||
Printed all single excitations greater than 0.198936
|
||
|
||
|
||
Printed all double excitations greater than 0.020599
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.4227 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.8537 %
|
||
|
||
Double Excitation Contribution (+/-): 61.7829 % / 34.3634 %
|
||
|
||
||T1||/||T2|| : 0.2002
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.115503 |
|
||
| 3 1 | 1 2 | 8 | | -0.149804 |
|
||
| 5 7 | 2 1 | 42 | | -0.040150 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | 0.232701 |
|
||
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.427945 |
|
||
| 2 1 7 6 | 1 7 1 1 | 31 45 | (+) 11055 | -0.774353 |
|
||
| 2 1 7 6 | 1 7 1 1 | 31 45 | (-) 11055 | -0.288174 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
|
||
Printed all single excitations greater than 0.039262
|
||
|
||
|
||
Printed all double excitations greater than 0.196108
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.192345
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.558492 15.197349
|
||
2 1.192358 32.445715
|
||
|
||
Converged root to diff. -0.000013 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -196.930759761784827
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1973 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7745 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3351 % / 0.8904 %
|
||
|
||
||T1||/||T2|| : 8.9777
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 41 | | 0.986960 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | -0.038332 |
|
||
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | -0.044212 |
|
||
| 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | -0.032587 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9892
|
||
|
||
|
||
Printed all single excitations greater than 0.198771
|
||
|
||
|
||
Printed all double excitations greater than 0.022141
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.4457 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9571 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2223 % / 0.8206 %
|
||
|
||
||T1||/||T2|| : 9.7408
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.288873 |
|
||
| 3 1 | 1 2 | 8 | | 0.228895 |
|
||
| 5 7 | 2 1 | 42 | | 0.849190 |
|
||
| 5 7 | 3 1 | 43 | | -0.349714 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 7 5 | 2 13 1 1 | 42 53 | (-) 2850 | -0.020833 |
|
||
| 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | 0.036113 |
|
||
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.029676 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9909
|
||
|
||
|
||
Printed all single excitations greater than 0.198954
|
||
|
||
|
||
Printed all double excitations greater than 0.020425
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.558492
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.557142 15.160610
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.557142
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.557138 15.160490
|
||
|
||
Converged root to diff. 0.000004 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -197.565980097161884
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1605 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8283 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3197 % / 0.8520 %
|
||
|
||
||T1||/||T2|| : 9.1840
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 41 | | 0.987259 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | -0.036857 |
|
||
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | -0.042699 |
|
||
| 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | -0.031127 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9894
|
||
|
||
|
||
Printed all single excitations greater than 0.198825
|
||
|
||
|
||
Printed all double excitations greater than 0.021649
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 10938
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.413428
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9228083884 25.1108936101
|
||
2 0.9267125868 25.2171322511
|
||
3 1.2599908822 34.2860959973
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -197.200309482546544
|
||
@@ 4 2 -197.196405284208709
|
||
@@ 4 3 -196.863126988763042
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.1109 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0081 %
|
||
|
||
Double Excitation Contribution : 2.9919 %
|
||
|
||
||T1||/||T2|| : 5.6942
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | 0.693417 |
|
||
| 7 6 | 1 1 | 24 | | -0.693417 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.048893 |
|
||
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | -0.048893 |
|
||
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | 0.048893 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | 0.048893 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
Printed all single excitations greater than 0.196985
|
||
|
||
Printed all double excitations greater than 0.034594
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.2171 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6860 %
|
||
|
||
Double Excitation Contribution : 3.3140 %
|
||
|
||
||T1||/||T2|| : 5.4014
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | 0.692968 |
|
||
| 7 6 | 1 1 | 24 | | 0.692968 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.057782 |
|
||
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.050857 |
|
||
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | 0.050857 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | 0.057782 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
Printed all single excitations greater than 0.196658
|
||
|
||
Printed all double excitations greater than 0.036409
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.2861 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8044 %
|
||
|
||
Double Excitation Contribution : 99.1956 %
|
||
|
||
||T1||/||T2|| : 0.0901
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | -0.063276 |
|
||
| 3 2 | 1 1 | 7 | | -0.063276 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 6 6 | 1 4 1 1 | 39 42 | 7685 | -0.868908 |
|
||
| 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | 0.314639 |
|
||
| 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | 0.314639 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
Printed all single excitations greater than 0.017937
|
||
|
||
Printed all double excitations greater than 0.199194
|
||
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= 1.259991
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.922611 25.105521
|
||
2 0.926539 25.212400
|
||
3 1.268411 34.515220
|
||
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= 1.268411
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.922623 25.105857
|
||
2 0.926550 25.212702
|
||
3 1.267970 34.503221
|
||
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= 1.267970
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.922623 25.105839
|
||
2 0.926549 25.212686
|
||
3 1.267993 34.503852
|
||
|
||
Converged root to diff. -0.000023 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -196.855124593057553
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.1058 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0293 %
|
||
|
||
Double Excitation Contribution : 2.9707 %
|
||
|
||
||T1||/||T2|| : 5.7151
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | 0.693493 |
|
||
| 7 6 | 1 1 | 24 | | -0.693493 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.048577 |
|
||
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | -0.048577 |
|
||
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | 0.048577 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | 0.048577 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
Printed all single excitations greater than 0.197007
|
||
|
||
Printed all double excitations greater than 0.034472
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.2127 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7099 %
|
||
|
||
Double Excitation Contribution : 3.2901 %
|
||
|
||
||T1||/||T2|| : 5.4216
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | 0.693053 |
|
||
| 7 6 | 1 1 | 24 | | 0.693053 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.057459 |
|
||
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.050546 |
|
||
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | 0.050546 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | 0.057459 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
Printed all single excitations greater than 0.196682
|
||
|
||
Printed all double excitations greater than 0.036277
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.5039 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9015 %
|
||
|
||
Double Excitation Contribution : 99.0985 %
|
||
|
||
||T1||/||T2|| : 0.0954
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | -0.066983 |
|
||
| 3 2 | 1 1 | 7 | | -0.066983 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 6 6 | 1 4 1 1 | 39 42 | 7685 | -0.867372 |
|
||
| 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | 0.316172 |
|
||
| 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | 0.316172 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9804
|
||
|
||
Printed all single excitations greater than 0.018989
|
||
|
||
Printed all double excitations greater than 0.199096
|
||
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= 0.926549
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.922255 25.095829
|
||
2 0.926225 25.203867
|
||
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= 0.926225
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.922254 25.095819
|
||
2 0.926225 25.203858
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -197.196893119082773
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.0958 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0693 %
|
||
|
||
Double Excitation Contribution : 2.9307 %
|
||
|
||
||T1||/||T2|| : 5.7552
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | 0.693636 |
|
||
| 7 6 | 1 1 | 24 | | -0.693636 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.047984 |
|
||
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | -0.047984 |
|
||
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | 0.047984 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | 0.047984 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
Printed all single excitations greater than 0.197048
|
||
|
||
Printed all double excitations greater than 0.034238
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.2039 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7553 %
|
||
|
||
Double Excitation Contribution : 3.2447 %
|
||
|
||
||T1||/||T2|| : 5.4607
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | 0.693216 |
|
||
| 7 6 | 1 1 | 24 | | 0.693216 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.056845 |
|
||
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.049956 |
|
||
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | 0.049956 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | 0.056845 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
Printed all single excitations greater than 0.196729
|
||
|
||
Printed all double excitations greater than 0.036026
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.922254
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.922250 25.095691
|
||
|
||
Converged root to diff. 0.000005 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -197.200868174758710
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.0957 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0693 %
|
||
|
||
Double Excitation Contribution : 2.9307 %
|
||
|
||
||T1||/||T2|| : 5.7552
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | 0.693636 |
|
||
| 7 6 | 1 1 | 24 | | -0.693636 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.047984 |
|
||
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | -0.047984 |
|
||
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | 0.047984 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | 0.047984 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
Printed all single excitations greater than 0.197048
|
||
|
||
Printed all double excitations greater than 0.034238
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 21839
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.405556
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9002989026 24.4983793414
|
||
2 0.9233100788 25.1245452986
|
||
3 1.2116267861 32.9700419963
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -197.222818968426623
|
||
@@ 4 2 -197.199807792207906
|
||
@@ 4 3 -196.911491084866157
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4984 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1404 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2039 % / 0.6557 %
|
||
|
||
||T1||/||T2|| : 10.7392
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | 0.699179 |
|
||
| 7 6 | 1 1 | 24 | | 0.699179 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | -0.023320 |
|
||
| 6 5 7 5 | 5 4 1 1 | 35 44 | (-) 4542 | -0.018721 |
|
||
| 8 6 5 6 | 3 3 1 1 | 23 57 | (-) 5011 | -0.018721 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | -0.023320 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9897
|
||
|
||
|
||
Printed all single excitations greater than 0.199139
|
||
|
||
|
||
Printed all double excitations greater than 0.018543
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.1245 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0191 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2131 % / 0.7678 %
|
||
|
||
||T1||/||T2|| : 10.0474
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | -0.700688 |
|
||
| 7 6 | 1 1 | 24 | | 0.700688 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | -0.027914 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.027914 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9917
|
||
|
||
|
||
Printed all single excitations greater than 0.199017
|
||
|
||
|
||
Printed all double excitations greater than 0.019808
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.9700 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2997 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2765 % / 99.4238 %
|
||
|
||
||T1||/||T2|| : 0.0548
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.038273 |
|
||
| 3 2 | 1 1 | 7 | | -0.038273 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 6 6 | 1 4 1 1 | 39 42 | (-) 7685 | -0.880396 |
|
||
| 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | -0.306111 |
|
||
| 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | 0.306111 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
|
||
Printed all single excitations greater than 0.010949
|
||
|
||
|
||
Printed all double excitations greater than 0.199700
|
||
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= 1.211627
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.900033 24.491140
|
||
2 0.923070 25.118020
|
||
3 1.222843 33.275242
|
||
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= 1.222843
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.900057 24.491796
|
||
2 0.923087 25.118485
|
||
3 1.222231 33.258609
|
||
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= 1.222231
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.900056 24.491760
|
||
2 0.923086 25.118449
|
||
3 1.222265 33.259517
|
||
|
||
Converged root to diff. -0.000033 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -196.900853091508367
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4918 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1477 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2024 % / 0.6498 %
|
||
|
||
||T1||/||T2|| : 10.7858
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | 0.699205 |
|
||
| 7 6 | 1 1 | 24 | | 0.699205 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | -0.023126 |
|
||
| 6 5 7 5 | 5 4 1 1 | 35 44 | (-) 4542 | -0.018545 |
|
||
| 8 6 5 6 | 3 3 1 1 | 23 57 | (-) 5011 | -0.018545 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | -0.023126 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9897
|
||
|
||
|
||
Printed all single excitations greater than 0.199146
|
||
|
||
|
||
Printed all double excitations greater than 0.018464
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.1184 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0276 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2115 % / 0.7609 %
|
||
|
||
||T1||/||T2|| : 10.0916
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | -0.700718 |
|
||
| 7 6 | 1 1 | 24 | | 0.700718 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | -0.027717 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.027717 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9917
|
||
|
||
|
||
Printed all single excitations greater than 0.199025
|
||
|
||
|
||
Printed all double excitations greater than 0.019722
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.2595 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3358 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2846 % / 99.3795 %
|
||
|
||
||T1||/||T2|| : 0.0580
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.040612 |
|
||
| 3 2 | 1 1 | 7 | | -0.040612 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 6 6 | 1 4 1 1 | 39 42 | (-) 7685 | -0.879586 |
|
||
| 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | -0.307862 |
|
||
| 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | 0.307862 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
|
||
Printed all single excitations greater than 0.011590
|
||
|
||
|
||
Printed all double excitations greater than 0.199664
|
||
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= 0.923086
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.899710 24.482363
|
||
2 0.922782 25.110164
|
||
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= 0.922782
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.899710 24.482348
|
||
2 0.922781 25.110149
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -197.200336861160650
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4823 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1575 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2005 % / 0.6420 %
|
||
|
||
||T1||/||T2|| : 10.8488
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | 0.699237 |
|
||
| 7 6 | 1 1 | 24 | | 0.699237 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | -0.022861 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | -0.022861 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9894
|
||
|
||
|
||
Printed all single excitations greater than 0.199156
|
||
|
||
|
||
Printed all double excitations greater than 0.018357
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.1101 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0399 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2092 % / 0.7509 %
|
||
|
||
||T1||/||T2|| : 10.1563
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | -0.700759 |
|
||
| 7 6 | 1 1 | 24 | | 0.700759 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | -0.027428 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.027428 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9918
|
||
|
||
|
||
Printed all single excitations greater than 0.199038
|
||
|
||
|
||
Printed all double excitations greater than 0.019597
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.899710
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.899688 24.481769
|
||
|
||
Converged root to diff. 0.000021 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -197.223429380340207
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4818 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1582 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2003 % / 0.6415 %
|
||
|
||
||T1||/||T2|| : 10.8531
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | 0.699239 |
|
||
| 7 6 | 1 1 | 24 | | 0.699239 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | -0.022848 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | -0.022848 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9894
|
||
|
||
|
||
Printed all single excitations greater than 0.199156
|
||
|
||
|
||
Printed all double excitations greater than 0.018350
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11962
|
||
Converging for 3 roots.
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.200673
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6504468560 17.6995593063
|
||
2 0.6898199576 18.7709559017
|
||
3 1.2021079552 32.7110214313
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -197.472671015007279
|
||
@@ 5 2 -197.433297913396899
|
||
@@ 5 3 -196.921009915768849
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6996 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7820 %
|
||
|
||
Double Excitation Contribution : 3.2180 %
|
||
|
||
||T1||/||T2|| : 5.4841
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | -0.694666 |
|
||
| 3 7 | 1 1 | 63 | | 0.694666 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | -0.039337 |
|
||
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | 0.046946 |
|
||
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.060814 |
|
||
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.046946 |
|
||
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | 0.039337 |
|
||
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.060814 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9900
|
||
|
||
Printed all single excitations greater than 0.196756
|
||
|
||
Printed all double excitations greater than 0.035877
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7710 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5078 %
|
||
|
||
Double Excitation Contribution : 3.4922 %
|
||
|
||
||T1||/||T2|| : 5.2569
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | 0.692986 |
|
||
| 3 7 | 1 1 | 63 | | 0.692986 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | 0.042335 |
|
||
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.046872 |
|
||
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.060036 |
|
||
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.046872 |
|
||
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | 0.042335 |
|
||
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.060036 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
Printed all single excitations greater than 0.196477
|
||
|
||
Printed all double excitations greater than 0.037375
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.7110 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3107 %
|
||
|
||
Double Excitation Contribution : 5.6893 %
|
||
|
||
||T1||/||T2|| : 4.0715
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 15 | | 0.953163 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 15 | 967 | 0.056020 |
|
||
| 7 1 3 1 | 6 2 1 2 | 41 15 | 1007 | 0.071224 |
|
||
| 1 1 5 1 | 6 2 1 2 | 48 15 | 1014 | 0.071224 |
|
||
| 3 1 7 1 | 7 1 1 2 | 69 14 | 966 | -0.049580 |
|
||
| 2 5 5 6 | 7 2 1 1 | 38 39 | 6782 | -0.080321 |
|
||
| 4 5 6 7 | 3 2 1 1 | 41 42 | 9863 | -0.080321 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9681
|
||
|
||
Printed all single excitations greater than 0.194227
|
||
|
||
Printed all double excitations greater than 0.047704
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.202108
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.650450 17.699637
|
||
2 0.689823 18.771049
|
||
3 1.202109 32.711056
|
||
|
||
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -196.921008654564616
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6996 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7820 %
|
||
|
||
Double Excitation Contribution : 3.2180 %
|
||
|
||
||T1||/||T2|| : 5.4841
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | -0.694666 |
|
||
| 3 7 | 1 1 | 63 | | 0.694666 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | -0.039337 |
|
||
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | 0.046946 |
|
||
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.060814 |
|
||
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.046946 |
|
||
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | 0.039337 |
|
||
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.060814 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9900
|
||
|
||
Printed all single excitations greater than 0.196756
|
||
|
||
Printed all double excitations greater than 0.035877
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7710 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5078 %
|
||
|
||
Double Excitation Contribution : 3.4922 %
|
||
|
||
||T1||/||T2|| : 5.2569
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | 0.692986 |
|
||
| 3 7 | 1 1 | 63 | | 0.692986 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | 0.042335 |
|
||
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.046872 |
|
||
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.060036 |
|
||
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.046872 |
|
||
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | 0.042335 |
|
||
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.060036 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
Printed all single excitations greater than 0.196477
|
||
|
||
Printed all double excitations greater than 0.037375
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.7111 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3101 %
|
||
|
||
Double Excitation Contribution : 5.6899 %
|
||
|
||
||T1||/||T2|| : 4.0713
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 15 | | 0.953159 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 15 | 967 | 0.056019 |
|
||
| 7 1 3 1 | 6 2 1 2 | 41 15 | 1007 | 0.071231 |
|
||
| 1 1 5 1 | 6 2 1 2 | 48 15 | 1014 | 0.071231 |
|
||
| 3 1 7 1 | 7 1 1 2 | 69 14 | 966 | -0.049581 |
|
||
| 2 5 5 6 | 7 2 1 1 | 38 39 | 6782 | -0.080326 |
|
||
| 4 5 6 7 | 3 2 1 1 | 41 42 | 9863 | -0.080326 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9681
|
||
|
||
Printed all single excitations greater than 0.194227
|
||
|
||
Printed all double excitations greater than 0.047707
|
||
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= 0.689823
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.649739 17.680288
|
||
2 0.688982 18.748148
|
||
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= 0.688982
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.649737 17.680255
|
||
2 0.688980 18.748109
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -197.434137511281307
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6803 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8576 %
|
||
|
||
Double Excitation Contribution : 3.1424 %
|
||
|
||
||T1||/||T2|| : 5.5519
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | -0.694939 |
|
||
| 3 7 | 1 1 | 63 | | 0.694939 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | -0.038236 |
|
||
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | 0.046396 |
|
||
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.059728 |
|
||
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.046396 |
|
||
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | 0.038236 |
|
||
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.059728 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9901
|
||
|
||
Printed all single excitations greater than 0.196833
|
||
|
||
Printed all double excitations greater than 0.035453
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7481 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5966 %
|
||
|
||
Double Excitation Contribution : 3.4034 %
|
||
|
||
||T1||/||T2|| : 5.3275
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | 0.693306 |
|
||
| 3 7 | 1 1 | 63 | | 0.693306 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | 0.041227 |
|
||
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.046254 |
|
||
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.058868 |
|
||
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.046254 |
|
||
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | 0.041227 |
|
||
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.058868 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9879
|
||
|
||
Printed all single excitations greater than 0.196567
|
||
|
||
Printed all double excitations greater than 0.036897
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.649737
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.649697 17.679155
|
||
|
||
Converged root to diff. 0.000040 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -197.473420875233160
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6792 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8624 %
|
||
|
||
Double Excitation Contribution : 3.1376 %
|
||
|
||
||T1||/||T2|| : 5.5562
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | -0.694957 |
|
||
| 3 7 | 1 1 | 63 | | 0.694957 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | -0.038176 |
|
||
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | 0.046359 |
|
||
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.059666 |
|
||
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.046359 |
|
||
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | 0.038176 |
|
||
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.059666 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9901
|
||
|
||
Printed all single excitations greater than 0.196837
|
||
|
||
Printed all double excitations greater than 0.035426
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 23855
|
||
Converging for 3 roots.
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.162203
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6063663648 16.5000681247
|
||
2 0.6348102400 17.2740653419
|
||
3 1.1646007651 31.6903988701
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -197.516751506184278
|
||
@@ 5 2 -197.488307630958019
|
||
@@ 5 3 -196.958517105897840
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5001 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1604 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2579 % / 0.5817 %
|
||
|
||
||T1||/||T2|| : 10.8677
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | 0.698889 |
|
||
| 3 7 | 1 1 | 63 | | 0.698889 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.019428 |
|
||
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.024897 |
|
||
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | -0.019428 |
|
||
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | -0.024897 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9894
|
||
|
||
|
||
Printed all single excitations greater than 0.199159
|
||
|
||
|
||
Printed all double excitations greater than 0.018326
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2741 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0589 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2296 % / 0.7115 %
|
||
|
||
||T1||/||T2|| : 10.2598
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | 0.702111 |
|
||
| 3 7 | 1 1 | 63 | | -0.702111 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.022438 |
|
||
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.025361 |
|
||
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | 0.022438 |
|
||
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.025361 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9941
|
||
|
||
|
||
Printed all single excitations greater than 0.199057
|
||
|
||
|
||
Printed all double excitations greater than 0.019402
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.6904 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5911 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4135 % / 0.9954 %
|
||
|
||
||T1||/||T2|| : 8.3653
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 2 1 | 44 | | -0.202507 |
|
||
| 5 1 | 1 2 | 15 | | 0.951504 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 6 2 1 2 | 41 15 | (+) 1007 | 0.029980 |
|
||
| 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.035179 |
|
||
| 1 1 5 1 | 6 2 1 2 | 48 15 | (+) 1014 | 0.029980 |
|
||
| 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.035179 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
|
||
Printed all single excitations greater than 0.198586
|
||
|
||
|
||
Printed all double excitations greater than 0.023739
|
||
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= 1.164601
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.606374 16.500263
|
||
2 0.634817 17.274260
|
||
3 1.164610 31.690639
|
||
|
||
Converged root to diff. -0.000009 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -196.958508294875912
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5003 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1604 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2579 % / 0.5817 %
|
||
|
||
||T1||/||T2|| : 10.8677
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | 0.698889 |
|
||
| 3 7 | 1 1 | 63 | | 0.698889 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.019428 |
|
||
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.024897 |
|
||
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | -0.019428 |
|
||
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | -0.024897 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9894
|
||
|
||
|
||
Printed all single excitations greater than 0.199159
|
||
|
||
|
||
Printed all double excitations greater than 0.018326
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2743 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0589 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2296 % / 0.7115 %
|
||
|
||
||T1||/||T2|| : 10.2598
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | 0.702111 |
|
||
| 3 7 | 1 1 | 63 | | -0.702111 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.022438 |
|
||
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.025361 |
|
||
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | 0.022438 |
|
||
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.025361 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9941
|
||
|
||
|
||
Printed all single excitations greater than 0.199057
|
||
|
||
|
||
Printed all double excitations greater than 0.019402
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.6906 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5911 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4135 % / 0.9954 %
|
||
|
||
||T1||/||T2|| : 8.3653
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 2 1 | 44 | | -0.202507 |
|
||
| 5 1 | 1 2 | 15 | | 0.951504 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 6 2 1 2 | 41 15 | (+) 1007 | 0.029980 |
|
||
| 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.035179 |
|
||
| 1 1 5 1 | 6 2 1 2 | 48 15 | (+) 1014 | 0.029980 |
|
||
| 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.035179 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
|
||
Printed all single excitations greater than 0.198586
|
||
|
||
|
||
Printed all double excitations greater than 0.023739
|
||
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= 0.634817
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.605514 16.476876
|
||
2 0.634025 17.252700
|
||
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= 0.634025
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.605512 16.476830
|
||
2 0.634023 17.252654
|
||
|
||
Converged root to diff. 0.000002 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -197.489094492313257
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4768 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1816 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2512 % / 0.5672 %
|
||
|
||
||T1||/||T2|| : 11.0087
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | 0.698962 |
|
||
| 3 7 | 1 1 | 63 | | 0.698962 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.018912 |
|
||
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.024354 |
|
||
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | -0.018912 |
|
||
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | -0.024354 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9894
|
||
|
||
|
||
Printed all single excitations greater than 0.199180
|
||
|
||
|
||
Printed all double excitations greater than 0.018093
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2527 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0826 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2238 % / 0.6936 %
|
||
|
||
||T1||/||T2|| : 10.3922
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | 0.702195 |
|
||
| 3 7 | 1 1 | 63 | | -0.702195 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.021923 |
|
||
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.024792 |
|
||
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | 0.021923 |
|
||
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.024792 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9942
|
||
|
||
|
||
Printed all single excitations greater than 0.199080
|
||
|
||
|
||
Printed all double excitations greater than 0.019157
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.605512
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.605479 16.475909
|
||
|
||
Converged root to diff. 0.000034 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -197.517639345459401
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4759 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1826 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2509 % / 0.5666 %
|
||
|
||
||T1||/||T2|| : 11.0151
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | 0.698965 |
|
||
| 3 7 | 1 1 | 63 | | 0.698965 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.018892 |
|
||
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.024331 |
|
||
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | -0.018892 |
|
||
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | -0.024331 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9894
|
||
|
||
|
||
Printed all single excitations greater than 0.199181
|
||
|
||
|
||
Printed all double excitations greater than 0.018083
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11448
|
||
Converging for 3 roots.
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.352764
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6013594526 16.3638231123
|
||
2 0.7421172982 20.1940389295
|
||
3 1.2940187405 35.2120411223
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -197.521758418413299
|
||
@@ 6 2 -197.381000572813235
|
||
@@ 6 3 -196.829099130501191
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3638 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6211 %
|
||
|
||
Double Excitation Contribution : 3.3789 %
|
||
|
||
||T1||/||T2|| : 5.3475
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 39 | | 0.970955 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 6 9 1 1 | 6 49 | 6324 | -0.038640 |
|
||
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.041671 |
|
||
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | 0.079263 |
|
||
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | 0.059204 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
Printed all single excitations greater than 0.196592
|
||
|
||
Printed all double excitations greater than 0.036764
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1940 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1020 %
|
||
|
||
Double Excitation Contribution : 3.8980 %
|
||
|
||
||T1||/||T2|| : 4.9653
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 40 | | 0.966954 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | 0.089822 |
|
||
| 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | 0.069858 |
|
||
| 5 5 2 5 | 7 10 1 1 | 21 50 | 6393 | 0.041542 |
|
||
| 2 5 5 5 | 2 10 1 1 | 33 50 | 6405 | -0.041655 |
|
||
| 1 5 6 5 | 9 10 1 1 | 47 50 | 6419 | -0.040903 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9763
|
||
|
||
Printed all single excitations greater than 0.196063
|
||
|
||
Printed all double excitations greater than 0.039487
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.2120 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.8024 %
|
||
|
||
Double Excitation Contribution : 90.1976 %
|
||
|
||
||T1||/||T2|| : 0.3297
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 32 | | -0.073317 |
|
||
| 5 2 | 1 1 | 15 | | -0.299850 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | 0.654185 |
|
||
| 3 7 6 5 | 2 5 1 1 | 25 35 | 10679 | 0.617940 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9514
|
||
|
||
Printed all single excitations greater than 0.062618
|
||
|
||
Printed all double excitations greater than 0.189945
|
||
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= 1.294019
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.601243 16.360647
|
||
2 0.742001 20.190885
|
||
3 1.297478 35.306166
|
||
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= 1.297478
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.601251 16.360863
|
||
2 0.742010 20.191107
|
||
3 1.297285 35.300928
|
||
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= 1.297285
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.601250 16.360851
|
||
2 0.742009 20.191095
|
||
3 1.297296 35.301213
|
||
|
||
Converged root to diff. -0.000010 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -196.825822127774842
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3609 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6327 %
|
||
|
||
Double Excitation Contribution : 3.3673 %
|
||
|
||
||T1||/||T2|| : 5.3570
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 39 | | 0.971006 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 6 9 1 1 | 6 49 | 6324 | -0.038550 |
|
||
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.041589 |
|
||
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | 0.079023 |
|
||
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | 0.058978 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
Printed all single excitations greater than 0.196604
|
||
|
||
Printed all double excitations greater than 0.036700
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1911 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1187 %
|
||
|
||
Double Excitation Contribution : 3.8813 %
|
||
|
||
||T1||/||T2|| : 4.9764
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 40 | | 0.967028 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | 0.089552 |
|
||
| 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | 0.069588 |
|
||
| 5 5 2 5 | 7 10 1 1 | 21 50 | 6393 | 0.041448 |
|
||
| 2 5 5 5 | 2 10 1 1 | 33 50 | 6405 | -0.041561 |
|
||
| 1 5 6 5 | 9 10 1 1 | 47 50 | 6419 | -0.040811 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9763
|
||
|
||
Printed all single excitations greater than 0.196080
|
||
|
||
Printed all double excitations greater than 0.039402
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.3012 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.5391 %
|
||
|
||
Double Excitation Contribution : 88.4609 %
|
||
|
||
||T1||/||T2|| : 0.3612
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 32 | | -0.076034 |
|
||
| 5 2 | 1 1 | 15 | | -0.326293 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | 0.655206 |
|
||
| 3 7 6 5 | 2 5 1 1 | 25 35 | 10679 | 0.599885 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9494
|
||
|
||
Printed all single excitations greater than 0.067938
|
||
|
||
Printed all double excitations greater than 0.188107
|
||
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= 0.742009
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.600395 16.337583
|
||
2 0.741149 20.167702
|
||
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= 0.741149
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.600394 16.337546
|
||
2 0.741148 20.167663
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -197.381969880253735
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3375 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7247 %
|
||
|
||
Double Excitation Contribution : 3.2753 %
|
||
|
||
||T1||/||T2|| : 5.4343
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 39 | | 0.971398 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 6 9 1 1 | 6 49 | 6324 | -0.037852 |
|
||
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.040984 |
|
||
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | 0.077094 |
|
||
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | 0.057166 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
Printed all single excitations greater than 0.196697
|
||
|
||
Printed all double excitations greater than 0.036196
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1677 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2483 %
|
||
|
||
Double Excitation Contribution : 3.7517 %
|
||
|
||
||T1||/||T2|| : 5.0650
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 40 | | 0.967598 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | 0.087398 |
|
||
| 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | 0.067475 |
|
||
| 5 5 2 5 | 7 10 1 1 | 21 50 | 6393 | 0.040730 |
|
||
| 2 5 5 5 | 2 10 1 1 | 33 50 | 6405 | -0.040859 |
|
||
| 1 5 6 5 | 9 10 1 1 | 47 50 | 6419 | -0.040120 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
Printed all single excitations greater than 0.196212
|
||
|
||
Printed all double excitations greater than 0.038739
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.600394
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.600229 16.333056
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.600229
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.600229 16.333050
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -197.522889318272973
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3330 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7437 %
|
||
|
||
Double Excitation Contribution : 3.2563 %
|
||
|
||
||T1||/||T2|| : 5.4506
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 39 | | 0.971490 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 6 9 1 1 | 6 49 | 6324 | -0.037702 |
|
||
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.040845 |
|
||
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | 0.076710 |
|
||
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | 0.056809 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
Printed all single excitations greater than 0.196717
|
||
|
||
Printed all double excitations greater than 0.036091
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 22842
|
||
Converging for 3 roots.
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.340736
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5821640524 15.8414897034
|
||
2 0.7328406120 19.9416074591
|
||
3 1.2752544307 34.7014382801
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -197.540953818578259
|
||
@@ 6 2 -197.390277258941381
|
||
@@ 6 3 -196.847863440257584
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8415 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9972 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2678 % / 0.7350 %
|
||
|
||
||T1||/||T2|| : 9.9356
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 39 | | 0.988440 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.022102 |
|
||
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | -0.035772 |
|
||
| 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | 0.023436 |
|
||
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | -0.030433 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9901
|
||
|
||
|
||
Printed all single excitations greater than 0.198995
|
||
|
||
|
||
Printed all double excitations greater than 0.020028
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9416 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8454 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2890 % / 0.8656 %
|
||
|
||
||T1||/||T2|| : 9.2528
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 40 | | 0.987147 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | -0.040720 |
|
||
| 6 5 1 5 | 7 11 2 1 | 14 51 | (+) 6440 | 0.028478 |
|
||
| 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | -0.035927 |
|
||
| 1 5 6 5 | 9 10 1 1 | 47 50 | (-) 6419 | 0.021839 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9893
|
||
|
||
|
||
Printed all single excitations greater than 0.198842
|
||
|
||
|
||
Printed all double excitations greater than 0.021490
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.7014 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.9791 %
|
||
|
||
Double Excitation Contribution (+/-): 9.0075 % / 89.0134 %
|
||
|
||
||T1||/||T2|| : 0.1421
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 32 | | 0.060309 |
|
||
| 5 2 | 1 1 | 15 | | -0.124432 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.315962 |
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | 0.373136 |
|
||
| 3 7 6 5 | 2 5 1 1 | 25 35 | (+) 10679 | 0.291756 |
|
||
| 3 7 6 5 | 2 5 1 1 | 25 35 | (-) 10679 | 0.768514 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9664
|
||
|
||
|
||
Printed all single excitations greater than 0.028136
|
||
|
||
|
||
Printed all double excitations greater than 0.198011
|
||
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= 1.275254
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.582027 15.837762
|
||
2 0.732697 19.937698
|
||
3 1.279531 34.817820
|
||
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= 1.279531
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.582041 15.838152
|
||
2 0.732713 19.938144
|
||
3 1.279257 34.810357
|
||
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= 1.279257
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.582040 15.838127
|
||
2 0.732712 19.938115
|
||
3 1.279274 34.810825
|
||
|
||
Converged root to diff. -0.000017 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -196.843843534330745
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8381 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0012 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2668 % / 0.7321 %
|
||
|
||
||T1||/||T2|| : 9.9557
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 39 | | 0.988457 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.022048 |
|
||
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | -0.035647 |
|
||
| 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | 0.023319 |
|
||
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | -0.030309 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9901
|
||
|
||
|
||
Printed all single excitations greater than 0.198999
|
||
|
||
|
||
Printed all double excitations greater than 0.019988
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9381 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8512 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2875 % / 0.8613 %
|
||
|
||
||T1||/||T2|| : 9.2763
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 40 | | 0.987171 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | -0.040569 |
|
||
| 6 5 1 5 | 7 11 2 1 | 14 51 | (+) 6440 | 0.028335 |
|
||
| 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | -0.035779 |
|
||
| 1 5 6 5 | 9 10 1 1 | 47 50 | (-) 6419 | 0.021780 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9893
|
||
|
||
|
||
Printed all single excitations greater than 0.198848
|
||
|
||
|
||
Printed all double excitations greater than 0.021436
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.8108 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.5578 %
|
||
|
||
Double Excitation Contribution (+/-): 9.0433 % / 88.3989 %
|
||
|
||
||T1||/||T2|| : 0.1620
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 32 | | 0.062407 |
|
||
| 5 2 | 1 1 | 15 | | -0.145066 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.303902 |
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | 0.381966 |
|
||
| 3 7 6 5 | 2 5 1 1 | 25 35 | (+) 10679 | 0.292237 |
|
||
| 3 7 6 5 | 2 5 1 1 | 25 35 | (-) 10679 | 0.764964 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9663
|
||
|
||
|
||
Printed all single excitations greater than 0.031986
|
||
|
||
|
||
Printed all double excitations greater than 0.197426
|
||
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= 0.732712
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.581139 15.813608
|
||
2 0.731766 19.912365
|
||
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= 0.731766
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.581137 15.813546
|
||
2 0.731763 19.912294
|
||
|
||
Converged root to diff. 0.000003 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -197.391354518678241
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8135 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0288 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2595 % / 0.7117 %
|
||
|
||
||T1||/||T2|| : 10.0976
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 39 | | 0.988572 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.021682 |
|
||
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | -0.034753 |
|
||
| 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | 0.022513 |
|
||
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | -0.029447 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9901
|
||
|
||
|
||
Printed all single excitations greater than 0.199026
|
||
|
||
|
||
Printed all double excitations greater than 0.019710
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9123 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8907 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2772 % / 0.8321 %
|
||
|
||
||T1||/||T2|| : 9.4419
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 40 | | 0.987330 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | -0.039525 |
|
||
| 6 5 1 5 | 7 11 2 1 | 14 51 | (+) 6440 | 0.027357 |
|
||
| 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | -0.034764 |
|
||
| 1 5 6 5 | 9 10 1 1 | 47 50 | (-) 6419 | 0.021384 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9893
|
||
|
||
|
||
Printed all single excitations greater than 0.198888
|
||
|
||
|
||
Printed all double excitations greater than 0.021064
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.581137
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.580950 15.808448
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.580950
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.580949 15.808437
|
||
|
||
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 -197.542168492533335
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8084 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0350 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2579 % / 0.7071 %
|
||
|
||
||T1||/||T2|| : 10.1305
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 39 | | 0.988601 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.021597 |
|
||
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | -0.034555 |
|
||
| 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | 0.022339 |
|
||
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | -0.029257 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9901
|
||
|
||
|
||
Printed all single excitations greater than 0.199033
|
||
|
||
|
||
Printed all double excitations greater than 0.019647
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11448
|
||
Converging for 3 roots.
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.352764
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6013594526 16.3638231123
|
||
2 0.7421172982 20.1940389295
|
||
3 1.2940187405 35.2120411223
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -197.521758418413270
|
||
@@ 7 2 -197.381000572813235
|
||
@@ 7 3 -196.829099130501191
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3638 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6211 %
|
||
|
||
Double Excitation Contribution : 3.3789 %
|
||
|
||
||T1||/||T2|| : 5.3475
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 42 | | 0.970955 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.041671 |
|
||
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | 0.059204 |
|
||
| 1 5 7 5 | 7 12 1 1 | 48 52 | 8526 | -0.038640 |
|
||
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | 0.079263 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
Printed all single excitations greater than 0.196592
|
||
|
||
Printed all double excitations greater than 0.036764
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1940 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1020 %
|
||
|
||
Double Excitation Contribution : 3.8980 %
|
||
|
||
||T1||/||T2|| : 4.9653
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 43 | | 0.966954 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 5 | 2 14 2 1 | 9 54 | 8595 | 0.041542 |
|
||
| 5 5 3 5 | 11 14 1 1 | 28 54 | 8614 | -0.041655 |
|
||
| 3 5 5 5 | 4 14 1 1 | 35 54 | 8621 | -0.040903 |
|
||
| 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | 0.069858 |
|
||
| 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | 0.089822 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9763
|
||
|
||
Printed all single excitations greater than 0.196063
|
||
|
||
Printed all double excitations greater than 0.039487
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.2120 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.8024 %
|
||
|
||
Double Excitation Contribution : 90.1976 %
|
||
|
||
||T1||/||T2|| : 0.3297
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 32 | | -0.073317 |
|
||
| 5 3 | 1 1 | 18 | | -0.299850 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | 0.654185 |
|
||
| 3 5 6 6 | 7 8 1 1 | 30 45 | 11054 | 0.617940 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9514
|
||
|
||
Printed all single excitations greater than 0.062618
|
||
|
||
Printed all double excitations greater than 0.189945
|
||
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= 1.294019
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.601243 16.360647
|
||
2 0.742001 20.190885
|
||
3 1.297478 35.306166
|
||
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= 1.297478
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.601251 16.360863
|
||
2 0.742010 20.191107
|
||
3 1.297285 35.300928
|
||
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= 1.297285
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.601250 16.360851
|
||
2 0.742009 20.191095
|
||
3 1.297296 35.301213
|
||
|
||
Converged root to diff. -0.000010 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -196.825822127774842
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3609 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6327 %
|
||
|
||
Double Excitation Contribution : 3.3673 %
|
||
|
||
||T1||/||T2|| : 5.3570
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 42 | | 0.971006 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.041589 |
|
||
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | 0.058978 |
|
||
| 1 5 7 5 | 7 12 1 1 | 48 52 | 8526 | -0.038550 |
|
||
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | 0.079023 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
Printed all single excitations greater than 0.196604
|
||
|
||
Printed all double excitations greater than 0.036700
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1911 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1187 %
|
||
|
||
Double Excitation Contribution : 3.8813 %
|
||
|
||
||T1||/||T2|| : 4.9764
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 43 | | 0.967028 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 5 | 2 14 2 1 | 9 54 | 8595 | 0.041448 |
|
||
| 5 5 3 5 | 11 14 1 1 | 28 54 | 8614 | -0.041561 |
|
||
| 3 5 5 5 | 4 14 1 1 | 35 54 | 8621 | -0.040811 |
|
||
| 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | 0.069588 |
|
||
| 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | 0.089552 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9763
|
||
|
||
Printed all single excitations greater than 0.196080
|
||
|
||
Printed all double excitations greater than 0.039402
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.3012 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.5391 %
|
||
|
||
Double Excitation Contribution : 88.4609 %
|
||
|
||
||T1||/||T2|| : 0.3612
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 32 | | -0.076034 |
|
||
| 5 3 | 1 1 | 18 | | -0.326293 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | 0.655206 |
|
||
| 3 5 6 6 | 7 8 1 1 | 30 45 | 11054 | 0.599885 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9494
|
||
|
||
Printed all single excitations greater than 0.067938
|
||
|
||
Printed all double excitations greater than 0.188107
|
||
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= 0.742009
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.600395 16.337583
|
||
2 0.741149 20.167702
|
||
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= 0.741149
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.600394 16.337546
|
||
2 0.741148 20.167663
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -197.381969880253735
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3375 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7247 %
|
||
|
||
Double Excitation Contribution : 3.2753 %
|
||
|
||
||T1||/||T2|| : 5.4343
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 42 | | 0.971398 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.040984 |
|
||
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | 0.057166 |
|
||
| 1 5 7 5 | 7 12 1 1 | 48 52 | 8526 | -0.037852 |
|
||
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | 0.077094 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
Printed all single excitations greater than 0.196697
|
||
|
||
Printed all double excitations greater than 0.036196
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1677 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2483 %
|
||
|
||
Double Excitation Contribution : 3.7517 %
|
||
|
||
||T1||/||T2|| : 5.0650
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 43 | | 0.967598 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 5 | 2 14 2 1 | 9 54 | 8595 | 0.040730 |
|
||
| 5 5 3 5 | 11 14 1 1 | 28 54 | 8614 | -0.040859 |
|
||
| 3 5 5 5 | 4 14 1 1 | 35 54 | 8621 | -0.040120 |
|
||
| 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | 0.067475 |
|
||
| 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | 0.087398 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
Printed all single excitations greater than 0.196212
|
||
|
||
Printed all double excitations greater than 0.038739
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.600394
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.600229 16.333056
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.600229
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.600229 16.333050
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -197.522889318272973
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3330 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7437 %
|
||
|
||
Double Excitation Contribution : 3.2563 %
|
||
|
||
||T1||/||T2|| : 5.4506
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 42 | | 0.971490 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.040845 |
|
||
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | 0.056809 |
|
||
| 1 5 7 5 | 7 12 1 1 | 48 52 | 8526 | -0.037702 |
|
||
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | 0.076710 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
Printed all single excitations greater than 0.196717
|
||
|
||
Printed all double excitations greater than 0.036091
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 22842
|
||
Converging for 3 roots.
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.340736
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5821640524 15.8414897034
|
||
2 0.7328406120 19.9416074591
|
||
3 1.2752544307 34.7014382801
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -197.540953818578259
|
||
@@ 7 2 -197.390277258941381
|
||
@@ 7 3 -196.847863440257584
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8415 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9972 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2678 % / 0.7350 %
|
||
|
||
||T1||/||T2|| : 9.9356
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 42 | | 0.988440 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | -0.023436 |
|
||
| 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.022102 |
|
||
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | -0.030433 |
|
||
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | -0.035772 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9901
|
||
|
||
|
||
Printed all single excitations greater than 0.198995
|
||
|
||
|
||
Printed all double excitations greater than 0.020028
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9416 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8454 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2890 % / 0.8656 %
|
||
|
||
||T1||/||T2|| : 9.2528
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 43 | | 0.987147 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 7 2 6 | 2 5 1 1 | 16 28 | (+) 5200 | -0.028478 |
|
||
| 3 5 5 5 | 4 14 1 1 | 35 54 | (-) 8621 | 0.021839 |
|
||
| 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | -0.035927 |
|
||
| 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | -0.040720 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9893
|
||
|
||
|
||
Printed all single excitations greater than 0.198842
|
||
|
||
|
||
Printed all double excitations greater than 0.021490
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.7014 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.9791 %
|
||
|
||
Double Excitation Contribution (+/-): 9.0075 % / 89.0134 %
|
||
|
||
||T1||/||T2|| : 0.1421
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 32 | | 0.060309 |
|
||
| 5 3 | 1 1 | 18 | | -0.124432 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | 0.373136 |
|
||
| 1 5 5 7 | 2 4 1 1 | 44 44 | (+) 3011 | -0.291756 |
|
||
| 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.315962 |
|
||
| 3 5 6 6 | 7 8 1 1 | 30 45 | (-) 11054 | 0.768514 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9664
|
||
|
||
|
||
Printed all single excitations greater than 0.028136
|
||
|
||
|
||
Printed all double excitations greater than 0.198011
|
||
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= 1.275254
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.582027 15.837762
|
||
2 0.732697 19.937698
|
||
3 1.279531 34.817820
|
||
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= 1.279531
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.582041 15.838152
|
||
2 0.732713 19.938144
|
||
3 1.279257 34.810357
|
||
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= 1.279257
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.582040 15.838127
|
||
2 0.732712 19.938115
|
||
3 1.279274 34.810825
|
||
|
||
Converged root to diff. -0.000017 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -196.843843534330716
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8381 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0012 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2668 % / 0.7321 %
|
||
|
||
||T1||/||T2|| : 9.9557
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 42 | | 0.988457 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | -0.023319 |
|
||
| 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.022048 |
|
||
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | -0.030309 |
|
||
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | -0.035647 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9901
|
||
|
||
|
||
Printed all single excitations greater than 0.198999
|
||
|
||
|
||
Printed all double excitations greater than 0.019988
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9381 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8512 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2875 % / 0.8613 %
|
||
|
||
||T1||/||T2|| : 9.2763
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 43 | | 0.987171 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 7 2 6 | 2 5 1 1 | 16 28 | (+) 5200 | -0.028335 |
|
||
| 3 5 5 5 | 4 14 1 1 | 35 54 | (-) 8621 | 0.021780 |
|
||
| 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | -0.035779 |
|
||
| 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | -0.040569 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9893
|
||
|
||
|
||
Printed all single excitations greater than 0.198848
|
||
|
||
|
||
Printed all double excitations greater than 0.021436
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.8108 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.5578 %
|
||
|
||
Double Excitation Contribution (+/-): 9.0433 % / 88.3989 %
|
||
|
||
||T1||/||T2|| : 0.1620
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 32 | | 0.062407 |
|
||
| 5 3 | 1 1 | 18 | | -0.145066 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | 0.381966 |
|
||
| 1 5 5 7 | 2 4 1 1 | 44 44 | (+) 3011 | -0.292237 |
|
||
| 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.303902 |
|
||
| 3 5 6 6 | 7 8 1 1 | 30 45 | (-) 11054 | 0.764964 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9663
|
||
|
||
|
||
Printed all single excitations greater than 0.031986
|
||
|
||
|
||
Printed all double excitations greater than 0.197426
|
||
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= 0.732712
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.581139 15.813608
|
||
2 0.731766 19.912365
|
||
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= 0.731766
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.581137 15.813546
|
||
2 0.731763 19.912294
|
||
|
||
Converged root to diff. 0.000003 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -197.391354518678213
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8135 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0288 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2595 % / 0.7117 %
|
||
|
||
||T1||/||T2|| : 10.0976
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 42 | | 0.988572 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | -0.022513 |
|
||
| 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.021682 |
|
||
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | -0.029447 |
|
||
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | -0.034753 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9901
|
||
|
||
|
||
Printed all single excitations greater than 0.199026
|
||
|
||
|
||
Printed all double excitations greater than 0.019710
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9123 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8907 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2772 % / 0.8321 %
|
||
|
||
||T1||/||T2|| : 9.4419
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 43 | | 0.987330 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 7 2 6 | 2 5 1 1 | 16 28 | (+) 5200 | -0.027357 |
|
||
| 3 5 5 5 | 4 14 1 1 | 35 54 | (-) 8621 | 0.021384 |
|
||
| 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | -0.034764 |
|
||
| 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | -0.039525 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9893
|
||
|
||
|
||
Printed all single excitations greater than 0.198888
|
||
|
||
|
||
Printed all double excitations greater than 0.021064
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.581137
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.580950 15.808448
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.580950
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.580949 15.808437
|
||
|
||
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 -197.542168492533335
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8084 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0350 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2579 % / 0.7071 %
|
||
|
||
||T1||/||T2|| : 10.1305
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 42 | | 0.988601 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | -0.022339 |
|
||
| 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.021597 |
|
||
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | -0.029257 |
|
||
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | -0.034555 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9901
|
||
|
||
|
||
Printed all single excitations greater than 0.199033
|
||
|
||
|
||
Printed all double excitations greater than 0.019647
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 10938
|
||
Converging for 3 roots.
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.509771
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6510437909 17.7158027306
|
||
2 0.6551139011 17.8265560632
|
||
3 1.2507853697 34.0356012580
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -197.472074080127243
|
||
@@ 8 2 -197.468003969921426
|
||
@@ 8 3 -196.872332501327520
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7158 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7227 %
|
||
|
||
Double Excitation Contribution : 3.2773 %
|
||
|
||
||T1||/||T2|| : 5.4326
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.694452 |
|
||
| 3 6 | 1 1 | 24 | | 0.694452 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.054991 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.046889 |
|
||
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | 0.046889 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.054991 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9874
|
||
|
||
Printed all single excitations greater than 0.196695
|
||
|
||
Printed all double excitations greater than 0.036206
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8266 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8558 %
|
||
|
||
Double Excitation Contribution : 3.1442 %
|
||
|
||
||T1||/||T2|| : 5.5502
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.694808 |
|
||
| 3 6 | 1 1 | 24 | | -0.694808 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.054832 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | -0.044705 |
|
||
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | 0.044705 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.054831 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
Printed all single excitations greater than 0.196831
|
||
|
||
Printed all double excitations greater than 0.035464
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.0356 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0115 %
|
||
|
||
Double Excitation Contribution : 99.9885 %
|
||
|
||
||T1||/||T2|| : 0.0107
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | -0.003023 |
|
||
| 2 7 | 2 1 | 32 | | -0.005986 |
|
||
| 2 7 | 3 1 | 33 | | 0.003289 |
|
||
| 3 6 | 1 1 | 24 | | -0.003023 |
|
||
| 3 6 | 2 1 | 25 | | -0.005986 |
|
||
| 3 6 | 3 1 | 26 | | 0.003288 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 8 6 6 | 3 2 1 1 | 41 39 | 4646 | 0.671623 |
|
||
| 3 5 5 6 | 7 5 1 1 | 38 42 | 7721 | 0.671665 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9499
|
||
|
||
Printed all single excitations greater than 0.002143
|
||
|
||
Printed all double excitations greater than 0.199989
|
||
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= 1.250785
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.650533 17.701908
|
||
2 0.654586 17.812194
|
||
3 1.269667 34.549395
|
||
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= 1.269667
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.650565 17.702774
|
||
2 0.654619 17.813088
|
||
3 1.268401 34.514960
|
||
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= 1.268401
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.650562 17.702701
|
||
2 0.654616 17.813013
|
||
3 1.268487 34.517283
|
||
|
||
Converged root to diff. -0.000085 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -196.854631035517514
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7027 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7700 %
|
||
|
||
Double Excitation Contribution : 3.2300 %
|
||
|
||
||T1||/||T2|| : 5.4736
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.694622 |
|
||
| 3 6 | 1 1 | 24 | | 0.694623 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.054288 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.046196 |
|
||
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | 0.046196 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.054288 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
Printed all single excitations greater than 0.196744
|
||
|
||
Printed all double excitations greater than 0.035944
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8130 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9016 %
|
||
|
||
Double Excitation Contribution : 3.0984 %
|
||
|
||
||T1||/||T2|| : 5.5924
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.694972 |
|
||
| 3 6 | 1 1 | 24 | | -0.694972 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.054120 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | -0.044019 |
|
||
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | 0.044019 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.054120 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9878
|
||
|
||
Printed all single excitations greater than 0.196877
|
||
|
||
Printed all double excitations greater than 0.035204
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.5173 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0120 %
|
||
|
||
Double Excitation Contribution : 99.9880 %
|
||
|
||
||T1||/||T2|| : 0.0110
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | -0.003179 |
|
||
| 2 7 | 2 1 | 32 | | -0.006111 |
|
||
| 2 7 | 3 1 | 33 | | 0.003320 |
|
||
| 3 6 | 1 1 | 24 | | -0.003179 |
|
||
| 3 6 | 2 1 | 25 | | -0.006111 |
|
||
| 3 6 | 3 1 | 26 | | 0.003320 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 8 6 6 | 3 2 1 1 | 41 39 | 4646 | 0.670847 |
|
||
| 3 5 5 6 | 7 5 1 1 | 38 42 | 7721 | 0.670897 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9488
|
||
|
||
Printed all single excitations greater than 0.002195
|
||
|
||
Printed all double excitations greater than 0.199988
|
||
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= 0.654616
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.649700 17.679237
|
||
2 0.653723 17.788710
|
||
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= 0.653723
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.649699 17.679203
|
||
2 0.653722 17.788675
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -197.469396086778147
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6792 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8621 %
|
||
|
||
Double Excitation Contribution : 3.1379 %
|
||
|
||
||T1||/||T2|| : 5.5560
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.694955 |
|
||
| 3 6 | 1 1 | 24 | | 0.694955 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.052944 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.044884 |
|
||
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | 0.044884 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.052944 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
Printed all single excitations greater than 0.196837
|
||
|
||
Printed all double excitations greater than 0.035428
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7887 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9908 %
|
||
|
||
Double Excitation Contribution : 3.0092 %
|
||
|
||
||T1||/||T2|| : 5.6772
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.695293 |
|
||
| 3 6 | 1 1 | 24 | | -0.695293 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.052764 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | -0.042724 |
|
||
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | 0.042724 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.052764 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9880
|
||
|
||
Printed all single excitations greater than 0.196968
|
||
|
||
Printed all double excitations greater than 0.034694
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.649699
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.649693 17.679050
|
||
|
||
Converged root to diff. 0.000006 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -197.473424704394660
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6791 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8621 %
|
||
|
||
Double Excitation Contribution : 3.1379 %
|
||
|
||
||T1||/||T2|| : 5.5560
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.694955 |
|
||
| 3 6 | 1 1 | 24 | | 0.694955 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.052944 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.044884 |
|
||
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | 0.044884 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.052944 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
Printed all single excitations greater than 0.196837
|
||
|
||
Printed all double excitations greater than 0.035428
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 21839
|
||
Converging for 3 roots.
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.499870
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6355153206 17.2932515605
|
||
2 0.6573938778 17.8885973855
|
||
3 1.2429686790 33.8228982843
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -197.487602550376494
|
||
@@ 8 2 -197.465723993210418
|
||
@@ 8 3 -196.880149192023055
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2933 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0390 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2345 % / 0.7265 %
|
||
|
||
||T1||/||T2|| : 10.1518
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.702040 |
|
||
| 3 6 | 1 1 | 24 | | 0.702040 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.026003 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.022719 |
|
||
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | -0.022719 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.026003 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9940
|
||
|
||
|
||
Printed all single excitations greater than 0.199037
|
||
|
||
|
||
Printed all double excitations greater than 0.019606
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8886 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9610 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2557 % / 0.7833 %
|
||
|
||
||T1||/||T2|| : 9.7594
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | -0.702340 |
|
||
| 3 6 | 1 1 | 24 | | 0.702340 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.026197 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.023776 |
|
||
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.023776 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.026197 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9945
|
||
|
||
|
||
Printed all single excitations greater than 0.198958
|
||
|
||
|
||
Printed all double excitations greater than 0.020386
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.8229 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0103 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0678 % / 99.9220 %
|
||
|
||
||T1||/||T2|| : 0.0101
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.004883 |
|
||
| 2 7 | 2 1 | 32 | | 0.003201 |
|
||
| 3 6 | 1 1 | 24 | | 0.004883 |
|
||
| 3 6 | 2 1 | 25 | | 0.003201 |
|
||
| 6 3 | 1 1 | 14 | | -0.003740 |
|
||
| 7 2 | 1 1 | 7 | | -0.003740 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | 0.692788 |
|
||
| 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | 0.692788 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
|
||
Printed all single excitations greater than 0.002027
|
||
|
||
|
||
Printed all double excitations greater than 0.199990
|
||
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= 1.242969
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.634961 17.278166
|
||
2 0.656864 17.874167
|
||
3 1.261382 34.323940
|
||
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= 1.261382
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.634996 17.279108
|
||
2 0.656896 17.875060
|
||
3 1.260167 34.290887
|
||
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= 1.260167
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.634992 17.279003
|
||
2 0.656892 17.874953
|
||
3 1.260247 34.293079
|
||
|
||
Converged root to diff. -0.000081 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -196.862870384396302
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2790 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0536 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2309 % / 0.7155 %
|
||
|
||
||T1||/||T2|| : 10.2306
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.702091 |
|
||
| 3 6 | 1 1 | 24 | | 0.702091 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.025659 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.022379 |
|
||
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | -0.022379 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.025659 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9941
|
||
|
||
|
||
Printed all single excitations greater than 0.199051
|
||
|
||
|
||
Printed all double excitations greater than 0.019456
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8750 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9771 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2517 % / 0.7713 %
|
||
|
||
||T1||/||T2|| : 9.8367
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | -0.702397 |
|
||
| 3 6 | 1 1 | 24 | | 0.702397 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.025836 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.023422 |
|
||
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.023422 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.025836 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9946
|
||
|
||
|
||
Printed all single excitations greater than 0.198974
|
||
|
||
|
||
Printed all double excitations greater than 0.020228
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.2931 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0110 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0708 % / 99.9183 %
|
||
|
||
||T1||/||T2|| : 0.0105
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.004974 |
|
||
| 2 7 | 2 1 | 32 | | 0.003326 |
|
||
| 3 6 | 1 1 | 24 | | 0.004974 |
|
||
| 3 6 | 2 1 | 25 | | 0.003326 |
|
||
| 6 3 | 1 1 | 14 | | -0.003948 |
|
||
| 7 2 | 1 1 | 7 | | -0.003948 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | 0.692152 |
|
||
| 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | 0.692152 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9789
|
||
|
||
|
||
Printed all single excitations greater than 0.002093
|
||
|
||
|
||
Printed all double excitations greater than 0.199989
|
||
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= 0.656892
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.634052 17.253431
|
||
2 0.655995 17.850539
|
||
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= 0.655995
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.634050 17.253378
|
||
2 0.655993 17.850485
|
||
|
||
Converged root to diff. 0.000002 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -197.467124604750722
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2534 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0817 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2240 % / 0.6943 %
|
||
|
||
||T1||/||T2|| : 10.3873
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.702192 |
|
||
| 3 6 | 1 1 | 24 | | 0.702192 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.025010 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.021745 |
|
||
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | -0.021745 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.025010 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9942
|
||
|
||
|
||
Printed all single excitations greater than 0.199080
|
||
|
||
|
||
Printed all double excitations greater than 0.019166
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8505 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0080 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2438 % / 0.7482 %
|
||
|
||
||T1||/||T2|| : 9.9904
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | -0.702508 |
|
||
| 3 6 | 1 1 | 24 | | 0.702508 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.025164 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.022756 |
|
||
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.022756 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.025164 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9947
|
||
|
||
|
||
Printed all single excitations greater than 0.199006
|
||
|
||
|
||
Printed all double excitations greater than 0.019920
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.634050
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.634026 17.252732
|
||
|
||
Converged root to diff. 0.000024 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -197.489091631254610
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2527 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0825 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2238 % / 0.6937 %
|
||
|
||
||T1||/||T2|| : 10.3921
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.702195 |
|
||
| 3 6 | 1 1 | 24 | | 0.702195 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.024992 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.021727 |
|
||
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | -0.021727 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.024992 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9942
|
||
|
||
|
||
Printed all single excitations greater than 0.199080
|
||
|
||
|
||
Printed all double excitations greater than 0.019157
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -197.6343914069
|
||
Total MP2 energy: -198.1077614149
|
||
Total CC2 energy: -198.1094897693
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.9253038 | 25.17880 | 203080.718 | 98.06 |
|
||
| ^1Ag | 2 | 1.0358141 | 28.18594 | 227334.916 | 97.35 |
|
||
| ^1Ag | 3 | 1.2839155 | 34.93712 | 281786.881 | 97.01 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.8620423 | 23.45736 | 189196.408 | 99.41 |
|
||
| ^3Ag | 2 | 0.8974400 | 24.42058 | 196965.312 | 99.29 |
|
||
| ^3Ag | 3 | 1.2046240 | 32.77949 | 264384.416 | 99.09 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.5689262 | 15.48127 | 124864.866 | 96.91 |
|
||
| ^1B3u | 2 | 1.2482368 | 33.96625 | 273956.308 | 97.79 |
|
||
| ^1B3u | 3 | 1.2952022 | 35.24424 | 284264.023 | 97.07 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.5480308 | 14.91268 | 120278.854 | 98.97 |
|
||
| ^3B3u | 2 | 1.1935243 | 32.47745 | 261948.300 | 99.37 |
|
||
| ^3B3u | 3 | 1.2787530 | 34.79664 | 280653.839 | 99.06 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.5689262 | 15.48127 | 124864.866 | 96.91 |
|
||
| ^1B2u | 2 | 1.2482368 | 33.96625 | 273956.308 | 97.79 |
|
||
| ^1B2u | 3 | 1.2952022 | 35.24424 | 284264.023 | 97.07 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.5480308 | 14.91268 | 120278.854 | 98.97 |
|
||
| ^3B2u | 2 | 1.1935243 | 32.47745 | 261948.300 | 99.37 |
|
||
| ^3B2u | 3 | 1.2787530 | 34.79664 | 280653.839 | 99.06 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.9204376 | 25.04638 | 202012.696 | 97.79 |
|
||
| ^1B1g | 2 | 0.9253038 | 25.17880 | 203080.718 | 97.62 |
|
||
| ^1B1g | 3 | 1.4202143 | 38.64600 | 311701.003 | 95.71 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.8974407 | 24.42060 | 196965.475 | 99.29 |
|
||
| ^3B1g | 2 | 0.9213087 | 25.07009 | 202203.896 | 99.22 |
|
||
| ^3B1g | 3 | 1.4066787 | 38.27767 | 308730.282 | 98.61 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.6469132 | 17.60340 | 141981.040 | 97.62 |
|
||
| ^1B1u | 2 | 0.6847601 | 18.63327 | 150287.459 | 97.36 |
|
||
| ^1B1u | 3 | 1.1932543 | 32.47010 | 261889.055 | 96.48 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.6021908 | 16.38644 | 132165.600 | 99.31 |
|
||
| ^3B1u | 2 | 0.6304075 | 17.15426 | 138358.456 | 99.23 |
|
||
| ^3B1u | 3 | 1.1576569 | 31.50145 | 254076.325 | 98.90 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.5972092 | 16.25089 | 131072.266 | 97.52 |
|
||
| ^1B2g | 2 | 0.7370269 | 20.05552 | 161758.711 | 97.17 |
|
||
| ^1B2g | 3 | 1.3479894 | 36.68066 | 295849.474 | 94.85 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.5772677 | 15.70825 | 126695.622 | 99.19 |
|
||
| ^3B2g | 2 | 0.7270984 | 19.78535 | 159579.660 | 99.08 |
|
||
| ^3B2g | 3 | 1.3360618 | 36.35609 | 293231.673 | 98.21 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.5972092 | 16.25089 | 131072.266 | 97.52 |
|
||
| ^1B3g | 2 | 0.7370269 | 20.05552 | 161758.711 | 97.17 |
|
||
| ^1B3g | 3 | 1.3479894 | 36.68066 | 295849.474 | 94.85 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.5772677 | 15.70825 | 126695.622 | 99.19 |
|
||
| ^3B3g | 2 | 0.7270984 | 19.78535 | 159579.660 | 99.08 |
|
||
| ^3B3g | 3 | 1.3360618 | 36.35609 | 293231.673 | 98.21 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.6469132 | 17.60340 | 141981.034 | 97.62 |
|
||
| ^1Au | 2 | 0.6506628 | 17.70544 | 142803.975 | 97.68 |
|
||
| ^1Au | 3 | 1.6991047 | 46.23499 | 372910.366 | 95.73 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.6304075 | 17.15426 | 138358.460 | 99.23 |
|
||
| ^3Au | 2 | 0.6526535 | 17.75960 | 143240.880 | 99.17 |
|
||
| ^3Au | 3 | 1.6846462 | 45.84156 | 369737.104 | 98.62 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -197.1841859245
|
||
2 ^1Ag -197.0736756658
|
||
3 ^1Ag -196.8255742584
|
||
1 ^3Ag -197.2474474985
|
||
2 ^3Ag -197.2120497660
|
||
3 ^3Ag -196.9048657251
|
||
1 ^1B3u -197.5405635747
|
||
2 ^1B3u -196.8612529733
|
||
3 ^1B3u -196.8142875701
|
||
1 ^3B3u -197.5614589809
|
||
2 ^3B3u -196.9159654852
|
||
3 ^3B3u -196.8307367754
|
||
1 ^1B2u -197.5405635747
|
||
2 ^1B2u -196.8612529733
|
||
3 ^1B2u -196.8142875701
|
||
1 ^3B2u -197.5614589809
|
||
2 ^3B2u -196.9159654852
|
||
3 ^3B2u -196.8307367754
|
||
1 ^1B1g -197.1890521915
|
||
2 ^1B1g -197.1841859273
|
||
3 ^1B1g -196.6892754864
|
||
1 ^3B1g -197.2120490238
|
||
2 ^3B1g -197.1881810224
|
||
3 ^3B1g -196.7028110888
|
||
1 ^1B1u -197.4625765472
|
||
2 ^1B1u -197.4247297163
|
||
3 ^1B1u -196.9162354264
|
||
1 ^3B1u -197.5072989828
|
||
2 ^3B1u -197.4790822530
|
||
3 ^3B1u -196.9518328415
|
||
1 ^1B2g -197.5122805766
|
||
2 ^1B2g -197.3724628467
|
||
3 ^1B2g -196.7615003668
|
||
1 ^3B2g -197.5322220357
|
||
2 ^3B2g -197.3823913325
|
||
3 ^3B2g -196.7734279467
|
||
1 ^1B3g -197.5122805766
|
||
2 ^1B3g -197.3724628467
|
||
3 ^1B3g -196.7615003668
|
||
1 ^3B3g -197.5322220357
|
||
2 ^3B3g -197.3823913325
|
||
3 ^3B3g -196.7734279467
|
||
1 ^1Au -197.4625765719
|
||
2 ^1Au -197.4588269791
|
||
3 ^1Au -196.4103851052
|
||
1 ^3Au -197.4790822324
|
||
2 ^3Au -197.4568362928
|
||
3 ^3Au -196.4248435508
|
||
|
||
|
||
Total SCF energy: -197.6343914069
|
||
Total RSTAR energy: -198.1094897693
|
||
Total CCSD energy: -198.1136857494
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.9246288 | 25.16043 | 202932.564 | 97.79 |
|
||
| ^1Ag | 2 | 1.0425047 | 28.36800 | 228803.332 | 97.31 |
|
||
| ^1Ag | 3 | 1.2860122 | 34.99417 | 282247.053 | 96.45 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.8614940 | 23.44244 | 189076.074 | 99.42 |
|
||
| ^3Ag | 2 | 0.8974531 | 24.42094 | 196968.182 | 99.28 |
|
||
| ^3Ag | 3 | 1.2045667 | 32.77793 | 264371.826 | 99.05 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.5755742 | 15.66217 | 126323.925 | 96.94 |
|
||
| ^1B3u | 2 | 1.2475147 | 33.94660 | 273797.828 | 97.20 |
|
||
| ^1B3u | 3 | 1.2944452 | 35.22365 | 284097.878 | 96.38 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.5541839 | 15.08011 | 121629.297 | 99.07 |
|
||
| ^3B3u | 2 | 1.1919590 | 32.43485 | 261604.756 | 99.28 |
|
||
| ^3B3u | 3 | 1.2778063 | 34.77088 | 280446.055 | 98.99 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.5755742 | 15.66217 | 126323.925 | 96.94 |
|
||
| ^1B2u | 2 | 1.2475147 | 33.94660 | 273797.828 | 97.20 |
|
||
| ^1B2u | 3 | 1.2944452 | 35.22365 | 284097.878 | 96.38 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.5541839 | 15.08011 | 121629.297 | 99.07 |
|
||
| ^3B2u | 2 | 1.1919590 | 32.43485 | 261604.756 | 99.28 |
|
||
| ^3B2u | 3 | 1.2778063 | 34.77088 | 280446.055 | 98.99 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.9203461 | 25.04389 | 201992.613 | 97.51 |
|
||
| ^1B1g | 2 | 0.9246287 | 25.16043 | 202932.534 | 97.25 |
|
||
| ^1B1g | 3 | 1.4134281 | 38.46134 | 310211.608 | 87.38 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.8974551 | 24.42100 | 196968.632 | 99.28 |
|
||
| ^3B1g | 2 | 0.9207342 | 25.05445 | 202077.792 | 99.19 |
|
||
| ^3B1g | 3 | 1.4055557 | 38.24712 | 308483.821 | 98.04 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.6477511 | 17.62620 | 142164.924 | 97.35 |
|
||
| ^1B1u | 2 | 0.6873248 | 18.70306 | 150850.349 | 97.16 |
|
||
| ^1B1u | 3 | 1.2006729 | 32.67197 | 263517.247 | 96.31 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.6025709 | 16.39679 | 132249.022 | 99.31 |
|
||
| ^3B1u | 2 | 0.6316065 | 17.18689 | 138621.597 | 99.23 |
|
||
| ^3B1u | 3 | 1.1622030 | 31.62515 | 255074.071 | 98.96 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.5986325 | 16.28962 | 131384.639 | 97.27 |
|
||
| ^1B2g | 2 | 0.7392650 | 20.11643 | 162249.921 | 96.95 |
|
||
| ^1B2g | 3 | 1.3527638 | 36.81057 | 296897.323 | 91.62 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.5788799 | 15.75212 | 127049.462 | 99.20 |
|
||
| ^3B2g | 2 | 0.7291976 | 19.84248 | 160040.375 | 99.11 |
|
||
| ^3B2g | 3 | 1.3407355 | 36.48327 | 294257.432 | 97.56 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.5986325 | 16.28962 | 131384.639 | 97.27 |
|
||
| ^1B3g | 2 | 0.7392650 | 20.11643 | 162249.921 | 96.95 |
|
||
| ^1B3g | 3 | 1.3527638 | 36.81057 | 296897.323 | 91.62 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.5788799 | 15.75212 | 127049.462 | 99.20 |
|
||
| ^3B3g | 2 | 0.7291976 | 19.84248 | 160040.375 | 99.11 |
|
||
| ^3B3g | 3 | 1.3407355 | 36.48327 | 294257.432 | 97.56 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.6477515 | 17.62621 | 142165.015 | 97.35 |
|
||
| ^1Au | 2 | 0.6516464 | 17.73220 | 143019.846 | 97.47 |
|
||
| ^1Au | 3 | 1.5097706 | 41.08295 | 331356.335 | 0.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.6316065 | 17.18689 | 138621.605 | 99.23 |
|
||
| ^3Au | 2 | 0.6537446 | 17.78929 | 143480.346 | 99.17 |
|
||
| ^3Au | 3 | 1.4998699 | 40.81354 | 329183.395 | 0.03 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -197.1890569473
|
||
2 ^1Ag -197.0711810517
|
||
3 ^1Ag -196.8276735385
|
||
1 ^3Ag -197.2521917603
|
||
2 ^3Ag -197.2162326678
|
||
3 ^3Ag -196.9091190692
|
||
1 ^1B3u -197.5381115929
|
||
2 ^1B3u -196.8661710436
|
||
3 ^1B3u -196.8192405592
|
||
1 ^3B3u -197.5595018910
|
||
2 ^3B3u -196.9217267655
|
||
3 ^3B3u -196.8358794886
|
||
1 ^1B2u -197.5381115929
|
||
2 ^1B2u -196.8661710436
|
||
3 ^1B2u -196.8192405592
|
||
1 ^3B2u -197.5595018910
|
||
2 ^3B2u -196.9217267655
|
||
3 ^3B2u -196.8358794886
|
||
1 ^1B1g -197.1933396756
|
||
2 ^1B1g -197.1890570831
|
||
3 ^1B1g -196.7002576509
|
||
1 ^3B1g -197.2162306173
|
||
2 ^3B1g -197.1929515738
|
||
3 ^3B1g -196.7081300278
|
||
1 ^1B1u -197.4659346892
|
||
2 ^1B1u -197.4263609791
|
||
3 ^1B1u -196.9130128174
|
||
1 ^3B1u -197.5111148611
|
||
2 ^3B1u -197.4820792742
|
||
3 ^3B1u -196.9514827551
|
||
1 ^1B2g -197.5150532813
|
||
2 ^1B2g -197.3744207079
|
||
3 ^1B2g -196.7609219989
|
||
1 ^3B2g -197.5348058020
|
||
2 ^3B2g -197.3844881401
|
||
3 ^3B2g -196.7729502269
|
||
1 ^1B3g -197.5150532813
|
||
2 ^1B3g -197.3744207079
|
||
3 ^1B3g -196.7609219989
|
||
1 ^3B3g -197.5348058020
|
||
2 ^3B3g -197.3844881401
|
||
3 ^3B3g -196.7729502269
|
||
1 ^1Au -197.4659342739
|
||
2 ^1Au -197.4620393758
|
||
3 ^1Au -196.6039151849
|
||
1 ^3Au -197.4820792389
|
||
2 ^3Au -197.4599411826
|
||
3 ^3Au -196.6138158291
|
||
|
||
|
||
Total SCF energy: -197.6343914069
|
||
Total RSTAR energy: -198.1136857494
|
||
Total CC3 energy: -198.1231178710
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.9262229 | 25.20381 | 203282.422 | 97.43 |
|
||
| ^1Ag | 2 | 1.0430275 | 28.38222 | 228918.082 | 96.68 |
|
||
| ^1Ag | 3 | 1.2787266 | 34.79592 | 280648.054 | 78.69 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.8644684 | 23.52338 | 189728.892 | 99.32 |
|
||
| ^3Ag | 2 | 0.8996867 | 24.48172 | 197458.405 | 99.16 |
|
||
| ^3Ag | 3 | 1.2061595 | 32.82127 | 264721.401 | 98.79 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.5779729 | 15.72744 | 126850.381 | 96.19 |
|
||
| ^1B3u | 2 | 1.2471361 | 33.93630 | 273714.744 | 95.75 |
|
||
| ^1B3u | 3 | 1.2948329 | 35.23419 | 284182.963 | 32.40 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.5571378 | 15.16049 | 122277.606 | 98.83 |
|
||
| ^3B3u | 2 | 1.1923581 | 32.44571 | 261692.354 | 98.96 |
|
||
| ^3B3u | 3 | 1.2650124 | 34.42274 | 277638.133 | 3.85 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.5779729 | 15.72744 | 126850.381 | 96.19 |
|
||
| ^1B2u | 2 | 1.2471361 | 33.93630 | 273714.744 | 95.75 |
|
||
| ^1B2u | 3 | 1.2948329 | 35.23419 | 284182.963 | 32.40 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.5571378 | 15.16049 | 122277.606 | 98.83 |
|
||
| ^3B2u | 2 | 1.1923581 | 32.44571 | 261692.354 | 98.96 |
|
||
| ^3B2u | 3 | 1.2650124 | 34.42274 | 277638.133 | 3.85 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.9222497 | 25.09569 | 202410.410 | 97.07 |
|
||
| ^1B1g | 2 | 0.9262248 | 25.20386 | 203282.834 | 96.76 |
|
||
| ^1B1g | 3 | 1.2679933 | 34.50385 | 278292.355 | 0.90 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.8996885 | 24.48177 | 197458.798 | 99.16 |
|
||
| ^3B1g | 2 | 0.9227810 | 25.11015 | 202527.020 | 99.04 |
|
||
| ^3B1g | 3 | 1.2222648 | 33.25952 | 268256.109 | 0.34 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.6496970 | 17.67915 | 142592.007 | 96.86 |
|
||
| ^1B1u | 2 | 0.6889804 | 18.74811 | 151213.709 | 96.60 |
|
||
| ^1B1u | 3 | 1.2021092 | 32.71106 | 263832.475 | 94.31 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.6054785 | 16.47591 | 132887.175 | 99.18 |
|
||
| ^3B1u | 2 | 0.6340234 | 17.25265 | 139152.046 | 99.08 |
|
||
| ^3B1u | 3 | 1.1646096 | 31.69064 | 255602.255 | 98.59 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.6002286 | 16.33305 | 131734.939 | 96.74 |
|
||
| ^1B2g | 2 | 0.7411480 | 20.16766 | 162663.181 | 96.25 |
|
||
| ^1B2g | 3 | 1.2972957 | 35.30121 | 284723.502 | 11.54 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.5809494 | 15.80844 | 127503.650 | 99.03 |
|
||
| ^3B2g | 2 | 0.7317634 | 19.91229 | 160603.491 | 98.89 |
|
||
| ^3B2g | 3 | 1.2792743 | 34.81083 | 280768.261 | 2.56 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.6002286 | 16.33305 | 131734.939 | 96.74 |
|
||
| ^1B3g | 2 | 0.7411480 | 20.16766 | 162663.181 | 96.25 |
|
||
| ^1B3g | 3 | 1.2972957 | 35.30121 | 284723.502 | 11.54 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.5809494 | 15.80844 | 127503.650 | 99.03 |
|
||
| ^3B3g | 2 | 0.7317634 | 19.91229 | 160603.491 | 98.89 |
|
||
| ^3B3g | 3 | 1.2792743 | 34.81083 | 280768.261 | 2.56 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.6496932 | 17.67905 | 142591.167 | 96.86 |
|
||
| ^1Au | 2 | 0.6537218 | 17.78867 | 143475.346 | 96.99 |
|
||
| ^1Au | 3 | 1.2684868 | 34.51728 | 278400.678 | 0.01 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.6340262 | 17.25273 | 139152.674 | 99.08 |
|
||
| ^3Au | 2 | 0.6559933 | 17.85048 | 143973.879 | 99.01 |
|
||
| ^3Au | 3 | 1.2602475 | 34.29308 | 276592.350 | 0.01 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -197.1968949953
|
||
2 ^1Ag -197.0800903344
|
||
3 ^1Ag -196.8443912358
|
||
1 ^3Ag -197.2586494238
|
||
2 ^3Ag -197.2234311700
|
||
3 ^3Ag -196.9169584079
|
||
1 ^1B3u -197.5451450044
|
||
2 ^1B3u -196.8759817212
|
||
3 ^1B3u -196.8282850044
|
||
1 ^3B3u -197.5659800972
|
||
2 ^3B3u -196.9307597618
|
||
3 ^3B3u -196.8581054461
|
||
1 ^1B2u -197.5451450044
|
||
2 ^1B2u -196.8759817212
|
||
3 ^1B2u -196.8282850044
|
||
1 ^3B2u -197.5659800972
|
||
2 ^3B2u -196.9307597618
|
||
3 ^3B2u -196.8581054461
|
||
1 ^1B1g -197.2008681748
|
||
2 ^1B1g -197.1968931191
|
||
3 ^1B1g -196.8551245931
|
||
1 ^3B1g -197.2234293803
|
||
2 ^3B1g -197.2003368612
|
||
3 ^3B1g -196.9008530915
|
||
1 ^1B1u -197.4734208752
|
||
2 ^1B1u -197.4341375113
|
||
3 ^1B1u -196.9210086546
|
||
1 ^3B1u -197.5176393455
|
||
2 ^3B1u -197.4890944923
|
||
3 ^3B1u -196.9585082949
|
||
1 ^1B2g -197.5228893183
|
||
2 ^1B2g -197.3819698803
|
||
3 ^1B2g -196.8258221278
|
||
1 ^3B2g -197.5421684925
|
||
2 ^3B2g -197.3913545187
|
||
3 ^3B2g -196.8438435343
|
||
1 ^1B3g -197.5228893183
|
||
2 ^1B3g -197.3819698803
|
||
3 ^1B3g -196.8258221278
|
||
1 ^3B3g -197.5421684925
|
||
2 ^3B3g -197.3913545187
|
||
3 ^3B3g -196.8438435343
|
||
1 ^1Au -197.4734247044
|
||
2 ^1Au -197.4693960868
|
||
3 ^1Au -196.8546310355
|
||
1 ^3Au -197.4890916313
|
||
2 ^3Au -197.4671246048
|
||
3 ^3Au -196.8628703844
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 11002.869 3224.991
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 12:25:51 2019
|
||
Host name : nazare089.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 3 hours 3 minutes 24 seconds
|
||
Total wall time used in DALTON: 53 minutes 45 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 12:25:51 2019
|
||
Host name : nazare089.cluster
|