15486 lines
606 KiB
Plaintext
15486 lines
606 KiB
Plaintext
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
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( Web site: http://daltonprogram.org )
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----------------------------------------------------------------------------
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NOTE:
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Dalton is an experimental code for the evaluation of molecular
|
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properties using (MC)SCF, DFT, CI, and CC wave functions.
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The authors accept no responsibility for the performance of
|
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the code or for the correctness of the results.
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The code (in whole or part) is provided under a licence and
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is not to be reproduced for further distribution without
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the written permission of the authors or their representatives.
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See the home page "http://daltonprogram.org" for further information.
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If results obtained with this code are published,
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the appropriate citations would be both of:
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K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
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L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
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P. Dahle, E. K. Dalskov, U. Ekstroem,
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T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
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L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
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C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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P. Joergensen, J. Kauczor, S. Kirpekar,
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T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
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O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
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Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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Ove Christiansen, Aarhus University, Denmark (CC module)
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Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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Kasper Hald, Aarhus University, Denmark (CC module)
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Asger Halkier, Aarhus University, Denmark (CC module)
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Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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||
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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||
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Anders Osted, Copenhagen University, Denmark (QM/MM)
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Martin J. Packer, University of Sheffield, UK (SOPPA)
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Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
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||
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
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||
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
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Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
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||
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
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||
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
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||
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
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||
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
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||
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
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||
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
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||
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
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Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
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||
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
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||
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
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Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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||
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
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||
David P. Tew, University of Bristol, England (CCSD(R12))
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||
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
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||
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
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Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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--------------------------------------------------------------------------------
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Date and time (Linux) : Wed Oct 9 10:03:27 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/DZ-FC
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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Compilation information
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-----------------------
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Who compiled | blondel-a
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Host | jaws.cluster
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System | Linux-3.10.0-862.9.1.el7.x86_64
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||
CMake generator | Unix Makefiles
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||
Processor | x86_64
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||
64-bit integers | ON
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||
MPI | OFF
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||
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/ifort
|
||
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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||
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/icc
|
||
C compiler version | icc (ICC) 18.0.3 20180410
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||
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/icpc
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||
C++ compiler version | icpc (ICC) 18.0.3 20180410
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||
Static linking | ON
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||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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||
Git branch | master
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Configuration time | 2018-07-26 15:11:23.544354
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Content of the .dal input file
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----------------------------------
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**DALTON INPUT
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.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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.DEROVL
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.DERHAM
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**WAVE FUNCTIONS
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||
.CC
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*CC INP
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.CC2
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.CCSD
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||
.CC3
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.FREEZE
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2 0
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*CCEXCI
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.NCCEXCI
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3 3 3 3 3 3 3 3
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3 3 3 3 3 3 3 3
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**END OF DALTON INPUT
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Content of the .mol file
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----------------------------
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BASIS
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cc-pVDZ
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N2/Scan
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Dalton Run w/o symmetry
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AtomTypes=1 Charge=0 Cartesian
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||
Charge=9.0 Atoms=2
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F 0.0000000 0.0000000000 0.000
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F 0.00000000 0.0000000000 3.100
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|
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*******************************************************************
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*********** Output from DALTON general input processing ***********
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*******************************************************************
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|
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--------------------------------------------------------------------------------
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Overall default print level: 0
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Print level for DALTON.STAT: 1
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|
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HERMIT 1- and 2-electron integral sections will be executed
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||
"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
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--------------------------------------------------------------------------------
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****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: N2/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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Atomic type no. 1
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--------------------
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Nuclear charge: 9.00000
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Number of symmetry independent centers: 2
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 9 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
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SYMADD: Requested addition of symmetry
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--------------------------------------
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Symmetry test threshold: 5.00E-06
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|
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@ The molecule is centered at center of mass and rotated
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@ so principal axes of inertia are along coordinate axes.
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Symmetry class found: D(oo,h)
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Symmetry Independent Centres
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----------------------------
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9 : 0.00000000 0.00000000 1.55000000 Isotope 1
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||
|
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The following elements were found: X Y Z
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|
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SYMGRP: Point group information
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-------------------------------
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@ Full point group is: D(oo,h)
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@ Represented as: D2h
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@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
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* The point group was generated by:
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Reflection in the yz-plane
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Reflection in the xz-plane
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Reflection in the xy-plane
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||
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* Group multiplication table
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||
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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E | E C2z C2y C2x i Oxy Oxz Oyz
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C2z | C2z E C2x C2y Oxy i Oyz Oxz
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C2y | C2y C2x E C2z Oxz Oyz i Oxy
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C2x | C2x C2y C2z E Oyz Oxz Oxy i
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i | i Oxy Oxz Oyz E C2z C2y C2x
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Oxy | Oxy i Oyz Oxz C2z E C2x C2y
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Oxz | Oxz Oyz i Oxy C2y C2x E C2z
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Oyz | Oyz Oxz Oxy i C2x C2y C2z E
|
||
|
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* Character table
|
||
|
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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Ag | 1 1 1 1 1 1 1 1
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||
B3u | 1 -1 -1 1 -1 1 1 -1
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B2u | 1 -1 1 -1 -1 1 -1 1
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||
B1g | 1 1 -1 -1 1 1 -1 -1
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||
B1u | 1 1 -1 -1 -1 -1 1 1
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||
B2g | 1 -1 1 -1 1 -1 1 -1
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||
B3g | 1 -1 -1 1 1 -1 -1 1
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||
Au | 1 1 1 1 -1 -1 -1 -1
|
||
|
||
* Direct product table
|
||
|
||
| Ag B3u B2u B1g B1u B2g B3g Au
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||
-----+----------------------------------------
|
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Ag | Ag B3u B2u B1g B1u B2g B3g Au
|
||
B3u | B3u Ag B1g B2u B2g B1u Au B3g
|
||
B2u | B2u B1g Ag B3u B3g Au B1u B2g
|
||
B1g | B1g B2u B3u Ag Au B3g B2g B1u
|
||
B1u | B1u B2g B3g Au Ag B3u B2u B1g
|
||
B2g | B2g B1u Au B3g B3u Ag B1g B2u
|
||
B3g | B3g Au B1u B2g B2u B1g Ag B3u
|
||
Au | Au B3g B2g B1u B1g B2u B3u Ag
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
F _1 18.998403
|
||
F _2 18.998403
|
||
|
||
Total mass: 37.996806 amu
|
||
Natural abundance: 100.000 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 1
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVDZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
F 2 9.0000 27 15 [9s4p1d|3s2p1d]
|
||
----------------------------------------------------------------------
|
||
total: 2 18.0000 54 30
|
||
----------------------------------------------------------------------
|
||
Cartesian basis used.
|
||
(Note that d, f, ... atomic GTOs are not all normalized.)
|
||
|
||
Threshold for neglecting AO integrals: 1.00D-12
|
||
|
||
|
||
Cartesian Coordinates (a.u.)
|
||
----------------------------
|
||
|
||
Total number of coordinates: 6
|
||
F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.5500000000
|
||
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.5500000000
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 F z [ 3 - 6 ]/2
|
||
|
||
Symmetry B3u ( 2)
|
||
|
||
2 F x [ 1 + 4 ]/2
|
||
|
||
Symmetry B2u ( 3)
|
||
|
||
3 F y [ 2 + 5 ]/2
|
||
|
||
Symmetry B1u ( 5)
|
||
|
||
4 F z [ 3 + 6 ]/2
|
||
|
||
Symmetry B2g ( 6)
|
||
|
||
5 F x [ 1 - 4 ]/2
|
||
|
||
Symmetry B3g ( 7)
|
||
|
||
6 F y [ 2 - 5 ]/2
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
F _1 F _2
|
||
------ ------
|
||
F _1: 0.000000
|
||
F _2: 1.640449 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr)
|
||
between atoms 2 and 1, "F _2" and "F _1".
|
||
|
||
Min YX interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 25.563055 0.000000 1.000000 0.000000
|
||
IC 25.563055 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 19769.90 MHz ( 0.659453 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 26.129032258065 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1
|
||
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 F s 1 + 2
|
||
2 F s 3 + 4
|
||
3 F s 5 + 6
|
||
4 F pz 11 - 12
|
||
5 F pz 17 - 18
|
||
6 F dxx 19 + 20
|
||
7 F dyy 25 + 26
|
||
8 F dzz 29 + 30
|
||
|
||
|
||
Symmetry B3u( 2)
|
||
|
||
9 F px 7 + 8
|
||
10 F px 13 + 14
|
||
11 F dxz 23 - 24
|
||
|
||
|
||
Symmetry B2u( 3)
|
||
|
||
12 F py 9 + 10
|
||
13 F py 15 + 16
|
||
14 F dyz 27 - 28
|
||
|
||
|
||
Symmetry B1g( 4)
|
||
|
||
15 F dxy 21 + 22
|
||
|
||
|
||
Symmetry B1u( 5)
|
||
|
||
16 F s 1 - 2
|
||
17 F s 3 - 4
|
||
18 F s 5 - 6
|
||
19 F pz 11 + 12
|
||
20 F pz 17 + 18
|
||
21 F dxx 19 - 20
|
||
22 F dyy 25 - 26
|
||
23 F dzz 29 - 30
|
||
|
||
|
||
Symmetry B2g( 6)
|
||
|
||
24 F px 7 - 8
|
||
25 F px 13 - 14
|
||
26 F dxz 23 + 24
|
||
|
||
|
||
Symmetry B3g( 7)
|
||
|
||
27 F py 9 - 10
|
||
28 F py 15 - 16
|
||
29 F dyz 27 + 28
|
||
|
||
|
||
Symmetry Au ( 8)
|
||
|
||
30 F dxy 21 - 22
|
||
|
||
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
|
||
|
||
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
|
||
|
||
|
||
.---------------------------------------.
|
||
| Starting in Integral Section (HERMIT) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
***************************************************************************************
|
||
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
||
***************************************************************************************
|
||
|
||
|
||
|
||
*************************************************************************
|
||
****************** Output from HERMIT input processing ******************
|
||
*************************************************************************
|
||
|
||
|
||
Default print level: 1
|
||
|
||
* Nuclear model: Point charge
|
||
|
||
Calculation of one- and two-electron Hamiltonian integrals.
|
||
|
||
The following one-electron property integrals are calculated as requested:
|
||
- overlap integrals
|
||
- dipole length integrals
|
||
- Geometrical derivatives of overlap integrals
|
||
- Geometrical derivatives of one-electron Hamiltonian integrals
|
||
|
||
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
|
||
|
||
************************************************************************
|
||
************************** Output from HERINT **************************
|
||
************************************************************************
|
||
|
||
|
||
|
||
Nuclear contribution to dipole moments
|
||
--------------------------------------
|
||
|
||
All dipole components are zero by symmetry
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 15467 ( 14.3% )
|
||
HERMIT - Megabytes written: 0.179
|
||
|
||
Total CPU time used in HERMIT: 0.06 seconds
|
||
Total wall time used in HERMIT: 0.03 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
|
||
-26.384300 -1.695799 -0.797753
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.776232
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.776232
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-26.383158 -1.498502 -0.610888
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.683768
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.683768
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 10:03:27 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 30 | 8 3 3 1 8 3 3 1
|
||
@ Number of basis functions 30 | 8 3 3 1 8 3 3 1
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
|
||
-Implicit frozen core calculation
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 18 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
@ 1 -198.597361525 1.16D+00 -1.99D+02 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.005249
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -198.640651951 2.21D-01 -4.33D-02 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.001993
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -198.643033135 5.88D-02 -2.38D-03 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.003157
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -198.643294070 1.78D-02 -2.61D-04 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.002668
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -198.643311063 2.79D-03 -1.70D-05 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.002824
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -198.643311459 2.12D-04 -3.96D-07 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.002806
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -198.643311462 2.78D-05 -3.03D-09 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.002807
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -198.643311462 1.71D-06 -5.60D-11 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.002807
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -198.643311462 3.12D-07 -1.99D-13 3 1 1 0 2 1 1 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -198.643311461926 3.12D-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 -26.44901519 -1.68391982 -0.66679683 1.49297091 1.60273453
|
||
3.70107936 3.90161768 7.61908047
|
||
|
||
2 B3u -0.77096224 1.28447928 3.83397083
|
||
|
||
3 B2u -0.77096224 1.28447928 3.83397083
|
||
|
||
4 B1g 3.90161768
|
||
|
||
5 B1u -26.44886397 -1.54373226 -0.03784272 1.39367658 2.11506608
|
||
3.91114489 4.43825000 7.81657698
|
||
|
||
6 B2g -0.69367349 1.49291711 3.96986630
|
||
|
||
7 B3g -0.69367349 1.49291711 3.96986630
|
||
|
||
8 Au 3.91114489
|
||
|
||
E(LUMO) : -0.03784272 au (symmetry 5)
|
||
- E(HOMO) : -0.66679683 au (symmetry 1)
|
||
------------------------------------------
|
||
gap : 0.62895412 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.029 0.007
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -198.643311461926
|
||
@ Nuclear repulsion: 26.129032258065
|
||
@ Electronic energy: -224.772343719991
|
||
|
||
@ Final gradient norm: 0.000000312229
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 10:03:27 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 0.7073 -0.0002 0.0081 0.3515 0.1123 -0.0187 -0.0000
|
||
2 F :s 0.0015 0.6867 0.1413 1.5651 0.5682 -0.0541 -0.0000
|
||
3 F :s 0.0001 -0.0110 -0.0002 -2.0035 -0.5451 0.1130 0.0000
|
||
4 F :pz -0.0007 -0.0474 0.6222 0.3069 -0.9802 0.0132 0.0000
|
||
5 F :pz 0.0004 0.0006 0.0319 -0.4321 1.0301 -0.0545 -0.0000
|
||
6 F :dxx -0.0004 -0.0018 0.0038 0.0908 0.0222 0.1898 -0.3535
|
||
7 F :dyy -0.0004 -0.0018 0.0038 0.0908 0.0222 0.1898 0.3535
|
||
8 F :dzz -0.0006 0.0017 -0.0087 0.0795 0.0220 -0.4177 -0.0000
|
||
|
||
Orbital 8
|
||
1 F :s 0.3942
|
||
2 F :s 2.8695
|
||
3 F :s -0.8960
|
||
4 F :pz 0.0348
|
||
5 F :pz -0.0105
|
||
6 F :dxx -0.5672
|
||
7 F :dyy -0.5672
|
||
8 F :dzz -0.5714
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 F :px 0.6924 -0.9348 -0.0399
|
||
2 F :px -0.0071 1.0981 0.0699
|
||
3 F :dxz -0.0054 -0.0167 0.7056
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 F :py 0.6924 -0.9348 -0.0399
|
||
2 F :py -0.0071 1.0981 0.0699
|
||
3 F :dyz -0.0054 -0.0167 0.7056
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1
|
||
1 F :dxy 0.7070
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :s 0.7074 0.0028 -0.0037 -0.1495 0.4383 0.0000 0.1761
|
||
2 F :s 0.0018 0.7338 -0.1549 -0.7360 1.7393 0.0000 0.7385
|
||
3 F :s -0.0008 -0.0019 -0.0456 0.7459 -2.6288 -0.0000 -0.9789
|
||
4 F :pz -0.0006 0.0551 0.7143 -0.8336 -0.4462 0.0000 -0.1926
|
||
5 F :pz 0.0009 -0.0098 0.1395 1.2278 1.0789 0.0000 0.5465
|
||
6 F :dxx -0.0003 -0.0004 -0.0015 -0.0403 0.0634 0.3536 0.2036
|
||
7 F :dyy -0.0003 -0.0004 -0.0015 -0.0403 0.0634 -0.3536 0.2036
|
||
8 F :dzz -0.0006 -0.0024 0.0030 -0.0302 0.1652 -0.0000 -0.4222
|
||
|
||
Orbital 8
|
||
1 F :s 0.3156
|
||
2 F :s 2.6298
|
||
3 F :s -0.3546
|
||
4 F :pz 0.0712
|
||
5 F :pz -0.3069
|
||
6 F :dxx -0.6202
|
||
7 F :dyy -0.6202
|
||
8 F :dzz -0.5333
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 F :px 0.7343 -0.9300 0.0686
|
||
2 F :px -0.0062 1.2729 -0.1156
|
||
3 F :dxz -0.0005 0.0278 0.7097
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 F :py 0.7343 -0.9300 0.0686
|
||
2 F :py -0.0062 1.2729 -0.1156
|
||
3 F :dyz -0.0005 0.0278 0.7097
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1
|
||
1 F :dxy 0.7072
|
||
|
||
Total CPU time used in SIRIUS : 0.06 seconds
|
||
Total wall time used in SIRIUS : 0.01 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 10:03:27 2019
|
||
Host name : nazare089.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
I am freezing!
|
||
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.4490
|
||
Freezing HF-orbital 16 of symmetry 5 and with orbital energy -26.4489
|
||
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 24
|
||
Number of t2 amplitudes : 1517
|
||
Total number of amplitudes in ccsd : 1541
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -199.0678613056731194
|
||
Iter. 1: Coupled cluster CC2 energy : -199.0679117063359627
|
||
Iter. 2: Coupled cluster CC2 energy : -199.0754991776716736
|
||
Iter. 3: Coupled cluster CC2 energy : -199.0773538932870679
|
||
Iter. 4: Coupled cluster CC2 energy : -199.0773506533359978
|
||
Iter. 5: Coupled cluster CC2 energy : -199.0773559625654912
|
||
Iter. 6: Coupled cluster CC2 energy : -199.0773565744761413
|
||
Iter. 7: Coupled cluster CC2 energy : -199.0773568650895129
|
||
Iter. 8: Coupled cluster CC2 energy : -199.0773567899369993
|
||
Iter. 9: Coupled cluster CC2 energy : -199.0773567857761748
|
||
|
||
CC2 energy converged to within 0.10D-07 is -199.077356785776
|
||
Final 2-norm of the CC vector function: 4.56132519D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.6433114619
|
||
|
||
Total MP2 energy: -199.0678613057
|
||
|
||
Total CC2 energy: -199.0773567858
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+--------------------------+
|
||
! CC2 Excitation Energies !
|
||
+--------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1541
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.798
|
||
Start vector guessed from diagonal
|
||
... selected element no.415
|
||
Start vector guessed from diagonal
|
||
... selected element no.619
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9308753521 25.3304068577
|
||
2 1.2332651475 33.5588517612
|
||
3 1.3108940297 35.6712411016
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.146481433673330
|
||
@@ 1 2 -197.844091638282038
|
||
@@ 1 3 -197.766462756043097
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.3304 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 83.5511 %
|
||
|
||
Double Excitation Contribution : 16.4489 %
|
||
|
||
||T1||/||T2|| : 2.2538
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 15 | | -0.906743 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 7 1 | 768 | -0.223727 |
|
||
| 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | -0.295215 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
Printed all single excitations greater than 0.182813
|
||
|
||
Printed all double excitations greater than 0.081115
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.5589 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 35.3670 %
|
||
|
||
Double Excitation Contribution : 64.6330 %
|
||
|
||
||T1||/||T2|| : 0.7397
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 7 | | 0.385308 |
|
||
| 5 5 | 1 1 | 15 | | -0.436505 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.775938 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9701
|
||
|
||
Printed all single excitations greater than 0.118940
|
||
|
||
Printed all double excitations greater than 0.160789
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.6712 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4578 %
|
||
|
||
Double Excitation Contribution : 99.5422 %
|
||
|
||
||T1||/||T2|| : 0.0678
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 21 | | 0.047228 |
|
||
| 7 7 | 1 1 | 23 | | -0.047228 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.705392 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.705392 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9998
|
||
|
||
Printed all single excitations greater than 0.013533
|
||
|
||
Printed all double excitations greater than 0.199542
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3058
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no. 13
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8566327924 23.3101640399
|
||
2 1.3397024346 36.4551576744
|
||
3 1.4046424749 38.2222660611
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.220723993410644
|
||
@@ 1 2 -197.737654351197136
|
||
@@ 1 3 -197.672714310915239
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.3102 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6632 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2313 % / 1.1055 %
|
||
|
||
||T1||/||T2|| : 8.5911
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 15 | | 0.986775 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.067533 |
|
||
| 1 5 5 1 | 2 1 1 2 | 18 7 | (-) 906 | -0.027532 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
|
||
Printed all single excitations greater than 0.198659
|
||
|
||
|
||
Printed all double excitations greater than 0.023124
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.4552 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9387 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4171 % / 0.6443 %
|
||
|
||
||T1||/||T2|| : 9.6551
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | 0.638557 |
|
||
| 3 3 | 1 1 | 13 | | 0.638557 |
|
||
| 6 6 | 1 1 | 21 | | 0.269161 |
|
||
| 7 7 | 1 1 | 23 | | 0.269161 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 6 1 | 1 1 1 2 | 13 3 | (+) 381 | -0.036440 |
|
||
| 5 3 7 1 | 1 1 1 2 | 14 3 | (+) 584 | -0.036440 |
|
||
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | -0.047103 |
|
||
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | -0.047103 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
|
||
Printed all single excitations greater than 0.198936
|
||
|
||
|
||
Printed all double excitations greater than 0.020604
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.2223 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7930 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9224 % / 1.2847 %
|
||
|
||
||T1||/||T2|| : 6.6566
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | -0.686532 |
|
||
| 3 3 | 1 1 | 13 | | 0.686532 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 6 1 | 1 1 1 2 | 13 3 | (+) 381 | 0.055714 |
|
||
| 5 3 7 1 | 1 1 1 2 | 14 3 | (+) 584 | -0.055714 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 831 | 0.029780 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 831 | -0.030829 |
|
||
| 7 5 3 1 | 1 1 1 2 | 15 7 | (+) 858 | -0.029780 |
|
||
| 7 5 3 1 | 1 1 1 2 | 15 7 | (-) 858 | 0.030829 |
|
||
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | 0.061691 |
|
||
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | -0.061691 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
|
||
Printed all single excitations greater than 0.197781
|
||
|
||
|
||
Printed all double excitations greater than 0.029712
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 13
|
||
Start vector guessed from diagonal
|
||
... selected element no.791
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0990748460 2.6959636991
|
||
2 1.3511119142 36.7656254089
|
||
3 1.4604183438 39.7400046605
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.978281939810273
|
||
@@ 2 2 -197.726244871542605
|
||
@@ 2 3 -197.616938441973417
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.6960 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8338 %
|
||
|
||
Double Excitation Contribution : 6.1662 %
|
||
|
||
||T1||/||T2|| : 3.9009
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.965984 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.204797 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
Printed all single excitations greater than 0.193736
|
||
|
||
Printed all double excitations greater than 0.049664
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.7656 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 19.9615 %
|
||
|
||
Double Excitation Contribution : 80.0385 %
|
||
|
||
||T1||/||T2|| : 0.4994
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 6 | | 0.361340 |
|
||
| 5 6 | 1 1 | 13 | | -0.171160 |
|
||
| 5 6 | 2 1 | 14 | | 0.195398 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.892490 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9973
|
||
|
||
Printed all single excitations greater than 0.089357
|
||
|
||
Printed all double excitations greater than 0.178928
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.7400 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.7302 %
|
||
|
||
Double Excitation Contribution : 11.2698 %
|
||
|
||
||T1||/||T2|| : 2.8059
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 2 1 | 14 | | 0.934731 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | -0.141276 |
|
||
| 1 5 6 1 | 5 1 1 2 | 18 7 | 797 | 0.185225 |
|
||
| 5 1 2 5 | 5 2 1 1 | 9 18 | 997 | 0.129688 |
|
||
| 1 1 6 5 | 2 3 1 1 | 15 19 | 1022 | -0.099839 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
Printed all single excitations greater than 0.188393
|
||
|
||
Printed all double excitations greater than 0.067141
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 13
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0589290695 1.6035415499
|
||
2 1.3288123264 36.1588227578
|
||
3 1.4310537093 38.9409523081
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -199.018427716326130
|
||
@@ 2 2 -197.748544459332408
|
||
@@ 2 3 -197.646303076505177
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.6035 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5059 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2626 % / 1.2315 %
|
||
|
||
||T1||/||T2|| : 8.1197
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.988621 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.027648 |
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.085472 |
|
||
| 1 1 6 5 | 2 3 1 1 | 15 19 | (-) 1022 | -0.026576 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9930
|
||
|
||
|
||
Printed all single excitations greater than 0.198500
|
||
|
||
|
||
Printed all double excitations greater than 0.024447
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.1588 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 50.7853 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1506 % / 49.0640 %
|
||
|
||
||T1||/||T2|| : 1.0158
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 6 | | -0.605213 |
|
||
| 5 6 | 1 1 | 13 | | 0.203289 |
|
||
| 5 6 | 2 1 | 14 | | -0.309189 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.698293 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9954
|
||
|
||
|
||
Printed all single excitations greater than 0.142528
|
||
|
||
|
||
Printed all double excitations greater than 0.140306
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.9410 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5107 %
|
||
|
||
Double Excitation Contribution (+/-): 1.0289 % / 2.4603 %
|
||
|
||
||T1||/||T2|| : 5.2592
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 2 1 | 14 | | 0.947836 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.083256 |
|
||
| 1 5 6 1 | 5 1 1 2 | 18 7 | (+) 797 | 0.075222 |
|
||
| 1 5 6 1 | 5 1 1 2 | 18 7 | (-) 797 | -0.079524 |
|
||
| 5 1 2 5 | 5 2 1 1 | 9 18 | (-) 997 | -0.048574 |
|
||
| 1 1 6 5 | 2 3 1 1 | 15 19 | (-) 1022 | 0.045973 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9601
|
||
|
||
|
||
Printed all single excitations greater than 0.196480
|
||
|
||
|
||
Printed all double excitations greater than 0.037359
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no.816
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0990748460 2.6959636991
|
||
2 1.3511119142 36.7656254089
|
||
3 1.4604183438 39.7400046605
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.978281939810273
|
||
@@ 3 2 -197.726244871542605
|
||
@@ 3 3 -197.616938441973417
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.6960 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8338 %
|
||
|
||
Double Excitation Contribution : 6.1662 %
|
||
|
||
||T1||/||T2|| : 3.9009
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.965984 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.204797 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
Printed all single excitations greater than 0.193736
|
||
|
||
Printed all double excitations greater than 0.049664
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.7656 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 19.9615 %
|
||
|
||
Double Excitation Contribution : 80.0385 %
|
||
|
||
||T1||/||T2|| : 0.4994
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 7 | | 0.361340 |
|
||
| 5 7 | 1 1 | 14 | | -0.171160 |
|
||
| 5 7 | 2 1 | 15 | | 0.195398 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.892490 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9973
|
||
|
||
Printed all single excitations greater than 0.089357
|
||
|
||
Printed all double excitations greater than 0.178928
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.7400 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.7302 %
|
||
|
||
Double Excitation Contribution : 11.2698 %
|
||
|
||
||T1||/||T2|| : 2.8059
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 2 1 | 15 | | 0.934731 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 3 1 2 | 5 9 | 822 | 0.185225 |
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | -0.141276 |
|
||
| 7 1 1 5 | 2 5 1 1 | 2 21 | 1047 | -0.099839 |
|
||
| 1 1 7 5 | 1 3 1 1 | 15 19 | 1022 | 0.129688 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
Printed all single excitations greater than 0.188393
|
||
|
||
Printed all double excitations greater than 0.067141
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0589290695 1.6035415499
|
||
2 1.3288123264 36.1588227578
|
||
3 1.4310537093 38.9409523081
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -199.018427716326158
|
||
@@ 3 2 -197.748544459332408
|
||
@@ 3 3 -197.646303076505177
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.6035 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5059 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2626 % / 1.2315 %
|
||
|
||
||T1||/||T2|| : 8.1197
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.988621 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.085472 |
|
||
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.027648 |
|
||
| 7 1 1 5 | 2 5 1 1 | 2 21 | (-) 1047 | -0.026576 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9930
|
||
|
||
|
||
Printed all single excitations greater than 0.198500
|
||
|
||
|
||
Printed all double excitations greater than 0.024447
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.1588 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 50.7853 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1506 % / 49.0640 %
|
||
|
||
||T1||/||T2|| : 1.0158
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 7 | | -0.605213 |
|
||
| 5 7 | 1 1 | 14 | | 0.203289 |
|
||
| 5 7 | 2 1 | 15 | | -0.309189 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.698293 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9954
|
||
|
||
|
||
Printed all single excitations greater than 0.142528
|
||
|
||
|
||
Printed all double excitations greater than 0.140306
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.9410 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5107 %
|
||
|
||
Double Excitation Contribution (+/-): 1.0289 % / 2.4603 %
|
||
|
||
||T1||/||T2|| : 5.2592
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 2 1 | 15 | | 0.947836 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 3 1 2 | 5 9 | (+) 822 | 0.075222 |
|
||
| 8 5 2 1 | 1 3 1 2 | 5 9 | (-) 822 | -0.079524 |
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.083256 |
|
||
| 7 1 1 5 | 2 5 1 1 | 2 21 | (-) 1047 | 0.045973 |
|
||
| 1 1 7 5 | 1 3 1 1 | 15 19 | (-) 1022 | -0.048574 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9601
|
||
|
||
|
||
Printed all single excitations greater than 0.196480
|
||
|
||
|
||
Printed all double excitations greater than 0.037359
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1272
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.271
|
||
Start vector guessed from diagonal
|
||
... selected element no.736
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.3108939923 35.6712400820
|
||
2 1.4383347185 39.1390786478
|
||
3 1.4390812606 39.1593930918
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -197.766462793514535
|
||
@@ 4 2 -197.639022067270730
|
||
@@ 4 3 -197.638275525167870
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.6712 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2295 %
|
||
|
||
Double Excitation Contribution : 99.7705 %
|
||
|
||
||T1||/||T2|| : 0.0480
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | 0.033437 |
|
||
| 7 6 | 1 1 | 8 | | 0.033437 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.998782 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9999
|
||
|
||
Printed all single excitations greater than 0.009581
|
||
|
||
Printed all double excitations greater than 0.199770
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.1391 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.2033 %
|
||
|
||
Double Excitation Contribution : 7.7967 %
|
||
|
||
||T1||/||T2|| : 3.4389
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.678663 |
|
||
| 3 2 | 1 1 | 3 | | -0.678907 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | 0.087685 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | -0.087652 |
|
||
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | -0.148531 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | 0.148477 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9904
|
||
|
||
Printed all single excitations greater than 0.192045
|
||
|
||
Printed all double excitations greater than 0.055845
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.1594 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 75.4520 %
|
||
|
||
Double Excitation Contribution : 24.5480 %
|
||
|
||
||T1||/||T2|| : 1.7532
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.611258 |
|
||
| 3 2 | 1 1 | 3 | | 0.612789 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.418328 |
|
||
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.139965 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | 0.139640 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
Printed all single excitations greater than 0.173726
|
||
|
||
Printed all double excitations greater than 0.099092
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2533
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.3108794435 35.6708441890
|
||
2 1.4046433329 38.2222894082
|
||
3 1.4339571933 39.0199601267
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -197.766477342313692
|
||
@@ 4 2 -197.672713452925564
|
||
@@ 4 3 -197.643399592508302
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.6708 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9561 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0095 % / 99.0344 %
|
||
|
||
||T1||/||T2|| : 0.0983
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | -0.068166 |
|
||
| 7 6 | 1 1 | 8 | | 0.068166 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.995096 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9998
|
||
|
||
|
||
Printed all single excitations greater than 0.019556
|
||
|
||
|
||
Printed all double excitations greater than 0.199042
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.2223 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7928 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9225 % / 1.2847 %
|
||
|
||
||T1||/||T2|| : 6.6564
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.686537 |
|
||
| 3 2 | 1 1 | 3 | | 0.686532 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | -0.055716 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | -0.055717 |
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | (+) 1043 | -0.029784 |
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | 0.030833 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | (+) 1093 | -0.029785 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | 0.030833 |
|
||
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.061690 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.061692 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
|
||
Printed all single excitations greater than 0.197781
|
||
|
||
|
||
Printed all double excitations greater than 0.029713
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.0200 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.7910 %
|
||
|
||
Double Excitation Contribution (+/-): 1.4391 % / 5.7699 %
|
||
|
||
||T1||/||T2|| : 3.5877
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.680962 |
|
||
| 3 2 | 1 1 | 3 | | -0.681032 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | 0.067489 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | -0.067488 |
|
||
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.195617 |
|
||
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | 0.074023 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.074023 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9929
|
||
|
||
|
||
Printed all single excitations greater than 0.192656
|
||
|
||
|
||
Printed all double excitations greater than 0.053699
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1468
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no.714
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5088186204 13.8456589717
|
||
2 1.0547846342 28.7021499406
|
||
3 1.3731470937 37.3652331442
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.568538165418971
|
||
@@ 5 2 -198.022572151554499
|
||
@@ 5 3 -197.704209692048380
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8457 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0720 %
|
||
|
||
Double Excitation Contribution : 2.9280 %
|
||
|
||
||T1||/||T2|| : 5.7579
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.959674 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.064799 |
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.077158 |
|
||
| 7 1 3 1 | 1 1 1 1 | 15 1 | 15 | 0.057785 |
|
||
| 3 1 7 1 | 2 2 1 2 | 25 7 | 175 | -0.036579 |
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.044987 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.044987 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9695
|
||
|
||
Printed all single excitations greater than 0.197050
|
||
|
||
Printed all double excitations greater than 0.034223
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.7021 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.2569 %
|
||
|
||
Double Excitation Contribution : 13.7431 %
|
||
|
||
||T1||/||T2|| : 2.5053
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 1 | 1 | | 0.917578 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.306773 |
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | -0.091805 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | -0.091805 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
Printed all single excitations greater than 0.185749
|
||
|
||
Printed all double excitations greater than 0.074143
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.3652 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 70.3430 %
|
||
|
||
Double Excitation Contribution : 29.6570 %
|
||
|
||
||T1||/||T2|| : 1.5401
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | -0.593024 |
|
||
| 3 7 | 1 1 | 24 | | 0.593024 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 2 1 2 | 5 7 | 155 | -0.112339 |
|
||
| 5 1 1 1 | 1 2 2 2 | 7 7 | 157 | 0.112339 |
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | -0.351471 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.351471 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9878
|
||
|
||
Printed all single excitations greater than 0.167742
|
||
|
||
Printed all double excitations greater than 0.108916
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2911
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1166319391 3.1737165049
|
||
2 0.9818482326 26.7174494943
|
||
3 1.2840681461 34.9412716763
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.960724846715152
|
||
@@ 5 2 -198.095508553132134
|
||
@@ 5 3 -197.793288639639485
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.1737 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6251 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0934 % / 0.2814 %
|
||
|
||
||T1||/||T2|| : 16.3025
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.993813 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.012478 |
|
||
| 5 1 1 1 | 1 2 1 2 | 1 7 | (-) 151 | 0.023540 |
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.013502 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9943
|
||
|
||
|
||
Printed all single excitations greater than 0.199625
|
||
|
||
|
||
Printed all double excitations greater than 0.012245
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.7174 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5900 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2263 % / 1.1837 %
|
||
|
||
||T1||/||T2|| : 8.3618
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 1 | 1 | | -0.984644 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | -0.072052 |
|
||
| 1 1 5 1 | 5 1 1 2 | 21 6 | (-) 146 | -0.026773 |
|
||
| 1 6 5 6 | 3 1 1 1 | 19 21 | (-) 519 | 0.024822 |
|
||
| 1 7 5 7 | 1 1 1 1 | 17 23 | (-) 567 | 0.024822 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9883
|
||
|
||
|
||
Printed all single excitations greater than 0.198585
|
||
|
||
|
||
Printed all double excitations greater than 0.023749
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.9413 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4112 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6335 % / 0.9553 %
|
||
|
||
||T1||/||T2|| : 7.8702
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.670962 |
|
||
| 3 7 | 1 1 | 24 | | 0.670962 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 2 1 2 | 5 7 | (-) 155 | 0.050687 |
|
||
| 5 1 1 1 | 1 2 2 2 | 7 7 | (-) 157 | 0.050687 |
|
||
| 7 1 3 1 | 1 2 1 2 | 15 7 | (+) 165 | -0.027039 |
|
||
| 1 1 5 1 | 1 2 1 2 | 17 7 | (+) 167 | -0.027039 |
|
||
| 6 1 1 2 | 1 1 2 1 | 3 5 | (+) 679 | -0.042765 |
|
||
| 7 1 1 3 | 1 1 2 1 | 3 6 | (+) 1059 | -0.042765 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9543
|
||
|
||
|
||
Printed all single excitations greater than 0.198405
|
||
|
||
|
||
Printed all double excitations greater than 0.025210
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
Start vector guessed from diagonal
|
||
... selected element no.146
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1670939275 4.5468570607
|
||
2 1.2840951186 34.9420056353
|
||
3 1.5237010634 41.4620150586
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.910262858263110
|
||
@@ 6 2 -197.793261667142843
|
||
@@ 6 3 -197.553655722327164
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5469 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4129 %
|
||
|
||
Double Excitation Contribution : 7.5871 %
|
||
|
||
||T1||/||T2|| : 3.4900
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 5 | | 0.958864 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.233837 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
Printed all single excitations greater than 0.192263
|
||
|
||
Printed all double excitations greater than 0.055089
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.9420 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 18.8555 %
|
||
|
||
Double Excitation Contribution : 81.1445 %
|
||
|
||
||T1||/||T2|| : 0.4820
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 15 | | 0.368111 |
|
||
| 5 2 | 1 1 | 5 | | -0.205428 |
|
||
| 5 2 | 2 1 | 6 | | 0.098610 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.898840 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9977
|
||
|
||
Printed all single excitations greater than 0.086846
|
||
|
||
Printed all double excitations greater than 0.180161
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 41.4620 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.6623 %
|
||
|
||
Double Excitation Contribution : 12.3377 %
|
||
|
||
||T1||/||T2|| : 2.6656
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | 0.196436 |
|
||
| 5 2 | 2 1 | 6 | | 0.909968 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 3 2 1 1 | 3 6 | 128 | 0.231442 |
|
||
| 1 1 5 2 | 3 1 1 1 | 19 5 | 119 | 0.156271 |
|
||
| 1 1 5 2 | 4 1 1 1 | 20 5 | 120 | -0.101643 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9772
|
||
|
||
Printed all single excitations greater than 0.187256
|
||
|
||
Printed all double excitations greater than 0.070250
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1372496200 3.7347521433
|
||
2 1.2586676019 34.2500877090
|
||
3 1.4950972954 40.6836669372
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.940107165745957
|
||
@@ 6 2 -197.818689183836568
|
||
@@ 6 3 -197.582259490347582
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7348 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3003 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2511 % / 1.4486 %
|
||
|
||
||T1||/||T2|| : 7.6048
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 5 | | 0.987807 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.096342 |
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.027581 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9929
|
||
|
||
|
||
Printed all single excitations greater than 0.198293
|
||
|
||
|
||
Printed all double excitations greater than 0.026075
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.2501 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 46.7047 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1452 % / 53.1501 %
|
||
|
||
||T1||/||T2|| : 0.9361
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 15 | | 0.614283 |
|
||
| 5 2 | 1 1 | 5 | | -0.249615 |
|
||
| 5 2 | 2 1 | 6 | | 0.148094 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.727048 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9951
|
||
|
||
|
||
Printed all single excitations greater than 0.136682
|
||
|
||
|
||
Printed all double excitations greater than 0.146007
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.6837 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3133 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5497 % / 1.1371 %
|
||
|
||
||T1||/||T2|| : 7.6345
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | -0.448397 |
|
||
| 5 2 | 2 1 | 6 | | 0.872821 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.028404 |
|
||
| 5 1 1 2 | 3 2 1 1 | 3 6 | (+) 128 | 0.055434 |
|
||
| 5 1 1 2 | 3 2 1 1 | 3 6 | (-) 128 | 0.056057 |
|
||
| 1 1 5 2 | 4 1 1 1 | 20 5 | (-) 120 | -0.038853 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
|
||
Printed all single excitations greater than 0.198306
|
||
|
||
|
||
Printed all double excitations greater than 0.025975
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no.147
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1670939275 4.5468570607
|
||
2 1.2840951186 34.9420056353
|
||
3 1.5237010634 41.4620150586
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.910262858263110
|
||
@@ 7 2 -197.793261667142843
|
||
@@ 7 3 -197.553655722327164
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5469 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4129 %
|
||
|
||
Double Excitation Contribution : 7.5871 %
|
||
|
||
||T1||/||T2|| : 3.4900
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 6 | | 0.958864 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.233837 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
Printed all single excitations greater than 0.192263
|
||
|
||
Printed all double excitations greater than 0.055089
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.9420 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 18.8555 %
|
||
|
||
Double Excitation Contribution : 81.1445 %
|
||
|
||
||T1||/||T2|| : 0.4820
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 16 | | 0.368111 |
|
||
| 5 3 | 1 1 | 6 | | -0.205428 |
|
||
| 5 3 | 2 1 | 7 | | 0.098610 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.898840 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9977
|
||
|
||
Printed all single excitations greater than 0.086846
|
||
|
||
Printed all double excitations greater than 0.180161
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 41.4620 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.6623 %
|
||
|
||
Double Excitation Contribution : 12.3377 %
|
||
|
||
||T1||/||T2|| : 2.6656
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | 0.196436 |
|
||
| 5 3 | 2 1 | 7 | | 0.909968 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 5 2 | 4 1 1 1 | 20 5 | 120 | 0.156271 |
|
||
| 1 4 5 2 | 5 1 1 1 | 21 5 | 121 | -0.101643 |
|
||
| 5 1 1 3 | 4 1 1 1 | 4 6 | 129 | 0.231442 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9772
|
||
|
||
Printed all single excitations greater than 0.187256
|
||
|
||
Printed all double excitations greater than 0.070250
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1372496200 3.7347521433
|
||
2 1.2586676019 34.2500877090
|
||
3 1.4950972954 40.6836669372
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.940107165745957
|
||
@@ 7 2 -197.818689183836568
|
||
@@ 7 3 -197.582259490347582
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7348 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3003 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2511 % / 1.4486 %
|
||
|
||
||T1||/||T2|| : 7.6048
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 6 | | 0.987807 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.096342 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.027581 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9929
|
||
|
||
|
||
Printed all single excitations greater than 0.198293
|
||
|
||
|
||
Printed all double excitations greater than 0.026075
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.2501 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 46.7047 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1452 % / 53.1501 %
|
||
|
||
||T1||/||T2|| : 0.9361
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 16 | | 0.614283 |
|
||
| 5 3 | 1 1 | 6 | | -0.249615 |
|
||
| 5 3 | 2 1 | 7 | | 0.148094 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.727048 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9951
|
||
|
||
|
||
Printed all single excitations greater than 0.136682
|
||
|
||
|
||
Printed all double excitations greater than 0.146007
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.6837 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3133 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5497 % / 1.1371 %
|
||
|
||
||T1||/||T2|| : 7.6345
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | -0.448397 |
|
||
| 5 3 | 2 1 | 7 | | 0.872821 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 5 2 | 5 1 1 1 | 21 5 | (-) 121 | -0.038853 |
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.028404 |
|
||
| 5 1 1 3 | 4 1 1 1 | 4 6 | (+) 129 | 0.055434 |
|
||
| 5 1 1 3 | 4 1 1 1 | 4 6 | (-) 129 | 0.056057 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
|
||
Printed all single excitations greater than 0.198306
|
||
|
||
|
||
Printed all double excitations greater than 0.025975
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1272
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.755
|
||
Start vector guessed from diagonal
|
||
... selected element no.376
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.3680872391 37.2275474965
|
||
2 1.3731474467 37.3652427488
|
||
3 1.3924387036 37.8901845528
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -197.709269546652592
|
||
@@ 8 2 -197.704209339087839
|
||
@@ 8 3 -197.684918082163762
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.2275 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 78.8334 %
|
||
|
||
Double Excitation Contribution : 21.1666 %
|
||
|
||
||T1||/||T2|| : 1.9299
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | -0.627829 |
|
||
| 3 6 | 1 1 | 8 | | 0.627795 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.118943 |
|
||
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.118951 |
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.279734 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.279718 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
Printed all single excitations greater than 0.177576
|
||
|
||
Printed all double excitations greater than 0.092014
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.3652 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 70.3422 %
|
||
|
||
Double Excitation Contribution : 29.6578 %
|
||
|
||
||T1||/||T2|| : 1.5401
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.592981 |
|
||
| 3 6 | 1 1 | 8 | | 0.593060 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.112343 |
|
||
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | 0.112330 |
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.351455 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.351500 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9878
|
||
|
||
Printed all single excitations greater than 0.167741
|
||
|
||
Printed all double excitations greater than 0.108918
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.8902 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.5687 %
|
||
|
||
Double Excitation Contribution : 84.4313 %
|
||
|
||
||T1||/||T2|| : 0.4294
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | -0.277765 |
|
||
| 3 6 | 1 1 | 8 | | 0.277740 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.646095 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.646037 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9945
|
||
|
||
Printed all single excitations greater than 0.078914
|
||
|
||
Printed all double excitations greater than 0.183773
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2533
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.3377182369 36.4011649080
|
||
2 1.3683234774 37.2339758672
|
||
3 1.3896977760 37.8156001185
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -197.739638548910108
|
||
@@ 8 2 -197.709033308370181
|
||
@@ 8 3 -197.687659009774023
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.4012 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1271 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9599 % / 1.9130 %
|
||
|
||
||T1||/||T2|| : 5.8145
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.691942 |
|
||
| 3 6 | 1 1 | 8 | | 0.691919 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | -0.034258 |
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | -0.035597 |
|
||
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.058672 |
|
||
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.058673 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | -0.034254 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | -0.035593 |
|
||
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.053799 |
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.055352 |
|
||
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.053805 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.055350 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9906
|
||
|
||
|
||
Printed all single excitations greater than 0.197106
|
||
|
||
|
||
Printed all double excitations greater than 0.033899
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.2340 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.3502 %
|
||
|
||
Double Excitation Contribution (+/-): 1.1488 % / 6.5010 %
|
||
|
||
||T1||/||T2|| : 3.4745
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | -0.679159 |
|
||
| 3 6 | 1 1 | 8 | | 0.679201 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.063066 |
|
||
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | -0.063069 |
|
||
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.058001 |
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.157353 |
|
||
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | 0.058003 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.157360 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9934
|
||
|
||
|
||
Printed all single excitations greater than 0.192198
|
||
|
||
|
||
Printed all double excitations greater than 0.055317
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.8156 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.8198 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0495 % / 90.1307 %
|
||
|
||
||T1||/||T2|| : 0.3300
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | -0.206342 |
|
||
| 3 6 | 1 1 | 8 | | -0.206332 |
|
||
| 6 3 | 1 1 | 5 | | -0.080220 |
|
||
| 7 2 | 1 1 | 3 | | -0.080223 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.671055 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.671019 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9993
|
||
|
||
|
||
Printed all single excitations greater than 0.062673
|
||
|
||
|
||
Printed all double excitations greater than 0.189927
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 24
|
||
Number of t2 amplitudes : 1517
|
||
Total number of amplitudes in ccsd : 1541
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -199.0773567857761748
|
||
Iter. 1: Coupled cluster CCSD energy : -199.0621332837179409
|
||
Iter. 2: Coupled cluster CCSD energy : -199.0721196063416585
|
||
Iter. 3: Coupled cluster CCSD energy : -199.0781840681844699
|
||
Iter. 4: Coupled cluster CCSD energy : -199.0788789919210444
|
||
Iter. 5: Coupled cluster CCSD energy : -199.0790320544479073
|
||
Iter. 6: Coupled cluster CCSD energy : -199.0789814387054264
|
||
Iter. 7: Coupled cluster CCSD energy : -199.0790005750035903
|
||
Iter. 8: Coupled cluster CCSD energy : -199.0789880633780342
|
||
Iter. 9: Coupled cluster CCSD energy : -199.0789855613142549
|
||
Iter. 10: Coupled cluster CCSD energy : -199.0789859095503118
|
||
Iter. 11: Coupled cluster CCSD energy : -199.0789851508860124
|
||
Iter. 12: Coupled cluster CCSD energy : -199.0789852637863646
|
||
Iter. 13: Coupled cluster CCSD energy : -199.0789851518267994
|
||
Iter. 14: Coupled cluster CCSD energy : -199.0789851843061342
|
||
Iter. 15: Coupled cluster CCSD energy : -199.0789852120805676
|
||
Iter. 16: Coupled cluster CCSD energy : -199.0789852379564877
|
||
Iter. 17: Coupled cluster CCSD energy : -199.0789852394709953
|
||
|
||
CCSD energy converged to within 0.10D-07 is -199.078985239471
|
||
Final 2-norm of the CC vector function: 1.71332357D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.6433114619
|
||
|
||
Total RSTAR energy: -199.0773567858
|
||
|
||
Total CCSD energy: -199.0789852395
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
Gamma-intermediate calculated
|
||
BF-intermediate calculated
|
||
C-intermediate calculated
|
||
D-intermediate calculated
|
||
|
||
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating triplet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
Triplet D and CD intermediate calculated
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+---------------------------+
|
||
! CCSD Excitation Energies !
|
||
+---------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1541
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2696276753 7.3369422662
|
||
2 0.2729298772 7.4267997516
|
||
3 0.6819107637 18.5557357888
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.809357564173155
|
||
@@ 1 2 -198.806055362242461
|
||
@@ 1 3 -198.397074475741448
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3369 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0389 %
|
||
|
||
Double Excitation Contribution : 99.9611 %
|
||
|
||
||T1||/||T2|| : 0.0197
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | -0.007904 |
|
||
| 3 3 | 1 1 | 13 | | 0.007904 |
|
||
| 6 6 | 1 1 | 21 | | 0.010421 |
|
||
| 6 6 | 2 1 | 22 | | 0.004168 |
|
||
| 7 7 | 1 1 | 23 | | -0.010421 |
|
||
| 7 7 | 2 1 | 24 | | -0.004168 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.568327 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.568327 |
|
||
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.409292 |
|
||
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.409292 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
Printed all single excitations greater than 0.003947
|
||
|
||
Printed all double excitations greater than 0.199961
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4268 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0849 %
|
||
|
||
Double Excitation Contribution : 99.9151 %
|
||
|
||
||T1||/||T2|| : 0.0292
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | 0.008183 |
|
||
| 3 3 | 1 1 | 13 | | 0.008183 |
|
||
| 5 5 | 1 1 | 15 | | 0.020965 |
|
||
| 6 6 | 1 1 | 21 | | -0.010482 |
|
||
| 7 7 | 1 1 | 23 | | -0.010482 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.561466 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.561466 |
|
||
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | 0.418059 |
|
||
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.418059 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9904
|
||
|
||
Printed all single excitations greater than 0.005828
|
||
|
||
Printed all double excitations greater than 0.199915
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5557 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 17.3335 %
|
||
|
||
Double Excitation Contribution : 82.6665 %
|
||
|
||
||T1||/||T2|| : 0.4579
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 7 | | -0.154601 |
|
||
| 5 5 | 1 1 | 15 | | -0.382828 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | -0.838215 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9344
|
||
|
||
Printed all single excitations greater than 0.083267
|
||
|
||
Printed all double excitations greater than 0.181842
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3058
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8482285413 23.0814727351
|
||
2 1.3349522359 36.3258981917
|
||
3 1.4128873172 38.4466196348
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.230756698174673
|
||
@@ 1 2 -197.744033003618455
|
||
@@ 1 3 -197.666097922232694
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0815 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7190 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1185 % / 2.1625 %
|
||
|
||
||T1||/||T2|| : 6.5453
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 15 | | 0.981869 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.115184 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
|
||
Printed all single excitations greater than 0.197706
|
||
|
||
|
||
Printed all double excitations greater than 0.030206
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.3259 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2662 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1251 % / 1.6088 %
|
||
|
||
||T1||/||T2|| : 7.5283
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | 0.597922 |
|
||
| 3 3 | 1 1 | 13 | | 0.597922 |
|
||
| 6 6 | 1 1 | 21 | | 0.345495 |
|
||
| 7 7 | 1 1 | 23 | | 0.345495 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.051036 |
|
||
| 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | 0.051036 |
|
||
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | -0.063180 |
|
||
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | -0.039385 |
|
||
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | -0.039385 |
|
||
| 5 6 2 1 | 1 1 1 2 | 5 3 | (-) 1084 | 0.031639 |
|
||
| 5 7 3 1 | 1 1 1 2 | 6 3 | (-) 1279 | 0.031639 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
|
||
Printed all single excitations greater than 0.198259
|
||
|
||
|
||
Printed all double excitations greater than 0.026335
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.4466 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4333 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1547 % / 1.4120 %
|
||
|
||
||T1||/||T2|| : 7.9265
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | -0.638548 |
|
||
| 3 3 | 1 1 | 13 | | 0.638548 |
|
||
| 6 6 | 1 1 | 21 | | -0.290324 |
|
||
| 7 7 | 1 1 | 23 | | 0.290324 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | -0.051700 |
|
||
| 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | 0.051700 |
|
||
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | 0.047005 |
|
||
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | -0.047005 |
|
||
| 5 6 2 1 | 1 1 1 2 | 5 3 | (-) 1084 | -0.028484 |
|
||
| 5 7 3 1 | 1 1 1 2 | 6 3 | (-) 1279 | 0.028484 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9977
|
||
|
||
|
||
Printed all single excitations greater than 0.198427
|
||
|
||
|
||
Printed all double excitations greater than 0.025033
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0878738111 2.3911680354
|
||
2 0.6849751176 18.6391211001
|
||
3 1.1448211575 31.1521683694
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.991111428385949
|
||
@@ 2 2 -198.394010121841148
|
||
@@ 2 3 -197.934164081935137
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.3912 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.1998 %
|
||
|
||
Double Excitation Contribution : 12.8002 %
|
||
|
||
||T1||/||T2|| : 2.6101
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.931272 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.333335 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9891
|
||
|
||
Printed all single excitations greater than 0.186762
|
||
|
||
Printed all double excitations greater than 0.071555
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6391 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 12.2483 %
|
||
|
||
Double Excitation Contribution : 87.7517 %
|
||
|
||
||T1||/||T2|| : 0.3736
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 6 | | 0.101305 |
|
||
| 5 6 | 1 1 | 13 | | -0.330491 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.905162 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9689
|
||
|
||
Printed all single excitations greater than 0.069995
|
||
|
||
Printed all double excitations greater than 0.187352
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.1522 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7351 %
|
||
|
||
Double Excitation Contribution : 99.2649 %
|
||
|
||
||T1||/||T2|| : 0.0861
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 5 | | 0.024208 |
|
||
| 1 2 | 2 1 | 6 | | 0.056296 |
|
||
| 5 6 | 1 1 | 13 | | -0.038878 |
|
||
| 5 6 | 3 1 | 15 | | -0.036235 |
|
||
| 5 6 | 5 1 | 17 | | 0.019519 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.777168 |
|
||
| 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.601706 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
Printed all single excitations greater than 0.017148
|
||
|
||
Printed all double excitations greater than 0.199264
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0551666972 1.5011621920
|
||
2 0.6127662450 16.6742177246
|
||
3 1.1061284189 30.0992853935
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -199.023818542312910
|
||
@@ 2 2 -198.466218994433177
|
||
@@ 2 3 -197.972856820526090
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.5012 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4519 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1195 % / 2.4286 %
|
||
|
||
||T1||/||T2|| : 6.1843
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.983221 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.138719 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9930
|
||
|
||
|
||
Printed all single excitations greater than 0.197436
|
||
|
||
|
||
Printed all double excitations greater than 0.031925
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6742 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 25.8171 %
|
||
|
||
Double Excitation Contribution (+/-): 1.3803 % / 72.8026 %
|
||
|
||
||T1||/||T2|| : 0.5899
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 6 | | -0.189032 |
|
||
| 5 6 | 1 1 | 13 | | 0.462756 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.828384 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9675
|
||
|
||
|
||
Printed all single excitations greater than 0.101621
|
||
|
||
|
||
Printed all double excitations greater than 0.172259
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.0993 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.1186 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4198 % / 97.4617 %
|
||
|
||
||T1||/||T2|| : 0.1471
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 5 | | -0.035794 |
|
||
| 1 2 | 2 1 | 6 | | -0.087264 |
|
||
| 5 6 | 1 1 | 13 | | 0.062695 |
|
||
| 5 6 | 3 1 | 15 | | 0.074935 |
|
||
| 5 6 | 5 1 | 17 | | -0.042095 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.845051 |
|
||
| 5 5 2 1 | 2 6 1 1 | 6 6 | (-) 766 | -0.488014 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
|
||
Printed all single excitations greater than 0.029110
|
||
|
||
|
||
Printed all double excitations greater than 0.197870
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0878738111 2.3911680354
|
||
2 0.6849751176 18.6391211001
|
||
3 1.1448211575 31.1521683694
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.991111428385949
|
||
@@ 3 2 -198.394010121841148
|
||
@@ 3 3 -197.934164081935137
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.3912 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.1998 %
|
||
|
||
Double Excitation Contribution : 12.8002 %
|
||
|
||
||T1||/||T2|| : 2.6101
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.931272 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.333335 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9891
|
||
|
||
Printed all single excitations greater than 0.186762
|
||
|
||
Printed all double excitations greater than 0.071555
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6391 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 12.2483 %
|
||
|
||
Double Excitation Contribution : 87.7517 %
|
||
|
||
||T1||/||T2|| : 0.3736
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 7 | | 0.101305 |
|
||
| 5 7 | 1 1 | 14 | | -0.330491 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.905162 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9689
|
||
|
||
Printed all single excitations greater than 0.069995
|
||
|
||
Printed all double excitations greater than 0.187352
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.1522 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7351 %
|
||
|
||
Double Excitation Contribution : 99.2649 %
|
||
|
||
||T1||/||T2|| : 0.0861
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 6 | | 0.024208 |
|
||
| 1 3 | 2 1 | 7 | | 0.056296 |
|
||
| 5 7 | 1 1 | 14 | | -0.038878 |
|
||
| 5 7 | 3 1 | 16 | | -0.036235 |
|
||
| 5 7 | 5 1 | 18 | | 0.019519 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.777168 |
|
||
| 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.601706 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
Printed all single excitations greater than 0.017148
|
||
|
||
Printed all double excitations greater than 0.199264
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0551666972 1.5011621920
|
||
2 0.6127662450 16.6742177246
|
||
3 1.1061284189 30.0992853935
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -199.023818542312910
|
||
@@ 3 2 -198.466218994433177
|
||
@@ 3 3 -197.972856820526090
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.5012 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4519 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1195 % / 2.4286 %
|
||
|
||
||T1||/||T2|| : 6.1843
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.983221 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.138719 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9930
|
||
|
||
|
||
Printed all single excitations greater than 0.197436
|
||
|
||
|
||
Printed all double excitations greater than 0.031925
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6742 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 25.8171 %
|
||
|
||
Double Excitation Contribution (+/-): 1.3803 % / 72.8026 %
|
||
|
||
||T1||/||T2|| : 0.5899
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 7 | | -0.189032 |
|
||
| 5 7 | 1 1 | 14 | | 0.462756 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.828384 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9675
|
||
|
||
|
||
Printed all single excitations greater than 0.101621
|
||
|
||
|
||
Printed all double excitations greater than 0.172259
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.0993 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.1186 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4198 % / 97.4617 %
|
||
|
||
||T1||/||T2|| : 0.1471
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 6 | | -0.035794 |
|
||
| 1 3 | 2 1 | 7 | | -0.087264 |
|
||
| 5 7 | 1 1 | 14 | | 0.062695 |
|
||
| 5 7 | 3 1 | 16 | | 0.074935 |
|
||
| 5 7 | 5 1 | 18 | | -0.042095 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.845051 |
|
||
| 3 5 5 1 | 1 1 1 2 | 12 7 | (-) 791 | -0.488014 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
|
||
Printed all single excitations greater than 0.029110
|
||
|
||
|
||
Printed all double excitations greater than 0.197870
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1272
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2696270313 7.3369247422
|
||
2 0.7731629208 21.0388332936
|
||
3 1.4655493795 39.8796272432
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.809358208168561
|
||
@@ 4 2 -198.305822318713524
|
||
@@ 4 3 -197.613435860009133
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3369 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0196 %
|
||
|
||
Double Excitation Contribution : 99.9804 %
|
||
|
||
||T1||/||T2|| : 0.0140
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.005609 |
|
||
| 3 2 | 1 1 | 3 | | -0.005609 |
|
||
| 6 7 | 1 1 | 10 | | 0.007397 |
|
||
| 6 7 | 2 1 | 11 | | 0.002961 |
|
||
| 7 6 | 1 1 | 8 | | 0.007397 |
|
||
| 7 6 | 2 1 | 9 | | 0.002961 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.807153 |
|
||
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | -0.581290 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9948
|
||
|
||
Printed all single excitations greater than 0.002801
|
||
|
||
Printed all double excitations greater than 0.199980
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.0388 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0888 %
|
||
|
||
Double Excitation Contribution : 99.9112 %
|
||
|
||
||T1||/||T2|| : 0.0298
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.016661 |
|
||
| 3 2 | 1 1 | 3 | | 0.016661 |
|
||
| 6 7 | 1 1 | 10 | | 0.011959 |
|
||
| 7 6 | 1 1 | 8 | | 0.011959 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.563232 |
|
||
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.790133 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9708
|
||
|
||
Printed all single excitations greater than 0.005960
|
||
|
||
Printed all double excitations greater than 0.199911
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.8796 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0161 %
|
||
|
||
Double Excitation Contribution : 4.9839 %
|
||
|
||
||T1||/||T2|| : 4.3663
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.658987 |
|
||
| 3 2 | 1 1 | 3 | | -0.658987 |
|
||
| 6 7 | 1 1 | 10 | | 0.202014 |
|
||
| 7 6 | 1 1 | 8 | | -0.202014 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | -0.065644 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | 0.065644 |
|
||
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | -0.115055 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | 0.115055 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9926
|
||
|
||
Printed all single excitations greater than 0.194952
|
||
|
||
Printed all double excitations greater than 0.044649
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2533
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2646415847 7.2012638393
|
||
2 0.6878027147 18.7160639315
|
||
3 1.4128873178 38.4466196508
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.814343654769033
|
||
@@ 4 2 -198.391182524727725
|
||
@@ 4 3 -197.666097921642717
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2013 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0766 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0329 % / 99.8905 %
|
||
|
||
||T1||/||T2|| : 0.0277
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.010050 |
|
||
| 3 2 | 1 1 | 3 | | -0.010050 |
|
||
| 6 7 | 1 1 | 10 | | -0.015270 |
|
||
| 6 7 | 2 1 | 11 | | -0.006137 |
|
||
| 7 6 | 1 1 | 8 | | 0.015270 |
|
||
| 7 6 | 2 1 | 9 | | 0.006137 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.827250 |
|
||
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.550995 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9943
|
||
|
||
|
||
Printed all single excitations greater than 0.005536
|
||
|
||
|
||
Printed all double excitations greater than 0.199923
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7161 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3131 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0648 % / 99.6221 %
|
||
|
||
||T1||/||T2|| : 0.0560
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.031699 |
|
||
| 3 2 | 1 1 | 3 | | 0.031699 |
|
||
| 6 7 | 1 1 | 10 | | -0.021679 |
|
||
| 7 6 | 1 1 | 8 | | 0.021679 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.531814 |
|
||
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.810258 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9707
|
||
|
||
|
||
Printed all single excitations greater than 0.011191
|
||
|
||
|
||
Printed all double excitations greater than 0.199687
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.4466 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4333 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1547 % / 1.4120 %
|
||
|
||
||T1||/||T2|| : 7.9265
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.638548 |
|
||
| 3 2 | 1 1 | 3 | | 0.638548 |
|
||
| 6 7 | 1 1 | 10 | | 0.290324 |
|
||
| 7 6 | 1 1 | 8 | | 0.290324 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | -0.051700 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | 0.051700 |
|
||
| 8 6 2 1 | 1 1 1 2 | 5 3 | (-) 668 | -0.028484 |
|
||
| 7 5 1 2 | 1 2 2 1 | 3 6 | (-) 723 | 0.028484 |
|
||
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.047005 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.047005 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9977
|
||
|
||
|
||
Printed all single excitations greater than 0.198427
|
||
|
||
|
||
Printed all double excitations greater than 0.025033
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1468
|
||
Converging for 3 roots.
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5117357095 13.9250370039
|
||
2 0.7592106610 20.6591729937
|
||
3 0.7997852760 21.7632644302
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.567249530016483
|
||
@@ 5 2 -198.319774578436181
|
||
@@ 5 3 -198.279199963490555
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9250 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.1184 %
|
||
|
||
Double Excitation Contribution : 6.8816 %
|
||
|
||
||T1||/||T2|| : 3.6785
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.936841 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.103754 |
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.125431 |
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.112527 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.112527 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9641
|
||
|
||
Printed all single excitations greater than 0.192996
|
||
|
||
Printed all double excitations greater than 0.052466
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6592 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0910 %
|
||
|
||
Double Excitation Contribution : 99.9090 %
|
||
|
||
||T1||/||T2|| : 0.0302
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.016861 |
|
||
| 3 7 | 1 1 | 24 | | -0.016861 |
|
||
| 6 2 | 1 1 | 13 | | 0.012136 |
|
||
| 7 3 | 1 1 | 15 | | -0.012136 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.685736 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | -0.685736 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9702
|
||
|
||
Printed all single excitations greater than 0.006034
|
||
|
||
Printed all double excitations greater than 0.199909
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7633 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.1366 %
|
||
|
||
Double Excitation Contribution : 93.8634 %
|
||
|
||
||T1||/||T2|| : 0.2557
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 1 | 1 | | -0.222039 |
|
||
| 5 1 | 1 2 | 7 | | -0.106548 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.651531 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.651531 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9537
|
||
|
||
Printed all single excitations greater than 0.049545
|
||
|
||
Printed all double excitations greater than 0.193766
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2911
|
||
Converging for 3 roots.
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1075205099 2.9257819045
|
||
2 0.2834974158 7.7143571041
|
||
3 0.9656626080 26.2770162428
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.971464729602332
|
||
@@ 5 2 -198.795487823661716
|
||
@@ 5 3 -198.113322631494214
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.9258 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6056 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0867 % / 0.3077 %
|
||
|
||
||T1||/||T2|| : 15.8909
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.993603 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.014193 |
|
||
| 5 1 1 1 | 1 2 1 2 | 1 7 | (-) 151 | 0.013426 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9938
|
||
|
||
|
||
Printed all single excitations greater than 0.199605
|
||
|
||
|
||
Printed all double excitations greater than 0.012561
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7144 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2431 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0322 % / 99.7247 %
|
||
|
||
||T1||/||T2|| : 0.0494
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | -0.015153 |
|
||
| 3 7 | 1 1 | 24 | | -0.015153 |
|
||
| 5 1 | 1 1 | 1 | | -0.014394 |
|
||
| 5 1 | 1 2 | 7 | | -0.037319 |
|
||
| 6 2 | 1 1 | 13 | | 0.011497 |
|
||
| 7 3 | 1 1 | 15 | | 0.011497 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.702816 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.702816 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9951
|
||
|
||
|
||
Printed all single excitations greater than 0.009862
|
||
|
||
|
||
Printed all double excitations greater than 0.199757
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2770 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4519 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1027 % / 3.4454 %
|
||
|
||
||T1||/||T2|| : 5.2139
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 1 | 1 | | -0.974043 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | -0.161499 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9873
|
||
|
||
|
||
Printed all single excitations greater than 0.196420
|
||
|
||
|
||
Printed all double excitations greater than 0.037673
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
Converging for 3 roots.
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1379050079 3.7525861552
|
||
2 0.6328610560 17.2210253458
|
||
3 1.1296954662 30.7405773715
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.941080231542372
|
||
@@ 6 2 -198.446124183489502
|
||
@@ 6 3 -197.949289773253497
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7526 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 80.0979 %
|
||
|
||
Double Excitation Contribution : 19.9021 %
|
||
|
||
||T1||/||T2|| : 2.0061
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 5 | | 0.892748 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.426226 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9893
|
||
|
||
Printed all single excitations greater than 0.178995
|
||
|
||
Printed all double excitations greater than 0.089224
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2210 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 20.0583 %
|
||
|
||
Double Excitation Contribution : 79.9417 %
|
||
|
||
||T1||/||T2|| : 0.5009
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 15 | | 0.104557 |
|
||
| 5 2 | 1 1 | 5 | | -0.431977 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.864396 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9720
|
||
|
||
Printed all single excitations greater than 0.089573
|
||
|
||
Printed all double excitations greater than 0.178820
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.7406 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7828 %
|
||
|
||
Double Excitation Contribution : 99.2172 %
|
||
|
||
||T1||/||T2|| : 0.0888
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | 0.031008 |
|
||
| 1 6 | 2 1 | 15 | | 0.063353 |
|
||
| 1 6 | 3 1 | 16 | | -0.019107 |
|
||
| 5 2 | 1 1 | 5 | | -0.035152 |
|
||
| 5 2 | 3 1 | 7 | | -0.029280 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.690291 |
|
||
| 1 1 6 1 | 3 1 1 2 | 16 6 | 586 | 0.706196 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
Printed all single excitations greater than 0.017696
|
||
|
||
Printed all double excitations greater than 0.199216
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
Converging for 3 roots.
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1237337462 3.3669665068
|
||
2 0.5487186077 14.9313928582
|
||
3 1.1489250160 31.2638400386
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.955251493298903
|
||
@@ 6 2 -198.530266631736936
|
||
@@ 6 3 -197.930060223479614
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3670 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9280 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0985 % / 3.9735 %
|
||
|
||
||T1||/||T2|| : 4.8537
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 5 | | 0.975933 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.187382 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9938
|
||
|
||
|
||
Printed all single excitations greater than 0.195886
|
||
|
||
|
||
Printed all double excitations greater than 0.040358
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9314 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 39.4873 %
|
||
|
||
Double Excitation Contribution (+/-): 1.0309 % / 59.4818 %
|
||
|
||
||T1||/||T2|| : 0.8078
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 15 | | 0.189512 |
|
||
| 5 2 | 1 1 | 5 | | -0.592928 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.746990 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9724
|
||
|
||
|
||
Printed all single excitations greater than 0.125678
|
||
|
||
|
||
Printed all double excitations greater than 0.155580
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.2638 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.9583 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4611 % / 96.5806 %
|
||
|
||
||T1||/||T2|| : 0.1746
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | 0.068165 |
|
||
| 1 6 | 2 1 | 15 | | 0.130336 |
|
||
| 1 6 | 3 1 | 16 | | -0.036243 |
|
||
| 5 2 | 1 1 | 5 | | -0.035173 |
|
||
| 5 2 | 3 1 | 7 | | -0.058781 |
|
||
| 5 2 | 5 1 | 9 | | 0.035781 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.665433 |
|
||
| 1 1 6 1 | 3 1 1 2 | 16 6 | (-) 586 | -0.711025 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
|
||
Printed all single excitations greater than 0.034399
|
||
|
||
|
||
Printed all double excitations greater than 0.197019
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
Converging for 3 roots.
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1379050079 3.7525861552
|
||
2 0.6328610560 17.2210253458
|
||
3 1.1296954662 30.7405773715
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.941080231542372
|
||
@@ 7 2 -198.446124183489502
|
||
@@ 7 3 -197.949289773253497
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7526 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 80.0979 %
|
||
|
||
Double Excitation Contribution : 19.9021 %
|
||
|
||
||T1||/||T2|| : 2.0061
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 6 | | 0.892748 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.426226 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9893
|
||
|
||
Printed all single excitations greater than 0.178995
|
||
|
||
Printed all double excitations greater than 0.089224
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2210 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 20.0583 %
|
||
|
||
Double Excitation Contribution : 79.9417 %
|
||
|
||
||T1||/||T2|| : 0.5009
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 16 | | 0.104557 |
|
||
| 5 3 | 1 1 | 6 | | -0.431977 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.864396 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9720
|
||
|
||
Printed all single excitations greater than 0.089573
|
||
|
||
Printed all double excitations greater than 0.178820
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.7406 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7828 %
|
||
|
||
Double Excitation Contribution : 99.2172 %
|
||
|
||
||T1||/||T2|| : 0.0888
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | 0.031008 |
|
||
| 1 7 | 2 1 | 16 | | 0.063353 |
|
||
| 1 7 | 3 1 | 17 | | -0.019107 |
|
||
| 5 3 | 1 1 | 6 | | -0.035152 |
|
||
| 5 3 | 3 1 | 8 | | -0.029280 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.690291 |
|
||
| 7 1 1 1 | 2 3 1 2 | 2 8 | 819 | 0.706196 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
Printed all single excitations greater than 0.017696
|
||
|
||
Printed all double excitations greater than 0.199216
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
Converging for 3 roots.
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1237337462 3.3669665068
|
||
2 0.5487186077 14.9313928582
|
||
3 1.1489250160 31.2638400386
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.955251493298903
|
||
@@ 7 2 -198.530266631736936
|
||
@@ 7 3 -197.930060223479614
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3670 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9280 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0985 % / 3.9735 %
|
||
|
||
||T1||/||T2|| : 4.8537
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 6 | | 0.975933 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.187382 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9938
|
||
|
||
|
||
Printed all single excitations greater than 0.195886
|
||
|
||
|
||
Printed all double excitations greater than 0.040358
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9314 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 39.4873 %
|
||
|
||
Double Excitation Contribution (+/-): 1.0309 % / 59.4818 %
|
||
|
||
||T1||/||T2|| : 0.8078
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 16 | | 0.189512 |
|
||
| 5 3 | 1 1 | 6 | | -0.592928 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.746990 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9724
|
||
|
||
|
||
Printed all single excitations greater than 0.125678
|
||
|
||
|
||
Printed all double excitations greater than 0.155580
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.2638 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.9583 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4611 % / 96.5806 %
|
||
|
||
||T1||/||T2|| : 0.1746
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | 0.068165 |
|
||
| 1 7 | 2 1 | 16 | | 0.130336 |
|
||
| 1 7 | 3 1 | 17 | | -0.036243 |
|
||
| 5 3 | 1 1 | 6 | | -0.035173 |
|
||
| 5 3 | 3 1 | 8 | | -0.058781 |
|
||
| 5 3 | 5 1 | 10 | | 0.035781 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.665433 |
|
||
| 7 1 1 1 | 2 3 1 2 | 2 8 | (-) 819 | -0.711025 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
|
||
Printed all single excitations greater than 0.034399
|
||
|
||
|
||
Printed all double excitations greater than 0.197019
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1272
|
||
Converging for 3 roots.
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2803624965 7.6290516115
|
||
2 0.7592106610 20.6591729939
|
||
3 1.4019541857 38.1491139905
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.798622742928529
|
||
@@ 8 2 -198.319774578428166
|
||
@@ 8 3 -197.677031053820599
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6291 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0209 %
|
||
|
||
Double Excitation Contribution : 99.9791 %
|
||
|
||
||T1||/||T2|| : 0.0145
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.007727 |
|
||
| 3 6 | 1 1 | 8 | | -0.007727 |
|
||
| 6 3 | 1 1 | 5 | | -0.005758 |
|
||
| 7 2 | 1 1 | 3 | | 0.005758 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.703754 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.703754 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9954
|
||
|
||
Printed all single excitations greater than 0.002894
|
||
|
||
Printed all double excitations greater than 0.199979
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6592 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0910 %
|
||
|
||
Double Excitation Contribution : 99.9090 %
|
||
|
||
||T1||/||T2|| : 0.0302
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | -0.016861 |
|
||
| 3 6 | 1 1 | 8 | | -0.016861 |
|
||
| 6 3 | 1 1 | 5 | | -0.012136 |
|
||
| 7 2 | 1 1 | 3 | | -0.012136 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.685736 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.685736 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9702
|
||
|
||
Printed all single excitations greater than 0.006034
|
||
|
||
Printed all double excitations greater than 0.199909
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.1491 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7630 %
|
||
|
||
Double Excitation Contribution : 4.2370 %
|
||
|
||
||T1||/||T2|| : 4.7541
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | -0.680675 |
|
||
| 3 6 | 1 1 | 8 | | 0.680670 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.101371 |
|
||
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.101371 |
|
||
| 6 4 1 2 | 1 1 2 1 | 3 5 | 354 | 0.042904 |
|
||
| 7 1 1 2 | 1 2 2 1 | 3 6 | 734 | -0.042904 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
Printed all single excitations greater than 0.195717
|
||
|
||
Printed all double excitations greater than 0.041168
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2533
|
||
Converging for 3 roots.
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2821921870 7.6788400203
|
||
2 0.6704881581 18.2449108787
|
||
3 1.3578555342 36.9491286430
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.796793052516904
|
||
@@ 8 2 -198.408497081356131
|
||
@@ 8 3 -197.721129705261376
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6788 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0827 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0321 % / 99.8852 %
|
||
|
||
||T1||/||T2|| : 0.0288
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.015293 |
|
||
| 3 6 | 1 1 | 8 | | 0.015293 |
|
||
| 6 3 | 1 1 | 5 | | -0.011440 |
|
||
| 7 2 | 1 1 | 3 | | -0.011440 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.703430 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.703430 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9952
|
||
|
||
|
||
Printed all single excitations greater than 0.005751
|
||
|
||
|
||
Printed all double excitations greater than 0.199917
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2449 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3148 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0657 % / 99.6195 %
|
||
|
||
||T1||/||T2|| : 0.0562
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.031055 |
|
||
| 3 6 | 1 1 | 8 | | -0.031055 |
|
||
| 6 3 | 1 1 | 5 | | 0.022761 |
|
||
| 7 2 | 1 1 | 3 | | -0.022761 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.684725 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.684725 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9699
|
||
|
||
|
||
Printed all single excitations greater than 0.011221
|
||
|
||
|
||
Printed all double excitations greater than 0.199685
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.9491 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6781 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2506 % / 1.0713 %
|
||
|
||
||T1||/||T2|| : 8.6399
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.676863 |
|
||
| 3 6 | 1 1 | 8 | | 0.676863 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.046216 |
|
||
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.046216 |
|
||
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.026810 |
|
||
| 6 4 1 2 | 1 1 2 1 | 3 5 | (-) 354 | 0.031762 |
|
||
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.026810 |
|
||
| 7 1 1 2 | 1 2 2 1 | 3 6 | (-) 734 | 0.031762 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9613
|
||
|
||
|
||
Printed all single excitations greater than 0.198674
|
||
|
||
|
||
Printed all double excitations greater than 0.022995
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 24
|
||
Number of t2 amplitudes : 1517
|
||
Total number of amplitudes in ccsd : 1541
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -199.0789852394709953
|
||
Iter. 1: Coupled cluster CC3 energy : -199.0927536998465541
|
||
Iter. 2: Coupled cluster CC3 energy : -199.0916751668794689
|
||
Iter. 3: Coupled cluster CC3 energy : -199.0939270755382324
|
||
Iter. 4: Coupled cluster CC3 energy : -199.0941014763756414
|
||
Iter. 5: Coupled cluster CC3 energy : -199.0940509481474407
|
||
Iter. 6: Coupled cluster CC3 energy : -199.0940937025198991
|
||
Iter. 7: Coupled cluster CC3 energy : -199.0940772442368996
|
||
Iter. 8: Coupled cluster CC3 energy : -199.0940846132744468
|
||
Iter. 9: Coupled cluster CC3 energy : -199.0940828632601267
|
||
Iter. 10: Coupled cluster CC3 energy : -199.0940827513260842
|
||
Iter. 11: Coupled cluster CC3 energy : -199.0940824011150312
|
||
Iter. 12: Coupled cluster CC3 energy : -199.0940825567173533
|
||
Iter. 13: Coupled cluster CC3 energy : -199.0940825177465285
|
||
Iter. 14: Coupled cluster CC3 energy : -199.0940825061641704
|
||
Iter. 15: Coupled cluster CC3 energy : -199.0940825176027715
|
||
Iter. 16: Coupled cluster CC3 energy : -199.0940825381871093
|
||
Iter. 17: Coupled cluster CC3 energy : -199.0940825401411871
|
||
|
||
CC3 energy converged to within 0.10D-07 is -199.094082540141
|
||
Final 2-norm of the CC vector function: 1.68285645D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.6433114619
|
||
|
||
Total RSTAR energy: -199.0789852395
|
||
|
||
Total CC3 energy: -199.0940825401
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
Gamma-intermediate calculated
|
||
BF-intermediate calculated
|
||
C-intermediate calculated
|
||
D-intermediate calculated
|
||
|
||
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating triplet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
Triplet D and CD intermediate calculated
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+--------------------------+
|
||
! CC3 Excitation Energies !
|
||
+--------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1541
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.681911
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1656701706 4.5081146653
|
||
2 0.1710064319 4.6533217216
|
||
3 0.5802660574 15.7898426320
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.928412369504684
|
||
@@ 1 2 -198.923076108210779
|
||
@@ 1 3 -198.513816482738150
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5081 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0304 %
|
||
|
||
Double Excitation Contribution : 99.9696 %
|
||
|
||
||T1||/||T2|| : 0.0174
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | -0.006650 |
|
||
| 3 3 | 1 1 | 13 | | 0.006650 |
|
||
| 6 6 | 1 1 | 21 | | 0.009192 |
|
||
| 6 6 | 2 1 | 22 | | 0.004204 |
|
||
| 7 7 | 1 1 | 23 | | -0.009192 |
|
||
| 7 7 | 2 1 | 24 | | -0.004204 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.583455 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.583455 |
|
||
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.387542 |
|
||
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.387542 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
Printed all single excitations greater than 0.003485
|
||
|
||
Printed all double excitations greater than 0.199970
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6533 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0662 %
|
||
|
||
Double Excitation Contribution : 99.9338 %
|
||
|
||
||T1||/||T2|| : 0.0257
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | 0.006993 |
|
||
| 3 3 | 1 1 | 13 | | 0.006993 |
|
||
| 5 5 | 1 1 | 15 | | 0.018351 |
|
||
| 6 6 | 1 1 | 21 | | -0.009295 |
|
||
| 7 7 | 1 1 | 23 | | -0.009295 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.569817 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.569817 |
|
||
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | 0.406549 |
|
||
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.406549 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9902
|
||
|
||
Printed all single excitations greater than 0.005144
|
||
|
||
Printed all double excitations greater than 0.199934
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7898 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.2447 %
|
||
|
||
Double Excitation Contribution : 90.7553 %
|
||
|
||
||T1||/||T2|| : 0.3192
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 7 | | -0.115413 |
|
||
| 5 5 | 1 1 | 15 | | -0.276926 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.224673 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.224673 |
|
||
| 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | -0.717756 |
|
||
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | 0.347133 |
|
||
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.347133 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9732
|
||
|
||
Printed all single excitations greater than 0.060810
|
||
|
||
Printed all double excitations greater than 0.190531
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.580266
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.167868 4.567912
|
||
2 0.173124 4.710954
|
||
3 0.583548 15.879151
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.583548
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.167798 4.566005
|
||
2 0.173057 4.709129
|
||
3 0.583449 15.876459
|
||
|
||
Converged root to diff. 0.000099 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -198.510633402265995
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5660 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0306 %
|
||
|
||
Double Excitation Contribution : 99.9694 %
|
||
|
||
||T1||/||T2|| : 0.0175
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | -0.006684 |
|
||
| 3 3 | 1 1 | 13 | | 0.006684 |
|
||
| 6 6 | 1 1 | 21 | | 0.009225 |
|
||
| 6 6 | 2 1 | 22 | | 0.004198 |
|
||
| 7 7 | 1 1 | 23 | | -0.009225 |
|
||
| 7 7 | 2 1 | 24 | | -0.004198 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.582793 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.582793 |
|
||
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.388525 |
|
||
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.388525 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
Printed all single excitations greater than 0.003497
|
||
|
||
Printed all double excitations greater than 0.199969
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7091 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0663 %
|
||
|
||
Double Excitation Contribution : 99.9337 %
|
||
|
||
||T1||/||T2|| : 0.0258
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | 0.007027 |
|
||
| 3 3 | 1 1 | 13 | | 0.007027 |
|
||
| 5 5 | 1 1 | 15 | | 0.018348 |
|
||
| 6 6 | 1 1 | 21 | | -0.009324 |
|
||
| 7 7 | 1 1 | 23 | | -0.009324 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.569422 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.569422 |
|
||
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | 0.407104 |
|
||
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.407104 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9902
|
||
|
||
Printed all single excitations greater than 0.005152
|
||
|
||
Printed all double excitations greater than 0.199934
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8765 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.4606 %
|
||
|
||
Double Excitation Contribution : 90.5394 %
|
||
|
||
||T1||/||T2|| : 0.3233
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 7 | | -0.117174 |
|
||
| 5 5 | 1 1 | 15 | | -0.280020 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.220019 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.220019 |
|
||
| 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | -0.725805 |
|
||
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | 0.340134 |
|
||
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.340134 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9732
|
||
|
||
Printed all single excitations greater than 0.061516
|
||
|
||
Printed all double excitations greater than 0.190304
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.173057
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.175796 4.783665
|
||
2 0.180799 4.919796
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.180799
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.175657 4.779862
|
||
2 0.180664 4.916109
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.180664
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.175659 4.779928
|
||
2 0.180666 4.916173
|
||
|
||
Converged root to diff. -0.000002 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -198.913416489413407
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7799 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0313 %
|
||
|
||
Double Excitation Contribution : 99.9687 %
|
||
|
||
||T1||/||T2|| : 0.0177
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | -0.006808 |
|
||
| 3 3 | 1 1 | 13 | | 0.006808 |
|
||
| 6 6 | 1 1 | 21 | | 0.009339 |
|
||
| 6 6 | 2 1 | 22 | | 0.004181 |
|
||
| 7 7 | 1 1 | 23 | | -0.009339 |
|
||
| 7 7 | 2 1 | 24 | | -0.004181 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.580598 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.580598 |
|
||
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.391764 |
|
||
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.391764 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
Printed all single excitations greater than 0.003539
|
||
|
||
Printed all double excitations greater than 0.199969
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9162 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0672 %
|
||
|
||
Double Excitation Contribution : 99.9328 %
|
||
|
||
||T1||/||T2|| : 0.0259
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | 0.007143 |
|
||
| 3 3 | 1 1 | 13 | | 0.007143 |
|
||
| 5 5 | 1 1 | 15 | | 0.018378 |
|
||
| 6 6 | 1 1 | 21 | | -0.009423 |
|
||
| 7 7 | 1 1 | 23 | | -0.009423 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.568104 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.568104 |
|
||
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | 0.408945 |
|
||
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.408945 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9902
|
||
|
||
Printed all single excitations greater than 0.005183
|
||
|
||
Printed all double excitations greater than 0.199933
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.175659
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.175749 4.782364
|
||
|
||
Converged root to diff. -0.000090 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -198.918333874072545
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7824 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0313 %
|
||
|
||
Double Excitation Contribution : 99.9687 %
|
||
|
||
||T1||/||T2|| : 0.0177
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | -0.006808 |
|
||
| 3 3 | 1 1 | 13 | | 0.006808 |
|
||
| 6 6 | 1 1 | 21 | | 0.009339 |
|
||
| 6 6 | 2 1 | 22 | | 0.004181 |
|
||
| 7 7 | 1 1 | 23 | | -0.009339 |
|
||
| 7 7 | 2 1 | 24 | | -0.004181 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.580598 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.580598 |
|
||
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.391764 |
|
||
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.391764 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
Printed all single excitations greater than 0.003539
|
||
|
||
Printed all double excitations greater than 0.199969
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3058
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.412887
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8466010580 23.0371866621
|
||
2 1.3023933352 35.4399254354
|
||
3 1.3327831867 36.2668753624
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.247481482130752
|
||
@@ 1 2 -197.791689204985232
|
||
@@ 1 3 -197.761299353422061
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0372 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9554 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1152 % / 2.9294 %
|
||
|
||
||T1||/||T2|| : 5.6432
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 15 | | 0.978152 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.141494 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9883
|
||
|
||
|
||
Printed all single excitations greater than 0.196932
|
||
|
||
|
||
Printed all double excitations greater than 0.034897
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.4399 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 42.0584 %
|
||
|
||
Double Excitation Contribution (+/-): 1.1585 % / 56.7831 %
|
||
|
||
||T1||/||T2|| : 0.8520
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 1 | 2 | | -0.153168 |
|
||
| 2 2 | 1 1 | 11 | | 0.295119 |
|
||
| 3 3 | 1 1 | 13 | | 0.295119 |
|
||
| 5 5 | 1 1 | 15 | | 0.362796 |
|
||
| 6 6 | 1 1 | 21 | | 0.183811 |
|
||
| 7 7 | 1 1 | 23 | | 0.183811 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | -0.722469 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9585
|
||
|
||
|
||
Printed all single excitations greater than 0.129705
|
||
|
||
|
||
Printed all double excitations greater than 0.152239
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.2669 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8657 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3555 % / 5.7789 %
|
||
|
||
||T1||/||T2|| : 3.9117
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | 0.578586 |
|
||
| 3 3 | 1 1 | 13 | | 0.578586 |
|
||
| 6 6 | 1 1 | 21 | | 0.329445 |
|
||
| 7 7 | 1 1 | 23 | | 0.329445 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.209019 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9645
|
||
|
||
|
||
Printed all single excitations greater than 0.193769
|
||
|
||
|
||
Printed all double excitations greater than 0.049535
|
||
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= 1.332783
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.846846 23.043840
|
||
2 1.304406 35.494704
|
||
3 1.333240 36.279309
|
||
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= 1.333240
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.846845 23.043820
|
||
2 1.304396 35.494424
|
||
3 1.333238 36.279264
|
||
|
||
Converged root to diff. 0.000002 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -197.760844066420958
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0438 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9718 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1152 % / 2.9130 %
|
||
|
||
||T1||/||T2|| : 5.6589
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 15 | | 0.978230 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.140994 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9883
|
||
|
||
|
||
Printed all single excitations greater than 0.196949
|
||
|
||
|
||
Printed all double excitations greater than 0.034803
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.4944 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 43.8437 %
|
||
|
||
Double Excitation Contribution (+/-): 1.1191 % / 55.0372 %
|
||
|
||
||T1||/||T2|| : 0.8836
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 1 | 2 | | -0.152084 |
|
||
| 2 2 | 1 1 | 11 | | 0.309828 |
|
||
| 3 3 | 1 1 | 13 | | 0.309828 |
|
||
| 5 5 | 1 1 | 15 | | 0.355084 |
|
||
| 6 6 | 1 1 | 21 | | 0.192088 |
|
||
| 7 7 | 1 1 | 23 | | 0.192088 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | -0.710174 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9588
|
||
|
||
|
||
Printed all single excitations greater than 0.132429
|
||
|
||
|
||
Printed all double excitations greater than 0.149875
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.2793 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2553 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3688 % / 6.3759 %
|
||
|
||
||T1||/||T2|| : 3.7184
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | 0.575800 |
|
||
| 3 3 | 1 1 | 13 | | 0.575800 |
|
||
| 6 6 | 1 1 | 21 | | 0.327598 |
|
||
| 7 7 | 1 1 | 23 | | 0.327598 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.223779 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9632
|
||
|
||
|
||
Printed all single excitations greater than 0.193138
|
||
|
||
|
||
Printed all double excitations greater than 0.051941
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.304396
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.846930 23.046130
|
||
2 1.305087 35.513222
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.305087
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.846929 23.046102
|
||
2 1.305074 35.512871
|
||
|
||
Converged root to diff. 0.000013 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -197.789008496816678
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0461 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9774 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1152 % / 2.9075 %
|
||
|
||
||T1||/||T2|| : 5.6642
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 15 | | 0.978257 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.140819 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9883
|
||
|
||
|
||
Printed all single excitations greater than 0.196954
|
||
|
||
|
||
Printed all double excitations greater than 0.034772
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.5129 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 44.5315 %
|
||
|
||
Double Excitation Contribution (+/-): 1.1038 % / 54.3647 %
|
||
|
||
||T1||/||T2|| : 0.8960
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 1 | 2 | | -0.151627 |
|
||
| 2 2 | 1 1 | 11 | | 0.315301 |
|
||
| 3 3 | 1 1 | 13 | | 0.315301 |
|
||
| 5 5 | 1 1 | 15 | | 0.352099 |
|
||
| 6 6 | 1 1 | 21 | | 0.195206 |
|
||
| 7 7 | 1 1 | 23 | | 0.195206 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | -0.705372 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9589
|
||
|
||
|
||
Printed all single excitations greater than 0.133464
|
||
|
||
|
||
Printed all double excitations greater than 0.148954
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.846929
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.848165 23.079741
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.848165
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.848164 23.079718
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -198.245918468259674
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0797 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0565 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1151 % / 2.8284 %
|
||
|
||
||T1||/||T2|| : 5.7422
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 15 | | 0.978633 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.138381 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9884
|
||
|
||
|
||
Printed all single excitations greater than 0.197034
|
||
|
||
|
||
Printed all double excitations greater than 0.034313
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.144821
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0792365639 2.1561365826
|
||
2 0.5704334720 15.5222843738
|
||
3 1.0269966904 27.9460015251
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -199.014845976285443
|
||
@@ 2 2 -198.523649068104902
|
||
@@ 2 3 -198.067085849730546
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.1561 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 81.4172 %
|
||
|
||
Double Excitation Contribution : 18.5828 %
|
||
|
||
||T1||/||T2|| : 2.0932
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.899866 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.410164 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
Printed all single excitations greater than 0.180463
|
||
|
||
Printed all double excitations greater than 0.086216
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5223 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.5658 %
|
||
|
||
Double Excitation Contribution : 84.4342 %
|
||
|
||
||T1||/||T2|| : 0.4294
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 6 | | 0.090184 |
|
||
| 5 6 | 1 1 | 13 | | -0.381985 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.892908 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9754
|
||
|
||
Printed all single excitations greater than 0.078907
|
||
|
||
Printed all double excitations greater than 0.183776
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.9460 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5749 %
|
||
|
||
Double Excitation Contribution : 99.4251 %
|
||
|
||
||T1||/||T2|| : 0.0760
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 5 | | 0.020956 |
|
||
| 1 2 | 2 1 | 6 | | 0.046537 |
|
||
| 5 6 | 1 1 | 13 | | -0.039570 |
|
||
| 5 6 | 3 1 | 15 | | -0.031332 |
|
||
| 5 6 | 5 1 | 17 | | 0.017337 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.789878 |
|
||
| 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.587959 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9874
|
||
|
||
Printed all single excitations greater than 0.015165
|
||
|
||
Printed all double excitations greater than 0.199424
|
||
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= 1.026997
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.079749 2.170078
|
||
2 0.574288 15.627163
|
||
3 1.029848 28.023598
|
||
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= 1.029848
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.079737 2.169756
|
||
2 0.574198 15.624730
|
||
3 1.029782 28.021784
|
||
|
||
Converged root to diff. 0.000067 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -198.064300883957429
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.1698 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 81.6127 %
|
||
|
||
Double Excitation Contribution : 18.3873 %
|
||
|
||
||T1||/||T2|| : 2.1068
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.900949 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.407824 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
Printed all single excitations greater than 0.180680
|
||
|
||
Printed all double excitations greater than 0.085761
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6247 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.5008 %
|
||
|
||
Double Excitation Contribution : 84.4992 %
|
||
|
||
||T1||/||T2|| : 0.4283
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 6 | | 0.090570 |
|
||
| 5 6 | 1 1 | 13 | | -0.380977 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.892930 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
Printed all single excitations greater than 0.078742
|
||
|
||
Printed all double excitations greater than 0.183847
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.0218 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5803 %
|
||
|
||
Double Excitation Contribution : 99.4197 %
|
||
|
||
||T1||/||T2|| : 0.0764
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 5 | | 0.021008 |
|
||
| 1 2 | 2 1 | 6 | | 0.046823 |
|
||
| 5 6 | 1 1 | 13 | | -0.039822 |
|
||
| 5 6 | 3 1 | 15 | | -0.031407 |
|
||
| 5 6 | 5 1 | 17 | | 0.017376 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.789275 |
|
||
| 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.588593 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9874
|
||
|
||
Printed all single excitations greater than 0.015236
|
||
|
||
Printed all double excitations greater than 0.199419
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.574198
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.081518 2.218225
|
||
2 0.586774 15.966929
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.586774
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.081472 2.216960
|
||
2 0.586471 15.958693
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.586471
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.081473 2.216989
|
||
2 0.586479 15.958899
|
||
|
||
Converged root to diff. -0.000008 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -198.507603787110611
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.2170 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 82.2395 %
|
||
|
||
Double Excitation Contribution : 17.7605 %
|
||
|
||
||T1||/||T2|| : 2.1519
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.904412 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.400226 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
Printed all single excitations greater than 0.181372
|
||
|
||
Printed all double excitations greater than 0.084286
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9589 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.2646 %
|
||
|
||
Double Excitation Contribution : 84.7354 %
|
||
|
||
||T1||/||T2|| : 0.4244
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 6 | | 0.091835 |
|
||
| 5 6 | 1 1 | 13 | | -0.377344 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.893200 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9740
|
||
|
||
Printed all single excitations greater than 0.078140
|
||
|
||
Printed all double excitations greater than 0.184104
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.081473
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.083139 2.262320
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.083139
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.083134 2.262188
|
||
|
||
Converged root to diff. 0.000005 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -199.010948672028036
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.2622 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 82.7815 %
|
||
|
||
Double Excitation Contribution : 17.2185 %
|
||
|
||
||T1||/||T2|| : 2.1926
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.907396 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.393537 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9891
|
||
|
||
Printed all single excitations greater than 0.181969
|
||
|
||
Printed all double excitations greater than 0.082990
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.106128
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0522795885 1.4225999692
|
||
2 0.4921822532 13.3929603940
|
||
3 0.9842953930 26.7840401147
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -199.041802951634594
|
||
@@ 2 2 -198.601900286909967
|
||
@@ 2 3 -198.109787147153042
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.4226 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2257 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1122 % / 3.6621 %
|
||
|
||
||T1||/||T2|| : 5.0493
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.977084 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.176572 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9929
|
||
|
||
|
||
Printed all single excitations greater than 0.196189
|
||
|
||
|
||
Printed all double excitations greater than 0.038855
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3930 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 30.6668 %
|
||
|
||
Double Excitation Contribution (+/-): 1.2413 % / 68.0919 %
|
||
|
||
||T1||/||T2|| : 0.6651
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 6 | | -0.161456 |
|
||
| 5 6 | 1 1 | 13 | | 0.525822 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.806942 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
|
||
Printed all single excitations greater than 0.110755
|
||
|
||
|
||
Printed all double excitations greater than 0.166533
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.7840 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.6011 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3972 % / 98.0017 %
|
||
|
||
||T1||/||T2|| : 0.1276
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 5 | | -0.032791 |
|
||
| 1 2 | 2 1 | 6 | | -0.065590 |
|
||
| 5 6 | 1 1 | 13 | | 0.062634 |
|
||
| 5 6 | 3 1 | 15 | | 0.066219 |
|
||
| 5 6 | 5 1 | 17 | | -0.038510 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.882975 |
|
||
| 5 5 2 1 | 2 6 1 1 | 6 6 | (-) 766 | -0.424921 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
|
||
Printed all single excitations greater than 0.025307
|
||
|
||
|
||
Printed all double excitations greater than 0.198392
|
||
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= 0.984295
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.052647 1.432609
|
||
2 0.496337 13.506011
|
||
3 0.987549 26.872575
|
||
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= 0.987549
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.052639 1.432385
|
||
2 0.496229 13.503076
|
||
3 0.987464 26.870276
|
||
|
||
Converged root to diff. 0.000085 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -198.106618049704565
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.4324 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2713 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1123 % / 3.6164 %
|
||
|
||
||T1||/||T2|| : 5.0812
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.977315 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.175330 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9929
|
||
|
||
|
||
Printed all single excitations greater than 0.196236
|
||
|
||
|
||
Printed all double excitations greater than 0.038620
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5031 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 30.6188 %
|
||
|
||
Double Excitation Contribution (+/-): 1.2473 % / 68.1339 %
|
||
|
||
||T1||/||T2|| : 0.6643
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 6 | | -0.162400 |
|
||
| 5 6 | 1 1 | 13 | | 0.524934 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.806880 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
|
||
Printed all single excitations greater than 0.110668
|
||
|
||
|
||
Printed all double excitations greater than 0.166591
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8703 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.6173 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3986 % / 97.9842 %
|
||
|
||
||T1||/||T2|| : 0.1282
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 5 | | -0.032817 |
|
||
| 1 2 | 2 1 | 6 | | -0.066406 |
|
||
| 5 6 | 1 1 | 13 | | 0.063026 |
|
||
| 5 6 | 3 1 | 15 | | 0.066335 |
|
||
| 5 6 | 5 1 | 17 | | -0.038560 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.881223 |
|
||
| 5 5 2 1 | 2 6 1 1 | 6 6 | (-) 766 | -0.428167 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
|
||
Printed all single excitations greater than 0.025434
|
||
|
||
|
||
Printed all double excitations greater than 0.198376
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.496229
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.053980 1.468871
|
||
2 0.510249 13.884591
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.510249
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.053947 1.467985
|
||
2 0.509899 13.875069
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.509899
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.053948 1.467999
|
||
2 0.509908 13.875298
|
||
|
||
Converged root to diff. -0.000008 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -198.584174712896413
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.4680 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4206 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1125 % / 3.4669 %
|
||
|
||
||T1||/||T2|| : 5.1901
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.978073 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.171198 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9929
|
||
|
||
|
||
Printed all single excitations greater than 0.196388
|
||
|
||
|
||
Printed all double excitations greater than 0.037839
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8753 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 30.3815 %
|
||
|
||
Double Excitation Contribution (+/-): 1.2667 % / 68.3517 %
|
||
|
||
||T1||/||T2|| : 0.6606
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 6 | | -0.165614 |
|
||
| 5 6 | 1 1 | 13 | | 0.521187 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.807181 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
|
||
Printed all single excitations greater than 0.110239
|
||
|
||
|
||
Printed all double excitations greater than 0.166875
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.053948
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.055017 1.497081
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.055017
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.055017 1.497076
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -199.039066009226218
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.4971 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5277 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1127 % / 3.3596 %
|
||
|
||
||T1||/||T2|| : 5.2725
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.978617 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.168169 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9930
|
||
|
||
|
||
Printed all single excitations greater than 0.196497
|
||
|
||
|
||
Printed all double excitations greater than 0.037268
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.144821
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0792365639 2.1561365826
|
||
2 0.5704334720 15.5222843738
|
||
3 1.0269966904 27.9460015251
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -199.014845976285443
|
||
@@ 3 2 -198.523649068104902
|
||
@@ 3 3 -198.067085849730546
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.1561 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 81.4172 %
|
||
|
||
Double Excitation Contribution : 18.5828 %
|
||
|
||
||T1||/||T2|| : 2.0932
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.899866 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.410164 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
Printed all single excitations greater than 0.180463
|
||
|
||
Printed all double excitations greater than 0.086216
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5223 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.5658 %
|
||
|
||
Double Excitation Contribution : 84.4342 %
|
||
|
||
||T1||/||T2|| : 0.4294
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 7 | | 0.090184 |
|
||
| 5 7 | 1 1 | 14 | | -0.381985 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.892908 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9754
|
||
|
||
Printed all single excitations greater than 0.078907
|
||
|
||
Printed all double excitations greater than 0.183776
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.9460 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5749 %
|
||
|
||
Double Excitation Contribution : 99.4251 %
|
||
|
||
||T1||/||T2|| : 0.0760
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 6 | | 0.020956 |
|
||
| 1 3 | 2 1 | 7 | | 0.046537 |
|
||
| 5 7 | 1 1 | 14 | | -0.039570 |
|
||
| 5 7 | 3 1 | 16 | | -0.031332 |
|
||
| 5 7 | 5 1 | 18 | | 0.017337 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.789878 |
|
||
| 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.587959 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9874
|
||
|
||
Printed all single excitations greater than 0.015165
|
||
|
||
Printed all double excitations greater than 0.199424
|
||
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= 1.026997
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.079749 2.170078
|
||
2 0.574288 15.627163
|
||
3 1.029848 28.023598
|
||
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= 1.029848
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.079737 2.169756
|
||
2 0.574198 15.624730
|
||
3 1.029782 28.021784
|
||
|
||
Converged root to diff. 0.000067 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -198.064300883957401
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.1698 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 81.6127 %
|
||
|
||
Double Excitation Contribution : 18.3873 %
|
||
|
||
||T1||/||T2|| : 2.1068
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.900949 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.407824 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
Printed all single excitations greater than 0.180680
|
||
|
||
Printed all double excitations greater than 0.085761
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6247 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.5008 %
|
||
|
||
Double Excitation Contribution : 84.4992 %
|
||
|
||
||T1||/||T2|| : 0.4283
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 7 | | 0.090570 |
|
||
| 5 7 | 1 1 | 14 | | -0.380977 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.892930 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
Printed all single excitations greater than 0.078742
|
||
|
||
Printed all double excitations greater than 0.183847
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.0218 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5803 %
|
||
|
||
Double Excitation Contribution : 99.4197 %
|
||
|
||
||T1||/||T2|| : 0.0764
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 6 | | 0.021008 |
|
||
| 1 3 | 2 1 | 7 | | 0.046823 |
|
||
| 5 7 | 1 1 | 14 | | -0.039822 |
|
||
| 5 7 | 3 1 | 16 | | -0.031407 |
|
||
| 5 7 | 5 1 | 18 | | 0.017376 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.789275 |
|
||
| 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.588593 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9874
|
||
|
||
Printed all single excitations greater than 0.015236
|
||
|
||
Printed all double excitations greater than 0.199419
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.574198
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.081518 2.218225
|
||
2 0.586774 15.966929
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.586774
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.081472 2.216960
|
||
2 0.586471 15.958693
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.586471
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.081473 2.216989
|
||
2 0.586479 15.958899
|
||
|
||
Converged root to diff. -0.000008 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -198.507603787110611
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.2170 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 82.2395 %
|
||
|
||
Double Excitation Contribution : 17.7605 %
|
||
|
||
||T1||/||T2|| : 2.1519
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.904412 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.400226 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
Printed all single excitations greater than 0.181372
|
||
|
||
Printed all double excitations greater than 0.084286
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9589 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.2646 %
|
||
|
||
Double Excitation Contribution : 84.7354 %
|
||
|
||
||T1||/||T2|| : 0.4244
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 7 | | 0.091835 |
|
||
| 5 7 | 1 1 | 14 | | -0.377344 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.893200 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9740
|
||
|
||
Printed all single excitations greater than 0.078140
|
||
|
||
Printed all double excitations greater than 0.184104
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.081473
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.083139 2.262320
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.083139
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.083134 2.262188
|
||
|
||
Converged root to diff. 0.000005 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -199.010948672028036
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.2622 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 82.7815 %
|
||
|
||
Double Excitation Contribution : 17.2185 %
|
||
|
||
||T1||/||T2|| : 2.1926
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.907396 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.393537 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9891
|
||
|
||
Printed all single excitations greater than 0.181969
|
||
|
||
Printed all double excitations greater than 0.082990
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.106128
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0522795885 1.4225999692
|
||
2 0.4921822532 13.3929603940
|
||
3 0.9842953930 26.7840401147
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -199.041802951634565
|
||
@@ 3 2 -198.601900286909967
|
||
@@ 3 3 -198.109787147153042
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.4226 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2257 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1122 % / 3.6621 %
|
||
|
||
||T1||/||T2|| : 5.0493
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.977084 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.176572 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9929
|
||
|
||
|
||
Printed all single excitations greater than 0.196189
|
||
|
||
|
||
Printed all double excitations greater than 0.038855
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3930 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 30.6668 %
|
||
|
||
Double Excitation Contribution (+/-): 1.2413 % / 68.0919 %
|
||
|
||
||T1||/||T2|| : 0.6651
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 7 | | -0.161456 |
|
||
| 5 7 | 1 1 | 14 | | 0.525822 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.806942 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
|
||
Printed all single excitations greater than 0.110755
|
||
|
||
|
||
Printed all double excitations greater than 0.166533
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.7840 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.6011 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3972 % / 98.0017 %
|
||
|
||
||T1||/||T2|| : 0.1276
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 6 | | -0.032791 |
|
||
| 1 3 | 2 1 | 7 | | -0.065590 |
|
||
| 5 7 | 1 1 | 14 | | 0.062634 |
|
||
| 5 7 | 3 1 | 16 | | 0.066219 |
|
||
| 5 7 | 5 1 | 18 | | -0.038510 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.882975 |
|
||
| 3 5 5 1 | 1 1 1 2 | 12 7 | (-) 791 | -0.424921 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
|
||
Printed all single excitations greater than 0.025307
|
||
|
||
|
||
Printed all double excitations greater than 0.198392
|
||
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= 0.984295
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.052647 1.432609
|
||
2 0.496337 13.506011
|
||
3 0.987549 26.872575
|
||
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= 0.987549
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.052639 1.432385
|
||
2 0.496229 13.503076
|
||
3 0.987464 26.870276
|
||
|
||
Converged root to diff. 0.000085 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -198.106618049704565
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.4324 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2713 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1123 % / 3.6164 %
|
||
|
||
||T1||/||T2|| : 5.0812
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.977315 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.175330 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9929
|
||
|
||
|
||
Printed all single excitations greater than 0.196236
|
||
|
||
|
||
Printed all double excitations greater than 0.038620
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5031 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 30.6188 %
|
||
|
||
Double Excitation Contribution (+/-): 1.2473 % / 68.1339 %
|
||
|
||
||T1||/||T2|| : 0.6643
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 7 | | -0.162400 |
|
||
| 5 7 | 1 1 | 14 | | 0.524934 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.806880 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
|
||
Printed all single excitations greater than 0.110668
|
||
|
||
|
||
Printed all double excitations greater than 0.166591
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8703 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.6173 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3986 % / 97.9842 %
|
||
|
||
||T1||/||T2|| : 0.1282
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 6 | | -0.032817 |
|
||
| 1 3 | 2 1 | 7 | | -0.066406 |
|
||
| 5 7 | 1 1 | 14 | | 0.063026 |
|
||
| 5 7 | 3 1 | 16 | | 0.066335 |
|
||
| 5 7 | 5 1 | 18 | | -0.038560 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.881223 |
|
||
| 3 5 5 1 | 1 1 1 2 | 12 7 | (-) 791 | -0.428167 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
|
||
Printed all single excitations greater than 0.025434
|
||
|
||
|
||
Printed all double excitations greater than 0.198376
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.496229
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.053980 1.468871
|
||
2 0.510249 13.884591
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.510249
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.053947 1.467985
|
||
2 0.509899 13.875069
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.509899
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.053948 1.467999
|
||
2 0.509908 13.875298
|
||
|
||
Converged root to diff. -0.000008 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -198.584174712896413
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.4680 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4206 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1125 % / 3.4669 %
|
||
|
||
||T1||/||T2|| : 5.1901
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.978073 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.171198 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9929
|
||
|
||
|
||
Printed all single excitations greater than 0.196388
|
||
|
||
|
||
Printed all double excitations greater than 0.037839
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8753 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 30.3815 %
|
||
|
||
Double Excitation Contribution (+/-): 1.2667 % / 68.3517 %
|
||
|
||
||T1||/||T2|| : 0.6606
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 7 | | -0.165614 |
|
||
| 5 7 | 1 1 | 14 | | 0.521187 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.807181 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
|
||
Printed all single excitations greater than 0.110239
|
||
|
||
|
||
Printed all double excitations greater than 0.166875
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.053948
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.055017 1.497081
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.055017
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.055017 1.497076
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -199.039066009226218
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.4971 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5277 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1127 % / 3.3596 %
|
||
|
||
||T1||/||T2|| : 5.2725
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.978617 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.168169 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9930
|
||
|
||
|
||
Printed all single excitations greater than 0.196497
|
||
|
||
|
||
Printed all double excitations greater than 0.037268
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1272
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.465549
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1445771750 3.9341450570
|
||
2 0.5203005397 14.1580978901
|
||
3 1.4577637223 39.6677687341
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.949505365136844
|
||
@@ 4 2 -198.573782000453917
|
||
@@ 4 3 -197.636318817869295
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9341 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0142 %
|
||
|
||
Double Excitation Contribution : 99.9858 %
|
||
|
||
||T1||/||T2|| : 0.0119
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.004463 |
|
||
| 3 2 | 1 1 | 3 | | -0.004463 |
|
||
| 6 7 | 1 1 | 10 | | 0.006292 |
|
||
| 6 7 | 2 1 | 11 | | 0.003032 |
|
||
| 7 6 | 1 1 | 8 | | 0.006292 |
|
||
| 7 6 | 2 1 | 9 | | 0.003032 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.840394 |
|
||
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | -0.532360 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9949
|
||
|
||
Printed all single excitations greater than 0.002387
|
||
|
||
Printed all double excitations greater than 0.199986
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1581 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0266 %
|
||
|
||
Double Excitation Contribution : 99.9734 %
|
||
|
||
||T1||/||T2|| : 0.0163
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.009065 |
|
||
| 2 3 | 2 1 | 6 | | 0.003637 |
|
||
| 3 2 | 1 1 | 3 | | 0.009065 |
|
||
| 3 2 | 2 1 | 4 | | 0.003637 |
|
||
| 6 7 | 1 1 | 10 | | 0.005677 |
|
||
| 7 6 | 1 1 | 8 | | 0.005677 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.527423 |
|
||
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.835332 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9880
|
||
|
||
Printed all single excitations greater than 0.003263
|
||
|
||
Printed all double excitations greater than 0.199973
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.6678 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.1319 %
|
||
|
||
Double Excitation Contribution : 8.8681 %
|
||
|
||
||T1||/||T2|| : 3.2057
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.648686 |
|
||
| 3 2 | 1 1 | 3 | | -0.648686 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | -0.094723 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | 0.094723 |
|
||
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | -0.161209 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | 0.161209 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9547
|
||
|
||
Printed all single excitations greater than 0.190926
|
||
|
||
Printed all double excitations greater than 0.059559
|
||
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= 1.457764
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.144834 3.941142
|
||
2 0.521087 14.179507
|
||
3 1.457784 39.668330
|
||
|
||
Converged root to diff. -0.000021 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -197.636298205204014
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9411 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0143 %
|
||
|
||
Double Excitation Contribution : 99.9857 %
|
||
|
||
||T1||/||T2|| : 0.0119
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.004465 |
|
||
| 3 2 | 1 1 | 3 | | -0.004465 |
|
||
| 6 7 | 1 1 | 10 | | 0.006296 |
|
||
| 6 7 | 2 1 | 11 | | 0.003031 |
|
||
| 7 6 | 1 1 | 8 | | 0.006296 |
|
||
| 7 6 | 2 1 | 9 | | 0.003031 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.840217 |
|
||
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | -0.532639 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9949
|
||
|
||
Printed all single excitations greater than 0.002388
|
||
|
||
Printed all double excitations greater than 0.199986
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1795 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0267 %
|
||
|
||
Double Excitation Contribution : 99.9733 %
|
||
|
||
||T1||/||T2|| : 0.0164
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.009087 |
|
||
| 2 3 | 2 1 | 6 | | 0.003638 |
|
||
| 3 2 | 1 1 | 3 | | 0.009087 |
|
||
| 3 2 | 2 1 | 4 | | 0.003638 |
|
||
| 6 7 | 1 1 | 10 | | 0.005695 |
|
||
| 7 6 | 1 1 | 8 | | 0.005695 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.527669 |
|
||
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.835124 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9880
|
||
|
||
Printed all single excitations greater than 0.003271
|
||
|
||
Printed all double excitations greater than 0.199973
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.6683 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.1415 %
|
||
|
||
Double Excitation Contribution : 8.8585 %
|
||
|
||
||T1||/||T2|| : 3.2076
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.648734 |
|
||
| 3 2 | 1 1 | 3 | | -0.648734 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | -0.094707 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | 0.094707 |
|
||
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | -0.161082 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | 0.161082 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9547
|
||
|
||
Printed all single excitations greater than 0.190936
|
||
|
||
Printed all double excitations greater than 0.059527
|
||
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= 0.521087
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.169103 4.601520
|
||
2 0.588095 16.002889
|
||
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= 0.588095
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.167701 4.563384
|
||
2 0.584591 15.907535
|
||
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= 0.584591
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.167776 4.565406
|
||
2 0.584778 15.912618
|
||
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= 0.584778
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.167772 4.565299
|
||
2 0.584768 15.912345
|
||
|
||
Converged root to diff. 0.000010 for root 2 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -198.509314598119573
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5653 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0154 %
|
||
|
||
Double Excitation Contribution : 99.9846 %
|
||
|
||
||T1||/||T2|| : 0.0124
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.004749 |
|
||
| 3 2 | 1 1 | 3 | | -0.004749 |
|
||
| 6 7 | 1 1 | 10 | | 0.006551 |
|
||
| 6 7 | 2 1 | 11 | | 0.002981 |
|
||
| 7 6 | 1 1 | 8 | | 0.006551 |
|
||
| 7 6 | 2 1 | 9 | | 0.002981 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.827710 |
|
||
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | -0.551748 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9948
|
||
|
||
Printed all single excitations greater than 0.002484
|
||
|
||
Printed all double excitations greater than 0.199985
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9123 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0382 %
|
||
|
||
Double Excitation Contribution : 99.9618 %
|
||
|
||
||T1||/||T2|| : 0.0195
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.010912 |
|
||
| 3 2 | 1 1 | 3 | | 0.010912 |
|
||
| 6 7 | 1 1 | 10 | | 0.007221 |
|
||
| 7 6 | 1 1 | 8 | | 0.007221 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.543834 |
|
||
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.819945 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
Printed all single excitations greater than 0.003909
|
||
|
||
Printed all double excitations greater than 0.199962
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.167772
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.175891 4.786231
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.175891
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.175745 4.782258
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.175745
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.175747 4.782329
|
||
|
||
Converged root to diff. -0.000003 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -198.918335171118088
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7823 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0158 %
|
||
|
||
Double Excitation Contribution : 99.9842 %
|
||
|
||
||T1||/||T2|| : 0.0126
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.004833 |
|
||
| 3 2 | 1 1 | 3 | | -0.004833 |
|
||
| 6 7 | 1 1 | 10 | | 0.006633 |
|
||
| 6 7 | 2 1 | 11 | | 0.002969 |
|
||
| 7 6 | 1 1 | 8 | | 0.006633 |
|
||
| 7 6 | 2 1 | 9 | | 0.002969 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.824515 |
|
||
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | -0.556480 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9948
|
||
|
||
Printed all single excitations greater than 0.002513
|
||
|
||
Printed all double excitations greater than 0.199984
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2533
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.412887
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1360928749 3.7032755072
|
||
2 0.4354567094 11.8493798263
|
||
3 1.4037641948 38.1983668461
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.957989665238273
|
||
@@ 4 2 -198.658625830742466
|
||
@@ 4 3 -197.690318345297044
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7033 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0554 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0366 % / 99.9079 %
|
||
|
||
||T1||/||T2|| : 0.0236
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.007743 |
|
||
| 3 2 | 1 1 | 3 | | -0.007743 |
|
||
| 6 7 | 1 1 | 10 | | -0.013003 |
|
||
| 6 7 | 2 1 | 11 | | -0.006388 |
|
||
| 7 6 | 1 1 | 8 | | 0.013003 |
|
||
| 7 6 | 2 1 | 9 | | 0.006388 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.879810 |
|
||
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.462964 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9945
|
||
|
||
|
||
Printed all single excitations greater than 0.004709
|
||
|
||
|
||
Printed all double excitations greater than 0.199945
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8494 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0930 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0610 % / 99.8460 %
|
||
|
||
||T1||/||T2|| : 0.0305
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.017640 |
|
||
| 2 3 | 2 1 | 6 | | -0.007313 |
|
||
| 3 2 | 1 1 | 3 | | 0.017640 |
|
||
| 3 2 | 2 1 | 4 | | 0.007313 |
|
||
| 6 7 | 1 1 | 10 | | -0.009168 |
|
||
| 7 6 | 1 1 | 8 | | 0.009168 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.457499 |
|
||
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.875495 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9883
|
||
|
||
|
||
Printed all single excitations greater than 0.006100
|
||
|
||
|
||
Printed all double excitations greater than 0.199907
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.1984 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0386 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2424 % / 2.7190 %
|
||
|
||
||T1||/||T2|| : 5.7243
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.634132 |
|
||
| 3 2 | 1 1 | 3 | | 0.634132 |
|
||
| 6 7 | 1 1 | 10 | | 0.287983 |
|
||
| 7 6 | 1 1 | 8 | | 0.287983 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | -0.080607 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | 0.080607 |
|
||
| 8 6 2 1 | 1 1 1 2 | 5 3 | (-) 668 | -0.040085 |
|
||
| 7 5 1 2 | 1 2 2 1 | 3 6 | (-) 723 | 0.040085 |
|
||
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.062021 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.062021 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9970
|
||
|
||
|
||
Printed all single excitations greater than 0.197016
|
||
|
||
|
||
Printed all double excitations greater than 0.034418
|
||
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= 1.403764
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.136424 3.712282
|
||
2 0.436353 11.873758
|
||
3 1.403782 38.198838
|
||
|
||
Converged root to diff. -0.000017 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -197.690301036326360
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7123 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0555 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0366 % / 99.9079 %
|
||
|
||
||T1||/||T2|| : 0.0236
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.007754 |
|
||
| 3 2 | 1 1 | 3 | | -0.007754 |
|
||
| 6 7 | 1 1 | 10 | | -0.013013 |
|
||
| 6 7 | 2 1 | 11 | | -0.006385 |
|
||
| 7 6 | 1 1 | 8 | | 0.013013 |
|
||
| 7 6 | 2 1 | 9 | | 0.006385 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.879483 |
|
||
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.463582 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9945
|
||
|
||
|
||
Printed all single excitations greater than 0.004713
|
||
|
||
|
||
Printed all double excitations greater than 0.199944
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8738 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0935 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0610 % / 99.8455 %
|
||
|
||
||T1||/||T2|| : 0.0306
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.017683 |
|
||
| 2 3 | 2 1 | 6 | | -0.007315 |
|
||
| 3 2 | 1 1 | 3 | | 0.017683 |
|
||
| 3 2 | 2 1 | 4 | | 0.007315 |
|
||
| 6 7 | 1 1 | 10 | | -0.009211 |
|
||
| 7 6 | 1 1 | 8 | | 0.009211 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.458080 |
|
||
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.875131 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
|
||
Printed all single excitations greater than 0.006115
|
||
|
||
|
||
Printed all double excitations greater than 0.199906
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.1988 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0403 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2421 % / 2.7176 %
|
||
|
||
||T1||/||T2|| : 5.7260
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.634161 |
|
||
| 3 2 | 1 1 | 3 | | 0.634161 |
|
||
| 6 7 | 1 1 | 10 | | 0.287934 |
|
||
| 7 6 | 1 1 | 8 | | 0.287934 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | -0.080597 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | 0.080597 |
|
||
| 8 6 2 1 | 1 1 1 2 | 5 3 | (-) 668 | -0.040081 |
|
||
| 7 5 1 2 | 1 2 2 1 | 3 6 | (-) 723 | 0.040081 |
|
||
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.061985 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.061985 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9970
|
||
|
||
|
||
Printed all single excitations greater than 0.197018
|
||
|
||
|
||
Printed all double excitations greater than 0.034407
|
||
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= 0.436353
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.162985 4.435058
|
||
2 0.503795 13.708962
|
||
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= 0.503795
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.161530 4.395464
|
||
2 0.500356 13.615367
|
||
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= 0.500356
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.161606 4.397511
|
||
2 0.500534 13.620224
|
||
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= 0.500534
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.161602 4.397405
|
||
2 0.500525 13.619970
|
||
|
||
Converged root to diff. 0.000009 for root 2 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -198.593557819799713
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3974 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0603 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0354 % / 99.9043 %
|
||
|
||
||T1||/||T2|| : 0.0246
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.008379 |
|
||
| 3 2 | 1 1 | 3 | | -0.008379 |
|
||
| 6 7 | 1 1 | 10 | | -0.013553 |
|
||
| 6 7 | 2 1 | 11 | | -0.006232 |
|
||
| 7 6 | 1 1 | 8 | | 0.013553 |
|
||
| 7 6 | 2 1 | 9 | | 0.006232 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.859292 |
|
||
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.499823 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9944
|
||
|
||
|
||
Printed all single excitations greater than 0.004911
|
||
|
||
|
||
Printed all double excitations greater than 0.199940
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6200 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1341 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0619 % / 99.8040 %
|
||
|
||
||T1||/||T2|| : 0.0366
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.021050 |
|
||
| 2 3 | 2 1 | 6 | | -0.007426 |
|
||
| 3 2 | 1 1 | 3 | | 0.021050 |
|
||
| 3 2 | 2 1 | 4 | | 0.007426 |
|
||
| 6 7 | 1 1 | 10 | | -0.012375 |
|
||
| 7 6 | 1 1 | 8 | | 0.012375 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.491333 |
|
||
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.852109 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9843
|
||
|
||
|
||
Printed all single excitations greater than 0.007325
|
||
|
||
|
||
Printed all double excitations greater than 0.199866
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.161602
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.168496 4.585000
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.168496
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.168366 4.581463
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.168366
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.168368 4.581530
|
||
|
||
Converged root to diff. -0.000002 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -198.925714399405877
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5815 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0615 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0351 % / 99.9034 %
|
||
|
||
||T1||/||T2|| : 0.0248
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.008528 |
|
||
| 3 2 | 1 1 | 3 | | -0.008528 |
|
||
| 6 7 | 1 1 | 10 | | -0.013689 |
|
||
| 6 7 | 2 1 | 11 | | -0.006201 |
|
||
| 7 6 | 1 1 | 8 | | 0.013689 |
|
||
| 7 6 | 2 1 | 9 | | 0.006201 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.855186 |
|
||
| 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.506778 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9944
|
||
|
||
|
||
Printed all single excitations greater than 0.004960
|
||
|
||
|
||
Printed all double excitations greater than 0.199938
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1468
|
||
Converging for 3 roots.
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.799785
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4794205758 13.0456974865
|
||
2 0.5548442893 15.0980811342
|
||
3 0.6284143443 17.1000241650
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.614661964330992
|
||
@@ 5 2 -198.539238250793005
|
||
@@ 5 3 -198.465668195870819
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0457 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.1579 %
|
||
|
||
Double Excitation Contribution : 11.8421 %
|
||
|
||
||T1||/||T2|| : 2.7284
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.918195 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.085041 |
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.114328 |
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.202098 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.202098 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9721
|
||
|
||
Printed all single excitations greater than 0.187785
|
||
|
||
Printed all double excitations greater than 0.068825
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0981 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0355 %
|
||
|
||
Double Excitation Contribution : 99.9645 %
|
||
|
||
||T1||/||T2|| : 0.0188
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.009868 |
|
||
| 3 7 | 1 1 | 24 | | -0.009868 |
|
||
| 6 2 | 1 1 | 13 | | 0.007769 |
|
||
| 7 3 | 1 1 | 15 | | -0.007769 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.695972 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | -0.695972 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
Printed all single excitations greater than 0.003769
|
||
|
||
Printed all double excitations greater than 0.199964
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1000 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.8102 %
|
||
|
||
Double Excitation Contribution : 91.1898 %
|
||
|
||
||T1||/||T2|| : 0.3108
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 1 | 1 | | -0.135879 |
|
||
| 5 1 | 1 2 | 7 | | -0.260379 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.650225 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.650225 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9653
|
||
|
||
Printed all single excitations greater than 0.059364
|
||
|
||
Printed all double excitations greater than 0.190987
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.628414
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.482493 13.129302
|
||
2 0.565016 15.374872
|
||
3 0.637012 17.333982
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.637012
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.482350 13.125411
|
||
2 0.564532 15.361690
|
||
3 0.636602 17.322810
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.636602
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.482357 13.125589
|
||
2 0.564555 15.362325
|
||
3 0.636621 17.323347
|
||
|
||
Converged root to diff. -0.000020 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -198.457461241693409
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1256 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.6330 %
|
||
|
||
Double Excitation Contribution : 11.3670 %
|
||
|
||
||T1||/||T2|| : 2.7924
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.920288 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.086428 |
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.115929 |
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.195274 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.195274 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9716
|
||
|
||
Printed all single excitations greater than 0.188290
|
||
|
||
Printed all double excitations greater than 0.067430
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3623 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0374 %
|
||
|
||
Double Excitation Contribution : 99.9626 %
|
||
|
||
||T1||/||T2|| : 0.0194
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.010179 |
|
||
| 3 7 | 1 1 | 24 | | -0.010179 |
|
||
| 6 2 | 1 1 | 13 | | 0.007970 |
|
||
| 7 3 | 1 1 | 15 | | -0.007970 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.695530 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | -0.695530 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9838
|
||
|
||
Printed all single excitations greater than 0.003869
|
||
|
||
Printed all double excitations greater than 0.199963
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3233 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.2435 %
|
||
|
||
Double Excitation Contribution : 91.7565 %
|
||
|
||
||T1||/||T2|| : 0.2997
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 1 | 1 | | -0.138102 |
|
||
| 5 1 | 1 2 | 7 | | -0.248354 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.652056 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.652056 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9649
|
||
|
||
Printed all single excitations greater than 0.057423
|
||
|
||
Printed all double excitations greater than 0.191579
|
||
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= 0.564555
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.483536 13.157689
|
||
2 0.568535 15.470617
|
||
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= 0.568535
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.483473 13.155961
|
||
2 0.568319 15.464759
|
||
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= 0.568319
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.483476 13.156049
|
||
2 0.568331 15.465078
|
||
|
||
Converged root to diff. -0.000012 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -198.525751349916902
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1560 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.8129 %
|
||
|
||
Double Excitation Contribution : 11.1871 %
|
||
|
||
||T1||/||T2|| : 2.8176
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.921075 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.086942 |
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.116534 |
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.192625 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.192625 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9715
|
||
|
||
Printed all single excitations greater than 0.188481
|
||
|
||
Printed all double excitations greater than 0.066894
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4651 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0382 %
|
||
|
||
Double Excitation Contribution : 99.9618 %
|
||
|
||
||T1||/||T2|| : 0.0195
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.010304 |
|
||
| 3 7 | 1 1 | 24 | | -0.010304 |
|
||
| 6 2 | 1 1 | 13 | | 0.008045 |
|
||
| 7 3 | 1 1 | 15 | | -0.008045 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.695357 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | -0.695357 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
Printed all single excitations greater than 0.003908
|
||
|
||
Printed all double excitations greater than 0.199962
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.483476
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.484791 13.191832
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.484791
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.484772 13.191323
|
||
|
||
Converged root to diff. 0.000019 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -198.609310313862210
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1913 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.0004 %
|
||
|
||
Double Excitation Contribution : 10.9996 %
|
||
|
||
||T1||/||T2|| : 2.8445
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.921872 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.087547 |
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.117190 |
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.189796 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.189796 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9712
|
||
|
||
Printed all single excitations greater than 0.188680
|
||
|
||
Printed all double excitations greater than 0.066331
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2911
|
||
Converging for 3 roots.
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.965663
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1150741530 3.1313269890
|
||
2 0.1770530008 4.8178572295
|
||
3 0.9571464373 26.0452794518
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.979008387174360
|
||
@@ 5 2 -198.917029539370418
|
||
@@ 5 3 -198.136936102796113
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.1313 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5313 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0862 % / 0.3825 %
|
||
|
||
||T1||/||T2|| : 14.5728
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.993341 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.014581 |
|
||
| 5 1 1 1 | 1 2 1 2 | 1 7 | (-) 151 | 0.014173 |
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.019382 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.019382 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9939
|
||
|
||
|
||
Printed all single excitations greater than 0.199531
|
||
|
||
|
||
Printed all double excitations greater than 0.013692
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8179 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.1396 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0354 % / 98.8251 %
|
||
|
||
||T1||/||T2|| : 0.1074
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | -0.103035 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.699563 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.699563 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9947
|
||
|
||
|
||
Printed all single excitations greater than 0.021350
|
||
|
||
|
||
Printed all double excitations greater than 0.198857
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0453 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8064 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0983 % / 6.0953 %
|
||
|
||
||T1||/||T2|| : 3.8918
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 1 | 1 | | -0.960938 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | -0.227833 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
|
||
Printed all single excitations greater than 0.193707
|
||
|
||
|
||
Printed all double excitations greater than 0.049774
|
||
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= 0.957146
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.115084 3.131601
|
||
2 0.177248 4.823166
|
||
3 0.957152 26.045426
|
||
|
||
Converged root to diff. -0.000005 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -198.136930709053473
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.1316 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5318 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0862 % / 0.3820 %
|
||
|
||
||T1||/||T2|| : 14.5801
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.993344 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.014581 |
|
||
| 5 1 1 1 | 1 2 1 2 | 1 7 | (-) 151 | 0.014173 |
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.019322 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.019322 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9939
|
||
|
||
|
||
Printed all single excitations greater than 0.199531
|
||
|
||
|
||
Printed all double excitations greater than 0.013685
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8232 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.1334 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0354 % / 98.8313 %
|
||
|
||
||T1||/||T2|| : 0.1071
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | -0.102736 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.699585 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.699585 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9947
|
||
|
||
|
||
Printed all single excitations greater than 0.021292
|
||
|
||
|
||
Printed all double excitations greater than 0.198863
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0454 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8064 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0983 % / 6.0953 %
|
||
|
||
||T1||/||T2|| : 3.8918
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 1 | 1 | | -0.960938 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | -0.227833 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
|
||
Printed all single excitations greater than 0.193707
|
||
|
||
|
||
Printed all double excitations greater than 0.049774
|
||
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= 0.177248
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.115921 3.154374
|
||
2 0.192556 5.239703
|
||
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= 0.192556
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.115909 3.154032
|
||
2 0.192297 5.232665
|
||
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= 0.192297
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.115909 3.154038
|
||
2 0.192301 5.232784
|
||
|
||
Converged root to diff. -0.000004 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -198.901781257341582
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.1540 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5596 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0859 % / 0.3545 %
|
||
|
||
||T1||/||T2|| : 15.0348
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.993465 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.014536 |
|
||
| 5 1 1 1 | 1 2 1 2 | 1 7 | (-) 151 | 0.014093 |
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.015569 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.015569 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9939
|
||
|
||
|
||
Printed all single excitations greater than 0.199559
|
||
|
||
|
||
Printed all double excitations greater than 0.013273
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.2328 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7898 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0345 % / 99.1756 %
|
||
|
||
||T1||/||T2|| : 0.0892
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | -0.084214 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.700809 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.700809 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9947
|
||
|
||
|
||
Printed all single excitations greater than 0.017775
|
||
|
||
|
||
Printed all double excitations greater than 0.199209
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.115909
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.115976 3.155873
|
||
|
||
Converged root to diff. -0.000067 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -198.978106328427799
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.1559 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5598 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0859 % / 0.3542 %
|
||
|
||
||T1||/||T2|| : 15.0396
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.993466 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.014534 |
|
||
| 5 1 1 1 | 1 2 1 2 | 1 7 | (-) 151 | 0.014087 |
|
||
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.015548 |
|
||
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.015548 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9939
|
||
|
||
|
||
Printed all single excitations greater than 0.199559
|
||
|
||
|
||
Printed all double excitations greater than 0.013269
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
Converging for 3 roots.
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.129695
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1180405255 3.2120460920
|
||
2 0.5270863521 14.3427492382
|
||
3 1.0163912915 27.6574139411
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.976042014631929
|
||
@@ 6 2 -198.566996188065758
|
||
@@ 6 3 -198.077691248624234
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.2120 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 69.0588 %
|
||
|
||
Double Excitation Contribution : 30.9412 %
|
||
|
||
||T1||/||T2|| : 1.4940
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 5 | | 0.828860 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.540012 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9893
|
||
|
||
Printed all single excitations greater than 0.166203
|
||
|
||
Printed all double excitations greater than 0.111250
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3427 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 27.3399 %
|
||
|
||
Double Excitation Contribution : 72.6601 %
|
||
|
||
||T1||/||T2|| : 0.6134
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 5 | | -0.512501 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.827238 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9731
|
||
|
||
Printed all single excitations greater than 0.104575
|
||
|
||
Printed all double excitations greater than 0.170482
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.6574 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5819 %
|
||
|
||
Double Excitation Contribution : 99.4181 %
|
||
|
||
||T1||/||T2|| : 0.0765
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | 0.025404 |
|
||
| 1 6 | 2 1 | 15 | | 0.052297 |
|
||
| 1 6 | 3 1 | 16 | | -0.016565 |
|
||
| 5 2 | 1 1 | 5 | | -0.034439 |
|
||
| 5 2 | 3 1 | 7 | | -0.025540 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.685541 |
|
||
| 1 1 6 1 | 3 1 1 2 | 16 6 | 586 | 0.712901 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9918
|
||
|
||
Printed all single excitations greater than 0.015257
|
||
|
||
Printed all double excitations greater than 0.199417
|
||
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= 1.016391
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.118847 3.233999
|
||
2 0.530540 14.436728
|
||
3 1.019008 27.728627
|
||
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= 1.019008
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.118829 3.233503
|
||
2 0.530461 14.434590
|
||
3 1.018949 27.727024
|
||
|
||
Converged root to diff. 0.000059 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -198.075133122906664
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.2335 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 69.4415 %
|
||
|
||
Double Excitation Contribution : 30.5585 %
|
||
|
||
||T1||/||T2|| : 1.5075
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 5 | | 0.831163 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.536488 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9893
|
||
|
||
Printed all single excitations greater than 0.166663
|
||
|
||
Printed all double excitations greater than 0.110560
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4346 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 27.1537 %
|
||
|
||
Double Excitation Contribution : 72.8463 %
|
||
|
||
||T1||/||T2|| : 0.6105
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 5 | | -0.510569 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.828064 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9728
|
||
|
||
Printed all single excitations greater than 0.104218
|
||
|
||
Printed all double excitations greater than 0.170700
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.7270 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5877 %
|
||
|
||
Double Excitation Contribution : 99.4123 %
|
||
|
||
||T1||/||T2|| : 0.0769
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | 0.025532 |
|
||
| 1 6 | 2 1 | 15 | | 0.052564 |
|
||
| 1 6 | 3 1 | 16 | | -0.016613 |
|
||
| 5 2 | 1 1 | 5 | | -0.034713 |
|
||
| 5 2 | 3 1 | 7 | | -0.025598 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.685780 |
|
||
| 1 1 6 1 | 3 1 1 2 | 16 6 | 586 | 0.712591 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9918
|
||
|
||
Printed all single excitations greater than 0.015332
|
||
|
||
Printed all double excitations greater than 0.199411
|
||
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= 0.530461
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.121874 3.316363
|
||
2 0.542952 14.774472
|
||
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= 0.542952
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.121802 3.314413
|
||
2 0.542675 14.766940
|
||
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= 0.542675
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.121804 3.314456
|
||
2 0.542681 14.767112
|
||
|
||
Converged root to diff. -0.000006 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -198.551401150740503
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3145 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 70.7855 %
|
||
|
||
Double Excitation Contribution : 29.2145 %
|
||
|
||
||T1||/||T2|| : 1.5566
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 5 | | 0.839198 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.523916 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9893
|
||
|
||
Printed all single excitations greater than 0.168268
|
||
|
||
Printed all double excitations greater than 0.108101
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7671 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 26.4579 %
|
||
|
||
Double Excitation Contribution : 73.5421 %
|
||
|
||
||T1||/||T2|| : 0.5998
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 5 | | -0.503311 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.831255 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9718
|
||
|
||
Printed all single excitations greater than 0.102874
|
||
|
||
Printed all double excitations greater than 0.171513
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.121804
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.123986 3.373828
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.123986
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.123976 3.373547
|
||
|
||
Converged root to diff. 0.000010 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -198.970106967397101
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3735 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 71.6863 %
|
||
|
||
Double Excitation Contribution : 28.3137 %
|
||
|
||
||T1||/||T2|| : 1.5912
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 5 | | 0.844540 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.515320 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9893
|
||
|
||
Printed all single excitations greater than 0.169336
|
||
|
||
Printed all double excitations greater than 0.106421
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
Converging for 3 roots.
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.148925
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1118020621 3.0422888680
|
||
2 0.4316519465 11.7458469613
|
||
3 1.0321486456 28.0861933566
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.982280478015724
|
||
@@ 6 2 -198.662430593636742
|
||
@@ 6 3 -198.061933894561946
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.0423 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4426 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0863 % / 7.4711 %
|
||
|
||
||T1||/||T2|| : 3.4974
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 5 | | 0.958135 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.264219 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9939
|
||
|
||
|
||
Printed all single excitations greater than 0.192294
|
||
|
||
|
||
Printed all double excitations greater than 0.054981
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7458 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 50.7875 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8648 % / 48.3477 %
|
||
|
||
||T1||/||T2|| : 1.0159
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 15 | | 0.156550 |
|
||
| 5 2 | 1 1 | 5 | | -0.691832 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.676527 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
|
||
Printed all single excitations greater than 0.142531
|
||
|
||
|
||
Printed all double excitations greater than 0.140303
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.0862 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.0083 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4480 % / 97.5437 %
|
||
|
||
||T1||/||T2|| : 0.1432
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | 0.055667 |
|
||
| 1 6 | 2 1 | 15 | | 0.102138 |
|
||
| 1 6 | 3 1 | 16 | | -0.030938 |
|
||
| 5 2 | 1 1 | 5 | | -0.034334 |
|
||
| 5 2 | 3 1 | 7 | | -0.052572 |
|
||
| 5 2 | 5 1 | 9 | | 0.032330 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.652367 |
|
||
| 1 1 6 1 | 3 1 1 2 | 16 6 | (-) 586 | -0.730634 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9894
|
||
|
||
|
||
Printed all single excitations greater than 0.028343
|
||
|
||
|
||
Printed all double excitations greater than 0.197982
|
||
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= 1.032149
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.112424 3.059207
|
||
2 0.435644 11.854475
|
||
3 1.034905 28.161195
|
||
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= 1.034905
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.112414 3.058952
|
||
2 0.435556 11.852076
|
||
3 1.034843 28.159521
|
||
|
||
Converged root to diff. 0.000062 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -198.059239156435012
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.0590 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5967 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0864 % / 7.3169 %
|
||
|
||
||T1||/||T2|| : 3.5366
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 5 | | 0.958938 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.261319 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9939
|
||
|
||
|
||
Printed all single excitations greater than 0.192454
|
||
|
||
|
||
Printed all double excitations greater than 0.054418
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8521 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 50.5174 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8711 % / 48.6115 %
|
||
|
||
||T1||/||T2|| : 1.0104
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 15 | | 0.157662 |
|
||
| 5 2 | 1 1 | 5 | | -0.689550 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.678171 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
|
||
Printed all single excitations greater than 0.142151
|
||
|
||
|
||
Printed all double excitations greater than 0.140688
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.1595 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.0295 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4488 % / 97.5217 %
|
||
|
||
||T1||/||T2|| : 0.1439
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | 0.055905 |
|
||
| 1 6 | 2 1 | 15 | | 0.102871 |
|
||
| 1 6 | 3 1 | 16 | | -0.031063 |
|
||
| 5 2 | 1 1 | 5 | | -0.034686 |
|
||
| 5 2 | 3 1 | 7 | | -0.052653 |
|
||
| 5 2 | 5 1 | 9 | | 0.032381 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.653227 |
|
||
| 1 1 6 1 | 3 1 1 2 | 16 6 | (-) 586 | -0.729671 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9894
|
||
|
||
|
||
Printed all single excitations greater than 0.028492
|
||
|
||
|
||
Printed all double excitations greater than 0.197960
|
||
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= 0.435556
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.115155 3.133537
|
||
2 0.452164 12.304013
|
||
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= 0.452164
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.115087 3.131674
|
||
2 0.451771 12.293317
|
||
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= 0.451771
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.115092 3.131807
|
||
2 0.451784 12.293667
|
||
|
||
Converged root to diff. -0.000013 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -198.642298562462656
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.1318 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.1898 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0870 % / 6.7232 %
|
||
|
||
||T1||/||T2|| : 3.6992
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 5 | | 0.962015 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.249836 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9939
|
||
|
||
|
||
Printed all single excitations greater than 0.193070
|
||
|
||
|
||
Printed all double excitations greater than 0.052193
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2937 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 49.3320 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8963 % / 49.7717 %
|
||
|
||
||T1||/||T2|| : 0.9867
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 15 | | 0.162207 |
|
||
| 5 2 | 1 1 | 5 | | -0.679532 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.685469 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
|
||
Printed all single excitations greater than 0.140474
|
||
|
||
|
||
Printed all double excitations greater than 0.142363
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.115092
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.116376 3.166757
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.116376
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.116376 3.166764
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -198.977706087802346
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.1668 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.4353 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0874 % / 6.4773 %
|
||
|
||
||T1||/||T2|| : 3.7727
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 5 | | 0.963285 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.244924 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9939
|
||
|
||
|
||
Printed all single excitations greater than 0.193324
|
||
|
||
|
||
Printed all double excitations greater than 0.051243
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
Converging for 3 roots.
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.129695
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1180405255 3.2120460920
|
||
2 0.5270863521 14.3427492382
|
||
3 1.0163912915 27.6574139411
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.976042014631929
|
||
@@ 7 2 -198.566996188065758
|
||
@@ 7 3 -198.077691248624234
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.2120 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 69.0588 %
|
||
|
||
Double Excitation Contribution : 30.9412 %
|
||
|
||
||T1||/||T2|| : 1.4940
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 6 | | 0.828860 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.540012 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9893
|
||
|
||
Printed all single excitations greater than 0.166203
|
||
|
||
Printed all double excitations greater than 0.111250
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3427 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 27.3399 %
|
||
|
||
Double Excitation Contribution : 72.6601 %
|
||
|
||
||T1||/||T2|| : 0.6134
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 6 | | -0.512501 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.827238 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9731
|
||
|
||
Printed all single excitations greater than 0.104575
|
||
|
||
Printed all double excitations greater than 0.170482
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.6574 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5819 %
|
||
|
||
Double Excitation Contribution : 99.4181 %
|
||
|
||
||T1||/||T2|| : 0.0765
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | 0.025404 |
|
||
| 1 7 | 2 1 | 16 | | 0.052297 |
|
||
| 1 7 | 3 1 | 17 | | -0.016565 |
|
||
| 5 3 | 1 1 | 6 | | -0.034439 |
|
||
| 5 3 | 3 1 | 8 | | -0.025540 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.685541 |
|
||
| 7 1 1 1 | 2 3 1 2 | 2 8 | 819 | 0.712901 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9918
|
||
|
||
Printed all single excitations greater than 0.015257
|
||
|
||
Printed all double excitations greater than 0.199417
|
||
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= 1.016391
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.118847 3.233999
|
||
2 0.530540 14.436728
|
||
3 1.019008 27.728627
|
||
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= 1.019008
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.118829 3.233503
|
||
2 0.530461 14.434590
|
||
3 1.018949 27.727024
|
||
|
||
Converged root to diff. 0.000059 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -198.075133122906635
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.2335 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 69.4415 %
|
||
|
||
Double Excitation Contribution : 30.5585 %
|
||
|
||
||T1||/||T2|| : 1.5075
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 6 | | 0.831163 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.536488 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9893
|
||
|
||
Printed all single excitations greater than 0.166663
|
||
|
||
Printed all double excitations greater than 0.110560
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4346 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 27.1537 %
|
||
|
||
Double Excitation Contribution : 72.8463 %
|
||
|
||
||T1||/||T2|| : 0.6105
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 6 | | -0.510569 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.828064 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9728
|
||
|
||
Printed all single excitations greater than 0.104218
|
||
|
||
Printed all double excitations greater than 0.170700
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.7270 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5877 %
|
||
|
||
Double Excitation Contribution : 99.4123 %
|
||
|
||
||T1||/||T2|| : 0.0769
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | 0.025532 |
|
||
| 1 7 | 2 1 | 16 | | 0.052564 |
|
||
| 1 7 | 3 1 | 17 | | -0.016613 |
|
||
| 5 3 | 1 1 | 6 | | -0.034713 |
|
||
| 5 3 | 3 1 | 8 | | -0.025598 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.685780 |
|
||
| 7 1 1 1 | 2 3 1 2 | 2 8 | 819 | 0.712591 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9918
|
||
|
||
Printed all single excitations greater than 0.015332
|
||
|
||
Printed all double excitations greater than 0.199411
|
||
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= 0.530461
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.121874 3.316363
|
||
2 0.542952 14.774472
|
||
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= 0.542952
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.121802 3.314413
|
||
2 0.542675 14.766940
|
||
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= 0.542675
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.121804 3.314456
|
||
2 0.542681 14.767112
|
||
|
||
Converged root to diff. -0.000006 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -198.551401150740503
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3145 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 70.7855 %
|
||
|
||
Double Excitation Contribution : 29.2145 %
|
||
|
||
||T1||/||T2|| : 1.5566
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 6 | | 0.839198 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.523916 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9893
|
||
|
||
Printed all single excitations greater than 0.168268
|
||
|
||
Printed all double excitations greater than 0.108101
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7671 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 26.4579 %
|
||
|
||
Double Excitation Contribution : 73.5421 %
|
||
|
||
||T1||/||T2|| : 0.5998
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 6 | | -0.503311 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.831255 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9718
|
||
|
||
Printed all single excitations greater than 0.102874
|
||
|
||
Printed all double excitations greater than 0.171513
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.121804
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.123986 3.373828
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.123986
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.123976 3.373547
|
||
|
||
Converged root to diff. 0.000010 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -198.970106967397101
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3735 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 71.6863 %
|
||
|
||
Double Excitation Contribution : 28.3137 %
|
||
|
||
||T1||/||T2|| : 1.5912
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 6 | | 0.844540 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.515320 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9893
|
||
|
||
Printed all single excitations greater than 0.169336
|
||
|
||
Printed all double excitations greater than 0.106421
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
Converging for 3 roots.
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.148925
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1118020621 3.0422888680
|
||
2 0.4316519465 11.7458469613
|
||
3 1.0321486456 28.0861933566
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.982280478015724
|
||
@@ 7 2 -198.662430593636742
|
||
@@ 7 3 -198.061933894561946
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.0423 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4426 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0863 % / 7.4711 %
|
||
|
||
||T1||/||T2|| : 3.4974
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 6 | | 0.958135 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.264219 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9939
|
||
|
||
|
||
Printed all single excitations greater than 0.192294
|
||
|
||
|
||
Printed all double excitations greater than 0.054981
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7458 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 50.7875 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8648 % / 48.3477 %
|
||
|
||
||T1||/||T2|| : 1.0159
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 16 | | 0.156550 |
|
||
| 5 3 | 1 1 | 6 | | -0.691832 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.676527 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
|
||
Printed all single excitations greater than 0.142531
|
||
|
||
|
||
Printed all double excitations greater than 0.140303
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.0862 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.0083 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4480 % / 97.5437 %
|
||
|
||
||T1||/||T2|| : 0.1432
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | 0.055667 |
|
||
| 1 7 | 2 1 | 16 | | 0.102138 |
|
||
| 1 7 | 3 1 | 17 | | -0.030938 |
|
||
| 5 3 | 1 1 | 6 | | -0.034334 |
|
||
| 5 3 | 3 1 | 8 | | -0.052572 |
|
||
| 5 3 | 5 1 | 10 | | 0.032330 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.652367 |
|
||
| 7 1 1 1 | 2 3 1 2 | 2 8 | (-) 819 | -0.730634 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9894
|
||
|
||
|
||
Printed all single excitations greater than 0.028343
|
||
|
||
|
||
Printed all double excitations greater than 0.197982
|
||
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= 1.032149
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.112424 3.059207
|
||
2 0.435644 11.854475
|
||
3 1.034905 28.161195
|
||
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= 1.034905
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.112414 3.058952
|
||
2 0.435556 11.852076
|
||
3 1.034843 28.159521
|
||
|
||
Converged root to diff. 0.000062 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -198.059239156435012
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.0590 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5967 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0864 % / 7.3169 %
|
||
|
||
||T1||/||T2|| : 3.5366
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 6 | | 0.958938 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.261319 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9939
|
||
|
||
|
||
Printed all single excitations greater than 0.192454
|
||
|
||
|
||
Printed all double excitations greater than 0.054418
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8521 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 50.5174 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8711 % / 48.6115 %
|
||
|
||
||T1||/||T2|| : 1.0104
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 16 | | 0.157662 |
|
||
| 5 3 | 1 1 | 6 | | -0.689550 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.678171 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
|
||
Printed all single excitations greater than 0.142151
|
||
|
||
|
||
Printed all double excitations greater than 0.140688
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.1595 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.0295 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4488 % / 97.5217 %
|
||
|
||
||T1||/||T2|| : 0.1439
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | 0.055905 |
|
||
| 1 7 | 2 1 | 16 | | 0.102871 |
|
||
| 1 7 | 3 1 | 17 | | -0.031063 |
|
||
| 5 3 | 1 1 | 6 | | -0.034686 |
|
||
| 5 3 | 3 1 | 8 | | -0.052653 |
|
||
| 5 3 | 5 1 | 10 | | 0.032381 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.653227 |
|
||
| 7 1 1 1 | 2 3 1 2 | 2 8 | (-) 819 | -0.729671 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9894
|
||
|
||
|
||
Printed all single excitations greater than 0.028492
|
||
|
||
|
||
Printed all double excitations greater than 0.197960
|
||
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= 0.435556
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.115155 3.133537
|
||
2 0.452164 12.304013
|
||
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= 0.452164
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.115087 3.131674
|
||
2 0.451771 12.293317
|
||
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= 0.451771
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.115092 3.131807
|
||
2 0.451784 12.293667
|
||
|
||
Converged root to diff. -0.000013 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -198.642298562462656
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.1318 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.1898 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0870 % / 6.7232 %
|
||
|
||
||T1||/||T2|| : 3.6992
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 6 | | 0.962015 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.249836 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9939
|
||
|
||
|
||
Printed all single excitations greater than 0.193070
|
||
|
||
|
||
Printed all double excitations greater than 0.052193
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2937 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 49.3320 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8963 % / 49.7717 %
|
||
|
||
||T1||/||T2|| : 0.9867
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 16 | | 0.162207 |
|
||
| 5 3 | 1 1 | 6 | | -0.679532 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.685469 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
|
||
Printed all single excitations greater than 0.140474
|
||
|
||
|
||
Printed all double excitations greater than 0.142363
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.115092
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.116376 3.166757
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.116376
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.116376 3.166764
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -198.977706087802346
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.1668 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.4353 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0874 % / 6.4773 %
|
||
|
||
||T1||/||T2|| : 3.7727
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 6 | | 0.963285 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.244924 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9939
|
||
|
||
|
||
Printed all single excitations greater than 0.193324
|
||
|
||
|
||
Printed all double excitations greater than 0.051243
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1272
|
||
Converging for 3 roots.
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.401954
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1621174144 4.4114392507
|
||
2 0.5074262578 13.8077708590
|
||
3 1.3973327624 38.0233586667
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.931965125727288
|
||
@@ 8 2 -198.586656282350503
|
||
@@ 8 3 -197.696749777746788
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4114 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0151 %
|
||
|
||
Double Excitation Contribution : 99.9849 %
|
||
|
||
||T1||/||T2|| : 0.0123
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.006273 |
|
||
| 3 6 | 1 1 | 8 | | -0.006273 |
|
||
| 6 3 | 1 1 | 5 | | -0.004980 |
|
||
| 7 2 | 1 1 | 3 | | 0.004980 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.703700 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.703700 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9952
|
||
|
||
Printed all single excitations greater than 0.002459
|
||
|
||
Printed all double excitations greater than 0.199985
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8078 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0271 %
|
||
|
||
Double Excitation Contribution : 99.9729 %
|
||
|
||
||T1||/||T2|| : 0.0165
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | -0.008346 |
|
||
| 3 6 | 1 1 | 8 | | -0.008346 |
|
||
| 6 3 | 1 1 | 5 | | -0.006845 |
|
||
| 7 2 | 1 1 | 3 | | -0.006845 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.698006 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.698006 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9872
|
||
|
||
Printed all single excitations greater than 0.003294
|
||
|
||
Printed all double excitations greater than 0.199973
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.0234 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8600 %
|
||
|
||
Double Excitation Contribution : 6.1400 %
|
||
|
||
||T1||/||T2|| : 3.9098
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | -0.673141 |
|
||
| 3 6 | 1 1 | 8 | | 0.673137 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.050969 |
|
||
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.128999 |
|
||
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.129000 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.050969 |
|
||
| 6 4 1 2 | 1 1 2 1 | 3 5 | 354 | 0.053515 |
|
||
| 7 1 1 2 | 1 2 2 1 | 3 6 | 734 | -0.053516 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
Printed all single excitations greater than 0.193763
|
||
|
||
Printed all double excitations greater than 0.049558
|
||
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= 1.397333
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.162249 4.415027
|
||
2 0.507884 13.820234
|
||
3 1.397338 38.023507
|
||
|
||
Converged root to diff. -0.000005 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -197.696744310869860
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4150 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0151 %
|
||
|
||
Double Excitation Contribution : 99.9849 %
|
||
|
||
||T1||/||T2|| : 0.0123
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.006276 |
|
||
| 3 6 | 1 1 | 8 | | -0.006276 |
|
||
| 6 3 | 1 1 | 5 | | -0.004981 |
|
||
| 7 2 | 1 1 | 3 | | 0.004981 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.703700 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.703700 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9952
|
||
|
||
Printed all single excitations greater than 0.002459
|
||
|
||
Printed all double excitations greater than 0.199985
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8202 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0272 %
|
||
|
||
Double Excitation Contribution : 99.9728 %
|
||
|
||
||T1||/||T2|| : 0.0165
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | -0.008353 |
|
||
| 3 6 | 1 1 | 8 | | -0.008353 |
|
||
| 6 3 | 1 1 | 5 | | -0.006851 |
|
||
| 7 2 | 1 1 | 3 | | -0.006851 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.697988 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.697988 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9872
|
||
|
||
Printed all single excitations greater than 0.003297
|
||
|
||
Printed all double excitations greater than 0.199973
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.0235 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8630 %
|
||
|
||
Double Excitation Contribution : 6.1370 %
|
||
|
||
||T1||/||T2|| : 3.9108
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | -0.673157 |
|
||
| 3 6 | 1 1 | 8 | | 0.673153 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.050933 |
|
||
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.128962 |
|
||
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.128962 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.050933 |
|
||
| 6 4 1 2 | 1 1 2 1 | 3 5 | 354 | 0.053513 |
|
||
| 7 1 1 2 | 1 2 2 1 | 3 6 | 734 | -0.053513 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
Printed all single excitations greater than 0.193766
|
||
|
||
Printed all double excitations greater than 0.049546
|
||
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= 0.507884
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.183017 4.980156
|
||
2 0.571545 15.552536
|
||
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= 0.571545
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.181778 4.946419
|
||
2 0.568156 15.460322
|
||
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= 0.568156
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.181844 4.948237
|
||
2 0.568340 15.465321
|
||
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= 0.568340
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.181841 4.948139
|
||
2 0.568330 15.465048
|
||
|
||
Converged root to diff. 0.000010 for root 2 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -198.525752460550819
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9481 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0163 %
|
||
|
||
Double Excitation Contribution : 99.9837 %
|
||
|
||
||T1||/||T2|| : 0.0128
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.006619 |
|
||
| 3 6 | 1 1 | 8 | | -0.006619 |
|
||
| 6 3 | 1 1 | 5 | | -0.005135 |
|
||
| 7 2 | 1 1 | 3 | | 0.005135 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.703698 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.703698 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9953
|
||
|
||
Printed all single excitations greater than 0.002554
|
||
|
||
Printed all double excitations greater than 0.199984
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4650 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0382 %
|
||
|
||
Double Excitation Contribution : 99.9618 %
|
||
|
||
||T1||/||T2|| : 0.0195
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | -0.010304 |
|
||
| 3 6 | 1 1 | 8 | | -0.010304 |
|
||
| 6 3 | 1 1 | 5 | | -0.008042 |
|
||
| 7 2 | 1 1 | 3 | | -0.008042 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.695358 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.695358 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
Printed all single excitations greater than 0.003908
|
||
|
||
Printed all double excitations greater than 0.199962
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.181841
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.188917 5.140689
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.188917
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.188796 5.137403
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.188796
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.188798 5.137459
|
||
|
||
Converged root to diff. -0.000002 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -198.905284384778042
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1375 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0167 %
|
||
|
||
Double Excitation Contribution : 99.9833 %
|
||
|
||
||T1||/||T2|| : 0.0129
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.006720 |
|
||
| 3 6 | 1 1 | 8 | | -0.006720 |
|
||
| 6 3 | 1 1 | 5 | | -0.005192 |
|
||
| 7 2 | 1 1 | 3 | | 0.005192 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.703698 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.703698 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9953
|
||
|
||
Printed all single excitations greater than 0.002585
|
||
|
||
Printed all double excitations greater than 0.199983
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2533
|
||
Converging for 3 roots.
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.357856
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1654702295 4.5026739901
|
||
2 0.4139798764 11.2649654723
|
||
3 1.3524855664 36.8030043859
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.928612310647992
|
||
@@ 8 2 -198.680102663726103
|
||
@@ 8 3 -197.741596973734772
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5027 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0605 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0354 % / 99.9040 %
|
||
|
||
||T1||/||T2|| : 0.0246
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.012535 |
|
||
| 3 6 | 1 1 | 8 | | 0.012535 |
|
||
| 6 3 | 1 1 | 5 | | -0.009946 |
|
||
| 7 2 | 1 1 | 3 | | -0.009946 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.703419 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.703419 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9950
|
||
|
||
|
||
Printed all single excitations greater than 0.004921
|
||
|
||
|
||
Printed all double excitations greater than 0.199939
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2650 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0908 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0627 % / 99.8465 %
|
||
|
||
||T1||/||T2|| : 0.0301
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.014987 |
|
||
| 2 7 | 2 1 | 11 | | 0.006294 |
|
||
| 3 6 | 1 1 | 8 | | -0.014987 |
|
||
| 3 6 | 2 1 | 9 | | -0.006294 |
|
||
| 6 3 | 1 1 | 5 | | 0.012548 |
|
||
| 7 2 | 1 1 | 3 | | -0.012548 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.697829 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.697829 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9873
|
||
|
||
|
||
Printed all single excitations greater than 0.006027
|
||
|
||
|
||
Printed all double excitations greater than 0.199909
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.8030 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0367 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3692 % / 1.5941 %
|
||
|
||
||T1||/||T2|| : 7.0664
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.672725 |
|
||
| 3 6 | 1 1 | 8 | | 0.672725 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.057357 |
|
||
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.057357 |
|
||
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.033586 |
|
||
| 6 4 1 2 | 1 1 2 1 | 3 5 | (-) 354 | 0.042657 |
|
||
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.033586 |
|
||
| 7 1 1 2 | 1 2 2 1 | 3 6 | (-) 734 | 0.042657 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9579
|
||
|
||
|
||
Printed all single excitations greater than 0.198027
|
||
|
||
|
||
Printed all double excitations greater than 0.028024
|
||
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= 1.352486
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.165619 4.506725
|
||
2 0.414521 11.279699
|
||
3 1.352491 36.803142
|
||
|
||
Converged root to diff. -0.000005 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -197.741591908728537
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5067 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0606 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0354 % / 99.9040 %
|
||
|
||
||T1||/||T2|| : 0.0246
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.012540 |
|
||
| 3 6 | 1 1 | 8 | | 0.012540 |
|
||
| 6 3 | 1 1 | 5 | | -0.009948 |
|
||
| 7 2 | 1 1 | 3 | | -0.009948 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.703419 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.703419 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9950
|
||
|
||
|
||
Printed all single excitations greater than 0.004922
|
||
|
||
|
||
Printed all double excitations greater than 0.199939
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2797 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0910 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0627 % / 99.8463 %
|
||
|
||
||T1||/||T2|| : 0.0302
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.015009 |
|
||
| 2 7 | 2 1 | 11 | | 0.006296 |
|
||
| 3 6 | 1 1 | 8 | | -0.015009 |
|
||
| 3 6 | 2 1 | 9 | | -0.006296 |
|
||
| 6 3 | 1 1 | 5 | | 0.012562 |
|
||
| 7 2 | 1 1 | 3 | | -0.012562 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.697808 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.697808 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9873
|
||
|
||
|
||
Printed all single excitations greater than 0.006034
|
||
|
||
|
||
Printed all double excitations greater than 0.199909
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.8031 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0376 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3689 % / 1.5935 %
|
||
|
||
||T1||/||T2|| : 7.0681
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.672736 |
|
||
| 3 6 | 1 1 | 8 | | 0.672736 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.057338 |
|
||
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.057338 |
|
||
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.033573 |
|
||
| 6 4 1 2 | 1 1 2 1 | 3 5 | (-) 354 | 0.042654 |
|
||
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.033573 |
|
||
| 7 1 1 2 | 1 2 2 1 | 3 6 | (-) 734 | 0.042654 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9579
|
||
|
||
|
||
Printed all single excitations greater than 0.198028
|
||
|
||
|
||
Printed all double excitations greater than 0.028017
|
||
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= 0.414521
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.186782 5.082602
|
||
2 0.482010 13.116150
|
||
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= 0.482010
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.185518 5.048200
|
||
2 0.478440 13.019002
|
||
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= 0.478440
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.185586 5.050039
|
||
2 0.478632 13.024232
|
||
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= 0.478632
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.185582 5.049940
|
||
2 0.478621 13.023949
|
||
|
||
Converged root to diff. 0.000010 for root 2 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -198.615461209908460
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0499 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0652 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0344 % / 99.9004 %
|
||
|
||
||T1||/||T2|| : 0.0255
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.013205 |
|
||
| 3 6 | 1 1 | 8 | | 0.013205 |
|
||
| 6 3 | 1 1 | 5 | | -0.010257 |
|
||
| 7 2 | 1 1 | 3 | | -0.010257 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.703410 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.703410 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9951
|
||
|
||
|
||
Printed all single excitations greater than 0.005108
|
||
|
||
|
||
Printed all double excitations greater than 0.199935
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0239 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1307 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0632 % / 99.8061 %
|
||
|
||
||T1||/||T2|| : 0.0362
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.018837 |
|
||
| 3 6 | 1 1 | 8 | | -0.018837 |
|
||
| 6 3 | 1 1 | 5 | | 0.014924 |
|
||
| 7 2 | 1 1 | 3 | | -0.014924 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.694969 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.694969 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
|
||
Printed all single excitations greater than 0.007230
|
||
|
||
|
||
Printed all double excitations greater than 0.199869
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.185582
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.190838 5.192972
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.190838
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.190749 5.190541
|
||
|
||
Converged root to diff. 0.000089 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -198.903333661362922
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1905 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0664 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0342 % / 99.8994 %
|
||
|
||
||T1||/||T2|| : 0.0258
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.013353 |
|
||
| 3 6 | 1 1 | 8 | | 0.013353 |
|
||
| 6 3 | 1 1 | 5 | | -0.010344 |
|
||
| 7 2 | 1 1 | 3 | | -0.010344 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.703408 |
|
||
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.703408 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9951
|
||
|
||
|
||
Printed all single excitations greater than 0.005153
|
||
|
||
|
||
Printed all double excitations greater than 0.199934
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -198.6433114619
|
||
Total MP2 energy: -199.0678613057
|
||
Total CC2 energy: -199.0773567858
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.9308754 | 25.33041 | 204303.523 | 83.55 |
|
||
| ^1Ag | 2 | 1.2332651 | 33.55885 | 270670.411 | 35.37 |
|
||
| ^1Ag | 3 | 1.3108940 | 35.67124 | 287707.981 | 0.46 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.8566328 | 23.31016 | 188009.165 | 98.66 |
|
||
| ^3Ag | 2 | 1.3397024 | 36.45516 | 294030.695 | 98.94 |
|
||
| ^3Ag | 3 | 1.4046425 | 38.22227 | 308283.387 | 97.79 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.0990748 | 2.69596 | 21744.415 | 93.83 |
|
||
| ^1B3u | 2 | 1.3511119 | 36.76563 | 296534.787 | 19.96 |
|
||
| ^1B3u | 3 | 1.4604183 | 39.74000 | 320524.775 | 88.73 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.0589291 | 1.60354 | 12933.436 | 98.51 |
|
||
| ^3B3u | 2 | 1.3288123 | 36.15882 | 291640.593 | 50.79 |
|
||
| ^3B3u | 3 | 1.4310537 | 38.94095 | 314079.982 | 96.51 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.0990748 | 2.69596 | 21744.415 | 93.83 |
|
||
| ^1B2u | 2 | 1.3511119 | 36.76563 | 296534.787 | 19.96 |
|
||
| ^1B2u | 3 | 1.4604183 | 39.74000 | 320524.775 | 88.73 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.0589291 | 1.60354 | 12933.436 | 98.51 |
|
||
| ^3B2u | 2 | 1.3288123 | 36.15882 | 291640.593 | 50.79 |
|
||
| ^3B2u | 3 | 1.4310537 | 38.94095 | 314079.982 | 96.51 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 1.3108940 | 35.67124 | 287707.973 | 0.23 |
|
||
| ^1B1g | 2 | 1.4383347 | 39.13908 | 315677.979 | 92.20 |
|
||
| ^1B1g | 3 | 1.4390813 | 39.15939 | 315841.826 | 75.45 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 1.3108794 | 35.67084 | 287704.780 | 0.96 |
|
||
| ^3B1g | 2 | 1.4046433 | 38.22229 | 308283.575 | 97.79 |
|
||
| ^3B1g | 3 | 1.4339572 | 39.01996 | 314717.223 | 92.79 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.5088186 | 13.84566 | 111672.778 | 97.07 |
|
||
| ^1B1u | 2 | 1.0547846 | 28.70215 | 231498.467 | 86.26 |
|
||
| ^1B1u | 3 | 1.3731471 | 37.36523 | 301370.949 | 70.34 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.1166319 | 3.17372 | 25597.752 | 99.63 |
|
||
| ^3B1u | 2 | 0.9818482 | 26.71745 | 215490.777 | 98.59 |
|
||
| ^3B1u | 3 | 1.2840681 | 34.94127 | 281820.380 | 98.41 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.1670939 | 4.54686 | 36672.878 | 92.41 |
|
||
| ^1B2g | 2 | 1.2840951 | 34.94201 | 281826.300 | 18.86 |
|
||
| ^1B2g | 3 | 1.5237011 | 41.46202 | 334413.726 | 87.66 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.1372496 | 3.73475 | 30122.809 | 98.30 |
|
||
| ^3B2g | 2 | 1.2586676 | 34.25009 | 276245.605 | 46.70 |
|
||
| ^3B2g | 3 | 1.4950973 | 40.68367 | 328135.925 | 98.31 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.1670939 | 4.54686 | 36672.878 | 92.41 |
|
||
| ^1B3g | 2 | 1.2840951 | 34.94201 | 281826.300 | 18.86 |
|
||
| ^1B3g | 3 | 1.5237011 | 41.46202 | 334413.726 | 87.66 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.1372496 | 3.73475 | 30122.809 | 98.30 |
|
||
| ^3B3g | 2 | 1.2586676 | 34.25009 | 276245.605 | 46.70 |
|
||
| ^3B3g | 3 | 1.4950973 | 40.68367 | 328135.925 | 98.31 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 1.3680872 | 37.22755 | 300260.440 | 78.83 |
|
||
| ^1Au | 2 | 1.3731474 | 37.36524 | 301371.027 | 70.34 |
|
||
| ^1Au | 3 | 1.3924387 | 37.89018 | 305604.968 | 15.57 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 1.3377182 | 36.40116 | 293595.214 | 97.13 |
|
||
| ^3Au | 2 | 1.3683235 | 37.23398 | 300312.288 | 92.35 |
|
||
| ^3Au | 3 | 1.3896978 | 37.81560 | 305003.404 | 9.82 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -198.1464814337
|
||
2 ^1Ag -197.8440916383
|
||
3 ^1Ag -197.7664627560
|
||
1 ^3Ag -198.2207239934
|
||
2 ^3Ag -197.7376543512
|
||
3 ^3Ag -197.6727143109
|
||
1 ^1B3u -198.9782819398
|
||
2 ^1B3u -197.7262448715
|
||
3 ^1B3u -197.6169384420
|
||
1 ^3B3u -199.0184277163
|
||
2 ^3B3u -197.7485444593
|
||
3 ^3B3u -197.6463030765
|
||
1 ^1B2u -198.9782819398
|
||
2 ^1B2u -197.7262448715
|
||
3 ^1B2u -197.6169384420
|
||
1 ^3B2u -199.0184277163
|
||
2 ^3B2u -197.7485444593
|
||
3 ^3B2u -197.6463030765
|
||
1 ^1B1g -197.7664627935
|
||
2 ^1B1g -197.6390220673
|
||
3 ^1B1g -197.6382755252
|
||
1 ^3B1g -197.7664773423
|
||
2 ^3B1g -197.6727134529
|
||
3 ^3B1g -197.6433995925
|
||
1 ^1B1u -198.5685381654
|
||
2 ^1B1u -198.0225721516
|
||
3 ^1B1u -197.7042096920
|
||
1 ^3B1u -198.9607248467
|
||
2 ^3B1u -198.0955085531
|
||
3 ^3B1u -197.7932886396
|
||
1 ^1B2g -198.9102628583
|
||
2 ^1B2g -197.7932616671
|
||
3 ^1B2g -197.5536557223
|
||
1 ^3B2g -198.9401071657
|
||
2 ^3B2g -197.8186891838
|
||
3 ^3B2g -197.5822594903
|
||
1 ^1B3g -198.9102628583
|
||
2 ^1B3g -197.7932616671
|
||
3 ^1B3g -197.5536557223
|
||
1 ^3B3g -198.9401071657
|
||
2 ^3B3g -197.8186891838
|
||
3 ^3B3g -197.5822594903
|
||
1 ^1Au -197.7092695467
|
||
2 ^1Au -197.7042093391
|
||
3 ^1Au -197.6849180822
|
||
1 ^3Au -197.7396385489
|
||
2 ^3Au -197.7090333084
|
||
3 ^3Au -197.6876590098
|
||
|
||
|
||
Total SCF energy: -198.6433114619
|
||
Total RSTAR energy: -199.0773567858
|
||
Total CCSD energy: -199.0789852395
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.2696277 | 7.33694 | 59176.434 | 0.04 |
|
||
| ^1Ag | 2 | 0.2729299 | 7.42680 | 59901.184 | 0.08 |
|
||
| ^1Ag | 3 | 0.6819108 | 18.55574 | 149662.112 | 17.33 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.8482285 | 23.08147 | 186164.645 | 97.72 |
|
||
| ^3Ag | 2 | 1.3349522 | 36.32590 | 292988.147 | 98.27 |
|
||
| ^3Ag | 3 | 1.4128873 | 38.44662 | 310092.920 | 98.43 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.0878738 | 2.39117 | 19286.072 | 87.20 |
|
||
| ^1B3u | 2 | 0.6849751 | 18.63912 | 150334.660 | 12.25 |
|
||
| ^1B3u | 3 | 1.1448212 | 31.15217 | 251259.199 | 0.74 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.0551667 | 1.50116 | 12107.690 | 97.45 |
|
||
| ^3B3u | 2 | 0.6127662 | 16.67422 | 134486.645 | 25.82 |
|
||
| ^3B3u | 3 | 1.1061284 | 30.09929 | 242767.125 | 2.12 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.0878738 | 2.39117 | 19286.072 | 87.20 |
|
||
| ^1B2u | 2 | 0.6849751 | 18.63912 | 150334.660 | 12.25 |
|
||
| ^1B2u | 3 | 1.1448212 | 31.15217 | 251259.199 | 0.74 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.0551667 | 1.50116 | 12107.690 | 97.45 |
|
||
| ^3B2u | 2 | 0.6127662 | 16.67422 | 134486.645 | 25.82 |
|
||
| ^3B2u | 3 | 1.1061284 | 30.09929 | 242767.125 | 2.12 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.2696270 | 7.33692 | 59176.293 | 0.02 |
|
||
| ^1B1g | 2 | 0.7731629 | 21.03883 | 169689.645 | 0.09 |
|
||
| ^1B1g | 3 | 1.4655494 | 39.87963 | 321650.907 | 95.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.2646416 | 7.20126 | 58082.114 | 0.08 |
|
||
| ^3B1g | 2 | 0.6878027 | 18.71606 | 150955.246 | 0.31 |
|
||
| ^3B1g | 3 | 1.4128873 | 38.44662 | 310092.920 | 98.43 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.5117357 | 13.92504 | 112313.005 | 93.12 |
|
||
| ^1B1u | 2 | 0.7592107 | 20.65917 | 166627.478 | 0.09 |
|
||
| ^1B1u | 3 | 0.7997853 | 21.76326 | 175532.577 | 6.14 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.1075205 | 2.92578 | 23598.024 | 99.61 |
|
||
| ^3B1u | 2 | 0.2834974 | 7.71436 | 62220.490 | 0.24 |
|
||
| ^3B1u | 3 | 0.9656626 | 26.27702 | 211938.443 | 96.45 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.1379050 | 3.75259 | 30266.650 | 80.10 |
|
||
| ^1B2g | 2 | 0.6328611 | 17.22103 | 138896.946 | 20.06 |
|
||
| ^1B2g | 3 | 1.1296955 | 30.74058 | 247939.494 | 0.78 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.1237337 | 3.36697 | 27156.418 | 95.93 |
|
||
| ^3B2g | 2 | 0.5487186 | 14.93139 | 120429.813 | 39.49 |
|
||
| ^3B2g | 3 | 1.1489250 | 31.26384 | 252159.892 | 2.96 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.1379050 | 3.75259 | 30266.650 | 80.10 |
|
||
| ^1B3g | 2 | 0.6328611 | 17.22103 | 138896.946 | 20.06 |
|
||
| ^1B3g | 3 | 1.1296955 | 30.74058 | 247939.494 | 0.78 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.1237337 | 3.36697 | 27156.418 | 95.93 |
|
||
| ^3B3g | 2 | 0.5487186 | 14.93139 | 120429.813 | 39.49 |
|
||
| ^3B3g | 3 | 1.1489250 | 31.26384 | 252159.892 | 2.96 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.2803625 | 7.62905 | 61532.455 | 0.02 |
|
||
| ^1Au | 2 | 0.7592107 | 20.65917 | 166627.478 | 0.09 |
|
||
| ^1Au | 3 | 1.4019542 | 38.14911 | 307693.375 | 95.76 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.2821922 | 7.67884 | 61934.026 | 0.08 |
|
||
| ^3Au | 2 | 0.6704882 | 18.24491 | 147155.140 | 0.31 |
|
||
| ^3Au | 3 | 1.3578555 | 36.94913 | 298014.840 | 98.68 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -198.8093575642
|
||
2 ^1Ag -198.8060553622
|
||
3 ^1Ag -198.3970744757
|
||
1 ^3Ag -198.2307566982
|
||
2 ^3Ag -197.7440330036
|
||
3 ^3Ag -197.6660979222
|
||
1 ^1B3u -198.9911114284
|
||
2 ^1B3u -198.3940101218
|
||
3 ^1B3u -197.9341640819
|
||
1 ^3B3u -199.0238185423
|
||
2 ^3B3u -198.4662189944
|
||
3 ^3B3u -197.9728568205
|
||
1 ^1B2u -198.9911114284
|
||
2 ^1B2u -198.3940101218
|
||
3 ^1B2u -197.9341640819
|
||
1 ^3B2u -199.0238185423
|
||
2 ^3B2u -198.4662189944
|
||
3 ^3B2u -197.9728568205
|
||
1 ^1B1g -198.8093582082
|
||
2 ^1B1g -198.3058223187
|
||
3 ^1B1g -197.6134358600
|
||
1 ^3B1g -198.8143436548
|
||
2 ^3B1g -198.3911825247
|
||
3 ^3B1g -197.6660979216
|
||
1 ^1B1u -198.5672495300
|
||
2 ^1B1u -198.3197745784
|
||
3 ^1B1u -198.2791999635
|
||
1 ^3B1u -198.9714647296
|
||
2 ^3B1u -198.7954878237
|
||
3 ^3B1u -198.1133226315
|
||
1 ^1B2g -198.9410802315
|
||
2 ^1B2g -198.4461241835
|
||
3 ^1B2g -197.9492897733
|
||
1 ^3B2g -198.9552514933
|
||
2 ^3B2g -198.5302666317
|
||
3 ^3B2g -197.9300602235
|
||
1 ^1B3g -198.9410802315
|
||
2 ^1B3g -198.4461241835
|
||
3 ^1B3g -197.9492897733
|
||
1 ^3B3g -198.9552514933
|
||
2 ^3B3g -198.5302666317
|
||
3 ^3B3g -197.9300602235
|
||
1 ^1Au -198.7986227429
|
||
2 ^1Au -198.3197745784
|
||
3 ^1Au -197.6770310538
|
||
1 ^3Au -198.7967930525
|
||
2 ^3Au -198.4084970814
|
||
3 ^3Au -197.7211297053
|
||
|
||
|
||
Total SCF energy: -198.6433114619
|
||
Total RSTAR energy: -199.0789852395
|
||
Total CC3 energy: -199.0940825401
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.1757487 | 4.78236 | 38572.373 | 0.03 |
|
||
| ^1Ag | 2 | 0.1806661 | 4.91617 | 39651.615 | 0.07 |
|
||
| ^1Ag | 3 | 0.5834491 | 15.87646 | 128052.283 | 9.46 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.8481641 | 23.07972 | 186150.495 | 97.06 |
|
||
| ^3Ag | 2 | 1.3050740 | 35.51287 | 286430.642 | 44.53 |
|
||
| ^3Ag | 3 | 1.3332385 | 36.27926 | 292612.020 | 93.26 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.0831339 | 2.26219 | 18245.775 | 82.78 |
|
||
| ^1B3u | 2 | 0.5864788 | 15.95890 | 128717.207 | 15.26 |
|
||
| ^1B3u | 3 | 1.0297817 | 28.02178 | 226010.947 | 0.58 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.0550165 | 1.49708 | 12074.733 | 96.53 |
|
||
| ^3B3u | 2 | 0.5099078 | 13.87530 | 111911.831 | 30.38 |
|
||
| ^3B3u | 3 | 0.9874645 | 26.87028 | 216723.403 | 1.62 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.0831339 | 2.26219 | 18245.775 | 82.78 |
|
||
| ^1B2u | 2 | 0.5864788 | 15.95890 | 128717.207 | 15.26 |
|
||
| ^1B2u | 3 | 1.0297817 | 28.02178 | 226010.947 | 0.58 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.0550165 | 1.49708 | 12074.733 | 96.53 |
|
||
| ^3B2u | 2 | 0.5099078 | 13.87530 | 111911.831 | 30.38 |
|
||
| ^3B2u | 3 | 0.9874645 | 26.87028 | 216723.403 | 1.62 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.1757474 | 4.78233 | 38572.089 | 0.02 |
|
||
| ^1B1g | 2 | 0.5847679 | 15.91235 | 128341.727 | 0.04 |
|
||
| ^1B1g | 3 | 1.4577843 | 39.66833 | 319946.677 | 91.14 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.1683681 | 4.58153 | 36952.535 | 0.06 |
|
||
| ^3B1g | 2 | 0.5005247 | 13.61997 | 109852.477 | 0.13 |
|
||
| ^3B1g | 3 | 1.4037815 | 38.19884 | 308094.425 | 97.04 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.4847722 | 13.19132 | 106395.205 | 89.00 |
|
||
| ^1B1u | 2 | 0.5683312 | 15.46508 | 124734.277 | 0.04 |
|
||
| ^1B1u | 3 | 0.6366213 | 17.32335 | 139722.224 | 8.24 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.1159762 | 3.15587 | 25453.836 | 99.56 |
|
||
| ^3B1u | 2 | 0.1923013 | 5.23278 | 42205.253 | 0.79 |
|
||
| ^3B1u | 3 | 0.9571518 | 26.04543 | 210070.543 | 93.81 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.1239756 | 3.37355 | 27209.493 | 71.69 |
|
||
| ^1B2g | 2 | 0.5426814 | 14.76711 | 119104.797 | 26.46 |
|
||
| ^1B2g | 3 | 1.0189494 | 27.72702 | 223633.546 | 0.59 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.1163765 | 3.16676 | 25541.679 | 93.44 |
|
||
| ^3B2g | 2 | 0.4517840 | 12.29367 | 99155.121 | 49.33 |
|
||
| ^3B2g | 3 | 1.0348434 | 28.15952 | 227121.868 | 2.03 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.1239756 | 3.37355 | 27209.493 | 71.69 |
|
||
| ^1B3g | 2 | 0.5426814 | 14.76711 | 119104.797 | 26.46 |
|
||
| ^1B3g | 3 | 1.0189494 | 27.72702 | 223633.546 | 0.59 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.1163765 | 3.16676 | 25541.679 | 93.44 |
|
||
| ^3B3g | 2 | 0.4517840 | 12.29367 | 99155.121 | 49.33 |
|
||
| ^3B3g | 3 | 1.0348434 | 28.15952 | 227121.868 | 2.03 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.1887982 | 5.13746 | 41436.405 | 0.02 |
|
||
| ^1Au | 2 | 0.5683301 | 15.46505 | 124734.034 | 0.04 |
|
||
| ^1Au | 3 | 1.3973382 | 38.02351 | 306680.290 | 93.86 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.1907489 | 5.19054 | 41864.539 | 0.07 |
|
||
| ^3Au | 2 | 0.4786213 | 13.02395 | 105045.239 | 0.13 |
|
||
| ^3Au | 3 | 1.3524906 | 36.80314 | 296837.380 | 98.04 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -198.9183338741
|
||
2 ^1Ag -198.9134164894
|
||
3 ^1Ag -198.5106334023
|
||
1 ^3Ag -198.2459184683
|
||
2 ^3Ag -197.7890084968
|
||
3 ^3Ag -197.7608440664
|
||
1 ^1B3u -199.0109486720
|
||
2 ^1B3u -198.5076037871
|
||
3 ^1B3u -198.0643008840
|
||
1 ^3B3u -199.0390660092
|
||
2 ^3B3u -198.5841747129
|
||
3 ^3B3u -198.1066180497
|
||
1 ^1B2u -199.0109486720
|
||
2 ^1B2u -198.5076037871
|
||
3 ^1B2u -198.0643008840
|
||
1 ^3B2u -199.0390660092
|
||
2 ^3B2u -198.5841747129
|
||
3 ^3B2u -198.1066180497
|
||
1 ^1B1g -198.9183351711
|
||
2 ^1B1g -198.5093145981
|
||
3 ^1B1g -197.6362982052
|
||
1 ^3B1g -198.9257143994
|
||
2 ^3B1g -198.5935578198
|
||
3 ^3B1g -197.6903010363
|
||
1 ^1B1u -198.6093103139
|
||
2 ^1B1u -198.5257513499
|
||
3 ^1B1u -198.4574612417
|
||
1 ^3B1u -198.9781063284
|
||
2 ^3B1u -198.9017812573
|
||
3 ^3B1u -198.1369307091
|
||
1 ^1B2g -198.9701069674
|
||
2 ^1B2g -198.5514011507
|
||
3 ^1B2g -198.0751331229
|
||
1 ^3B2g -198.9777060878
|
||
2 ^3B2g -198.6422985625
|
||
3 ^3B2g -198.0592391564
|
||
1 ^1B3g -198.9701069674
|
||
2 ^1B3g -198.5514011507
|
||
3 ^1B3g -198.0751331229
|
||
1 ^3B3g -198.9777060878
|
||
2 ^3B3g -198.6422985625
|
||
3 ^3B3g -198.0592391564
|
||
1 ^1Au -198.9052843848
|
||
2 ^1Au -198.5257524606
|
||
3 ^1Au -197.6967443109
|
||
1 ^3Au -198.9033336614
|
||
2 ^3Au -198.6154612099
|
||
3 ^3Au -197.7415919087
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 1519.726 318.139
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 10:08:45 2019
|
||
Host name : nazare089.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 25 minutes 20 seconds
|
||
Total wall time used in DALTON: 5 minutes 18 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 10:08:45 2019
|
||
Host name : nazare089.cluster
|