16309 lines
671 KiB
Plaintext
16309 lines
671 KiB
Plaintext
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
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( Web site: http://daltonprogram.org )
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----------------------------------------------------------------------------
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NOTE:
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Dalton is an experimental code for the evaluation of molecular
|
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properties using (MC)SCF, DFT, CI, and CC wave functions.
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The authors accept no responsibility for the performance of
|
||
the code or for the correctness of the results.
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||
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The code (in whole or part) is provided under a licence and
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is not to be reproduced for further distribution without
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the written permission of the authors or their representatives.
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See the home page "http://daltonprogram.org" for further information.
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If results obtained with this code are published,
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the appropriate citations would be both of:
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K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
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L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
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P. Dahle, E. K. Dalskov, U. Ekstroem,
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T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
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L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
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||
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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||
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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||
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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P. Joergensen, J. Kauczor, S. Kirpekar,
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T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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||
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
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O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
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Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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Ove Christiansen, Aarhus University, Denmark (CC module)
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Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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||
Kasper Hald, Aarhus University, Denmark (CC module)
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Asger Halkier, Aarhus University, Denmark (CC module)
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Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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||
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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||
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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||
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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||
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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||
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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||
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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||
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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||
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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||
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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||
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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||
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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||
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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||
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Anders Osted, Copenhagen University, Denmark (QM/MM)
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Martin J. Packer, University of Sheffield, UK (SOPPA)
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Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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||
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
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||
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
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||
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
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||
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
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||
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
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||
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
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||
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
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||
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
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||
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
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||
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
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||
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
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Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
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||
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
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||
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
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Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
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||
David P. Tew, University of Bristol, England (CCSD(R12))
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||
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
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||
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
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Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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--------------------------------------------------------------------------------
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Date and time (Linux) : Wed Oct 9 11:13:43 2019
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Host name : nazare073.cluster
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* Work memory size : 6400000000 = 47.684 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/F2/TZ-FC
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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Compilation information
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-----------------------
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Who compiled | blondel-a
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Host | jaws.cluster
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System | Linux-3.10.0-862.9.1.el7.x86_64
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||
CMake generator | Unix Makefiles
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||
Processor | x86_64
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||
64-bit integers | ON
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||
MPI | OFF
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||
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/ifort
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Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/icc
|
||
C compiler version | icc (ICC) 18.0.3 20180410
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||
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/icpc
|
||
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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|
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Content of the .mol file
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----------------------------
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BASIS
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cc-pVTZ
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N2/Scan
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Dalton Run w/o symmetry
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AtomTypes=1 Charge=0 Cartesian
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||
Charge=9.0 Atoms=2
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F 0.0000000 0.0000000000 0.000
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F 0.00000000 0.0000000000 1.100
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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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Overall default print level: 0
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Print level for DALTON.STAT: 1
|
||
|
||
HERMIT 1- and 2-electron integral sections will be executed
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||
"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
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--------------------------------------------------------------------------------
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****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: N2/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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Atomic type no. 1
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--------------------
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Nuclear charge: 9.00000
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Number of symmetry independent centers: 2
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 9 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
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SYMADD: Requested addition of symmetry
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--------------------------------------
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Symmetry test threshold: 5.00E-06
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|
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@ The molecule is centered at center of mass and rotated
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@ so principal axes of inertia are along coordinate axes.
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|
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Symmetry class found: D(oo,h)
|
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|
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Symmetry Independent Centres
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----------------------------
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9 : 0.00000000 0.00000000 0.55000000 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-pVTZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
F 2 9.0000 47 35 [10s5p2d1f|4s3p2d1f]
|
||
----------------------------------------------------------------------
|
||
total: 2 18.0000 94 70
|
||
----------------------------------------------------------------------
|
||
Cartesian basis used.
|
||
(Note that d, f, ... atomic GTOs are not all normalized.)
|
||
|
||
Threshold for neglecting AO integrals: 1.00D-12
|
||
|
||
|
||
Cartesian Coordinates (a.u.)
|
||
----------------------------
|
||
|
||
Total number of coordinates: 6
|
||
F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.5500000000
|
||
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.5500000000
|
||
|
||
|
||
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: 0.582095 0.000000
|
||
|
||
|
||
Max interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr)
|
||
between atoms 2 and 1, "F _2" and "F _1".
|
||
|
||
Min YX interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr)
|
||
|
||
@ WARNING: Number of short HX and YX bond lengths: 0 1
|
||
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
|
||
@ WARNING: but "Angstrom" was not specified in .mol file
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: F _2 F _1 0.582095
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 3.218657 0.000000 1.000000 0.000000
|
||
IC 3.218657 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 157015.48 MHz ( 5.237473 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 73.636363636364 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 16 8 8 3 16 8 8 3
|
||
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 F s 1 + 2
|
||
2 F s 3 + 4
|
||
3 F s 5 + 6
|
||
4 F s 7 + 8
|
||
5 F pz 13 - 14
|
||
6 F pz 19 - 20
|
||
7 F pz 25 - 26
|
||
8 F dxx 27 + 28
|
||
9 F dyy 33 + 34
|
||
10 F dzz 37 + 38
|
||
11 F dxx 39 + 40
|
||
12 F dyy 45 + 46
|
||
13 F dzz 49 + 50
|
||
14 F fxxz 55 - 56
|
||
15 F fyyz 65 - 66
|
||
16 F fzzz 69 - 70
|
||
|
||
|
||
Symmetry B3u( 2)
|
||
|
||
17 F px 9 + 10
|
||
18 F px 15 + 16
|
||
19 F px 21 + 22
|
||
20 F dxz 31 - 32
|
||
21 F dxz 43 - 44
|
||
22 F fxxx 51 + 52
|
||
23 F fxyy 57 + 58
|
||
24 F fxzz 61 + 62
|
||
|
||
|
||
Symmetry B2u( 3)
|
||
|
||
25 F py 11 + 12
|
||
26 F py 17 + 18
|
||
27 F py 23 + 24
|
||
28 F dyz 35 - 36
|
||
29 F dyz 47 - 48
|
||
30 F fxxy 53 + 54
|
||
31 F fyyy 63 + 64
|
||
32 F fyzz 67 + 68
|
||
|
||
|
||
Symmetry B1g( 4)
|
||
|
||
33 F dxy 29 + 30
|
||
34 F dxy 41 + 42
|
||
35 F fxyz 59 - 60
|
||
|
||
|
||
Symmetry B1u( 5)
|
||
|
||
36 F s 1 - 2
|
||
37 F s 3 - 4
|
||
38 F s 5 - 6
|
||
39 F s 7 - 8
|
||
40 F pz 13 + 14
|
||
41 F pz 19 + 20
|
||
42 F pz 25 + 26
|
||
43 F dxx 27 - 28
|
||
44 F dyy 33 - 34
|
||
45 F dzz 37 - 38
|
||
46 F dxx 39 - 40
|
||
47 F dyy 45 - 46
|
||
48 F dzz 49 - 50
|
||
49 F fxxz 55 + 56
|
||
50 F fyyz 65 + 66
|
||
51 F fzzz 69 + 70
|
||
|
||
|
||
Symmetry B2g( 6)
|
||
|
||
52 F px 9 - 10
|
||
53 F px 15 - 16
|
||
54 F px 21 - 22
|
||
55 F dxz 31 + 32
|
||
56 F dxz 43 + 44
|
||
57 F fxxx 51 - 52
|
||
58 F fxyy 57 - 58
|
||
59 F fxzz 61 - 62
|
||
|
||
|
||
Symmetry B3g( 7)
|
||
|
||
60 F py 11 - 12
|
||
61 F py 17 - 18
|
||
62 F py 23 - 24
|
||
63 F dyz 35 + 36
|
||
64 F dyz 47 + 48
|
||
65 F fxxy 53 - 54
|
||
66 F fyyy 63 - 64
|
||
67 F fyzz 67 - 68
|
||
|
||
|
||
Symmetry Au ( 8)
|
||
|
||
68 F dxy 29 - 30
|
||
69 F dxy 41 - 42
|
||
70 F fxyz 59 + 60
|
||
|
||
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
|
||
|
||
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
|
||
|
||
|
||
.---------------------------------------.
|
||
| Starting in Integral Section (HERMIT) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
***************************************************************************************
|
||
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
||
***************************************************************************************
|
||
|
||
|
||
|
||
*************************************************************************
|
||
****************** Output from HERMIT input processing ******************
|
||
*************************************************************************
|
||
|
||
|
||
Default print level: 1
|
||
|
||
* Nuclear model: Point charge
|
||
|
||
Calculation of one- and two-electron Hamiltonian integrals.
|
||
|
||
The following one-electron property integrals are calculated as requested:
|
||
- overlap integrals
|
||
- dipole length integrals
|
||
- Geometrical derivatives of overlap integrals
|
||
- Geometrical derivatives of one-electron Hamiltonian integrals
|
||
|
||
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
|
||
|
||
************************************************************************
|
||
************************** Output from HERINT **************************
|
||
************************************************************************
|
||
|
||
|
||
|
||
Nuclear contribution to dipole moments
|
||
--------------------------------------
|
||
|
||
All dipole components are zero by symmetry
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 405067 ( 13.1% )
|
||
HERMIT - Megabytes written: 4.644
|
||
|
||
Time used in TWOINT is 0.34 seconds
|
||
Total CPU time used in HERMIT: 0.36 seconds
|
||
Total wall time used in HERMIT: 0.09 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
|
||
-26.697100 -2.324710 -0.502269
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-1.035475
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-1.035475
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-26.497319 -1.208242 -0.140761
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.424525
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.424525
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 11:13:43 2019
|
||
Host name : nazare073.cluster
|
||
|
||
Title lines from ".mol" input file:
|
||
N2/Scan
|
||
Dalton Run w/o symmetry
|
||
|
||
Print level on unit LUPRI = 2 is 0
|
||
Print level on unit LUW4 = 2 is 5
|
||
|
||
@ (Integral direct) CC calculation.
|
||
|
||
@ This is a combination run starting with
|
||
@ a restricted, closed shell Hartree-Fock calculation
|
||
|
||
|
||
Initial molecular orbitals are obtained according to
|
||
".MOSTART EHT " input option
|
||
|
||
Wave function specification
|
||
============================
|
||
|
||
For the specification of the Coupled Cluster: see later.
|
||
|
||
@ Wave function type --- CC ---
|
||
@ Number of closed shell electrons 18
|
||
@ Number of electrons in active shells 0
|
||
@ Total charge of the molecule 0
|
||
|
||
@ Spin multiplicity and 2 M_S 1 0
|
||
@ Total number of symmetries 8 (point group: D2h)
|
||
@ Reference state symmetry 1 (irrep name : Ag )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
|
||
@ | Ag B3u B2u B1g B1u B2g B3g Au
|
||
--- | --- --- --- --- --- --- --- ---
|
||
@ Total number of orbitals 70 | 16 8 8 3 16 8 8 3
|
||
@ Number of basis functions 70 | 16 8 8 3 16 8 8 3
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
|
||
-Implicit frozen core calculation
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 18 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
@ 1 -191.980090677 8.75D+00 -1.92D+02 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.910739
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -193.902194315 2.49D+00 -1.92D+00 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.895837
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -194.097400519 1.02D+00 -1.95D-01 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.923311
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -194.125428178 1.20D-01 -2.80D-02 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.915002
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -194.126638149 2.89D-02 -1.21D-03 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.915504
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -194.126684810 2.96D-03 -4.67D-05 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.915326
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -194.126685283 5.74D-04 -4.73D-07 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.915345
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -194.126685292 2.53D-05 -8.83D-09 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.915340
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -194.126685292 2.07D-06 -2.11D-11 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.915340
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 10 -194.126685292 2.48D-07 -2.27D-13 3 1 1 0 2 1 1 0
|
||
|
||
@ *** DIIS converged in 10 iterations !
|
||
@ Converged SCF energy, gradient: -194.126685291993 2.48D-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 -26.67806866 -3.19850764 -1.27699603 0.67940493 0.75088385
|
||
1.70638923 2.40797214 3.28311816 5.60514942 6.71141432
|
||
7.10142356 8.61694290 9.86702282 14.30785953 17.39155284
|
||
22.56622782
|
||
|
||
2 B3u -1.73338732 0.60536886 2.57245589 3.36029810 6.41996087
|
||
7.61845382 8.40799118 10.46715453
|
||
|
||
3 B2u -1.73338732 0.60536886 2.57245589 3.36029810 6.41996087
|
||
7.61845382 8.40799118 10.46715453
|
||
|
||
4 B1g 1.70638923 6.71141432 8.61694290
|
||
|
||
5 B1u -26.58765470 -1.22990174 0.55435554 1.51809968 2.44459921
|
||
2.76799561 3.84766660 5.36857643 8.35696167 8.70938116
|
||
9.76621674 10.74079141 10.97816344 19.47959052 22.41629446
|
||
96.95419419
|
||
|
||
6 B2g -0.14534177 1.05101893 3.30527687 5.16959918 8.11803086
|
||
8.21405948 10.07014740 15.23928039
|
||
|
||
7 B3g -0.14534177 1.05101893 3.30527687 5.16959918 8.11803086
|
||
8.21405948 10.07014740 15.23928039
|
||
|
||
8 Au 2.76799561 8.35696167 10.97816344
|
||
|
||
E(LUMO) : 0.55435554 au (symmetry 5)
|
||
- E(HOMO) : -0.14534177 au (symmetry 6)
|
||
------------------------------------------
|
||
gap : 0.69969731 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.156 0.031
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -194.126685291993
|
||
@ Nuclear repulsion: 73.636363636364
|
||
@ Electronic energy: -267.763048928357
|
||
|
||
@ Final gradient norm: 0.000000248006
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 11:13:43 2019
|
||
Host name : nazare073.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 0.7014 -0.0709 0.0298 -0.0742 -0.0009 0.0000 -0.1001
|
||
2 F :s -0.0017 0.6203 0.3205 0.0110 -0.1272 0.0000 -0.6909
|
||
3 F :s 0.0082 -0.0312 -0.0019 0.3943 -0.3451 -0.0000 0.9638
|
||
4 F :s -0.0026 -0.1730 0.1258 -1.7170 0.4642 -0.0000 -0.7266
|
||
5 F :pz -0.0205 -0.6474 0.7909 0.2302 0.1471 0.0000 0.3802
|
||
6 F :pz 0.0138 0.2592 -0.1831 0.2367 0.1721 -0.0000 -0.7666
|
||
7 F :pz 0.0081 0.2065 -0.1865 -0.4606 -1.7342 0.0000 1.2635
|
||
8 F :dxx -0.0004 -0.0083 0.0093 0.0487 -0.0173 -0.0084 0.0898
|
||
9 F :dyy -0.0004 -0.0083 0.0093 0.0487 -0.0173 0.0084 0.0898
|
||
10 F :dzz 0.0015 0.0243 -0.0192 0.0436 -0.0325 -0.0000 0.0205
|
||
11 F :dxx 0.0017 -0.0177 0.0084 0.2918 -0.1849 -0.2749 0.6248
|
||
12 F :dyy 0.0017 -0.0177 0.0084 0.2918 -0.1849 0.2749 0.6248
|
||
13 F :dzz -0.0013 -0.0196 0.0000 0.4016 -0.0656 0.0000 -0.2651
|
||
14 F :fxxz 0.0002 -0.0052 0.0012 -0.0196 -0.0143 0.0044 0.0212
|
||
15 F :fyyz 0.0002 -0.0052 0.0012 -0.0196 -0.0143 -0.0044 0.0212
|
||
16 F :fzzz 0.0001 -0.0110 0.0061 -0.0296 -0.0392 0.0000 0.1319
|
||
|
||
Orbital 8 9 10 11 12 13
|
||
1 F :s -0.5798 0.3089 0.0000 0.4844 0.0000 1.1425
|
||
2 F :s -2.5838 1.3454 0.0000 1.6986 0.0000 3.4314
|
||
3 F :s 0.4043 0.9526 -0.0000 -1.6359 -0.0000 -2.2275
|
||
4 F :s -0.4473 -1.0397 -0.0000 -0.3802 -0.0000 -0.2160
|
||
5 F :pz -1.0181 -1.6624 -0.0000 0.2982 -0.0000 0.5845
|
||
6 F :pz 1.6012 3.7423 0.0000 1.3961 0.0000 -4.6396
|
||
7 F :pz -0.0985 1.0186 0.0000 -0.8329 0.0000 -0.1684
|
||
8 F :dxx 0.0885 0.0281 0.1789 0.0057 0.3598 -0.2127
|
||
9 F :dyy 0.0885 0.0281 -0.1789 0.0057 -0.3598 -0.2127
|
||
10 F :dzz 0.1323 0.1370 -0.0000 -0.2361 -0.0000 -0.5427
|
||
11 F :dxx 0.5222 0.4560 -0.1417 -0.3538 -0.1232 -0.7646
|
||
12 F :dyy 0.5222 0.4560 0.1417 -0.3538 0.1232 -0.7646
|
||
13 F :dzz 0.8908 -1.0974 0.0000 0.3077 -0.0000 0.2728
|
||
14 F :fxxz -0.1099 -0.1061 -0.2406 -0.1186 0.2025 0.6350
|
||
15 F :fyyz -0.1099 -0.1061 0.2406 -0.1186 -0.2025 0.6350
|
||
16 F :fzzz -0.1919 -0.1959 -0.0000 -0.5169 -0.0000 0.4502
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :px 0.8045 -0.1592 -0.2663 -2.0564 -0.0000 0.5946 0.3222
|
||
2 F :px -0.1199 -0.5974 1.0829 3.3661 0.0000 -1.2838 2.6892
|
||
3 F :px -0.2088 0.7630 -0.1880 0.1914 -0.0000 -0.0420 -0.4464
|
||
4 F :dxz -0.0424 0.0311 0.0145 0.0463 -0.0000 0.7151 0.0671
|
||
5 F :dxz -0.0284 0.0137 0.7955 -0.2149 0.0000 -0.5120 -0.1269
|
||
6 F :fxxx 0.0002 0.0477 -0.0480 -0.2493 -0.1259 0.1188 -0.5107
|
||
7 F :fxyy 0.0002 0.0477 -0.0480 -0.2493 0.3778 0.1188 -0.5107
|
||
8 F :fxzz 0.0107 0.0456 -0.0807 -0.3054 -0.0000 0.1312 -0.4631
|
||
|
||
Orbital 8
|
||
1 F :px -1.6371
|
||
2 F :px 1.4653
|
||
3 F :px 0.4978
|
||
4 F :dxz 0.3054
|
||
5 F :dxz -0.5892
|
||
6 F :fxxx -0.2835
|
||
7 F :fxyy -0.2835
|
||
8 F :fxzz 0.5791
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :py 0.8045 -0.1592 -0.2663 -2.0564 -0.0000 0.5946 0.3222
|
||
2 F :py -0.1199 -0.5974 1.0829 3.3661 0.0000 -1.2838 2.6892
|
||
3 F :py -0.2088 0.7630 -0.1880 0.1914 0.0000 -0.0420 -0.4464
|
||
4 F :dyz -0.0424 0.0311 0.0145 0.0463 0.0000 0.7151 0.0671
|
||
5 F :dyz -0.0284 0.0137 0.7955 -0.2149 -0.0000 -0.5120 -0.1269
|
||
6 F :fxxy 0.0002 0.0477 -0.0480 -0.2493 0.3778 0.1188 -0.5107
|
||
7 F :fyyy 0.0002 0.0477 -0.0480 -0.2493 -0.1259 0.1188 -0.5107
|
||
8 F :fyzz 0.0107 0.0456 -0.0807 -0.3054 -0.0000 0.1312 -0.4631
|
||
|
||
Orbital 8
|
||
1 F :py -1.6371
|
||
2 F :py 1.4653
|
||
3 F :py 0.4978
|
||
4 F :dyz 0.3054
|
||
5 F :dyz -0.5892
|
||
6 F :fxxy -0.2835
|
||
7 F :fyyy -0.2835
|
||
8 F :fyzz 0.5791
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 F :dxy 0.0168 -0.3579 0.7197
|
||
2 F :dxy 0.5499 0.2834 -0.2463
|
||
3 F :fxyz -0.0087 0.4812 0.4050
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :s 0.7048 0.0021 0.0459 0.0743 0.0633 -0.0000 -0.2126
|
||
2 F :s -0.0085 0.6150 0.3893 -0.0022 -0.0964 -0.0000 -1.2499
|
||
3 F :s 0.0098 -0.0139 -0.2140 -0.7717 -0.1557 -0.0000 1.7952
|
||
4 F :s -0.0034 0.3122 13.5553 25.7048 7.4400 0.0000 -20.9676
|
||
5 F :pz -0.0233 0.4094 0.0926 -0.1892 0.0137 0.0000 -0.8612
|
||
6 F :pz 0.0164 -0.0355 -0.2052 -1.5708 0.6648 0.0000 1.1856
|
||
7 F :pz 0.0085 -0.1225 -4.3388 -6.0230 -2.0363 -0.0000 4.6668
|
||
8 F :dxx -0.0001 0.0034 -0.0162 -0.0763 -0.0267 -0.0008 0.1688
|
||
9 F :dyy -0.0001 0.0034 -0.0162 -0.0763 -0.0267 0.0008 0.1688
|
||
10 F :dzz 0.0029 -0.0063 -0.0309 -0.0425 -0.0350 0.0000 0.1099
|
||
11 F :dxx 0.0010 0.0057 -0.2515 -0.7597 -0.4629 -0.5943 1.6602
|
||
12 F :dyy 0.0010 0.0057 -0.2515 -0.7597 -0.4629 0.5943 1.6602
|
||
13 F :dzz 0.0013 -0.0166 -0.1142 -0.5465 0.2702 -0.0000 1.4484
|
||
14 F :fxxz -0.0003 -0.0000 -0.0124 0.0479 -0.0786 0.0463 -0.0722
|
||
15 F :fyyz -0.0003 -0.0000 -0.0124 0.0479 -0.0786 -0.0463 -0.0722
|
||
16 F :fzzz -0.0011 0.0022 -0.0146 0.0330 -0.0810 0.0000 -0.0640
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 F :s 0.2866 0.0000 0.2576 0.0028 0.5095
|
||
2 F :s 1.6315 0.0000 0.3526 0.2399 1.0336
|
||
3 F :s -0.8760 0.0000 -3.8106 -0.5738 -4.6067
|
||
4 F :s 7.5569 -0.0000 11.0490 -4.5871 9.8903
|
||
5 F :pz -2.1151 -0.0000 -0.7223 0.5008 -0.2660
|
||
6 F :pz 2.8960 -0.0000 2.3454 0.4342 8.3672
|
||
7 F :pz -1.1872 0.0000 -1.7751 0.8406 -2.0331
|
||
8 F :dxx 0.0178 -0.2540 -0.3632 -0.0245 -0.2282
|
||
9 F :dyy 0.0178 0.2540 -0.3632 -0.0245 -0.2282
|
||
10 F :dzz -0.3832 -0.0000 -0.2754 0.0646 -1.0038
|
||
11 F :dxx -0.9520 0.4985 -1.4398 0.4357 -1.9133
|
||
12 F :dyy -0.9520 -0.4985 -1.4398 0.4357 -1.9133
|
||
13 F :dzz -0.4539 0.0000 -2.0720 -0.1222 -2.3017
|
||
14 F :fxxz -0.2892 -0.4108 0.1191 -0.5760 -0.9328
|
||
15 F :fyyz -0.2892 0.4108 0.1191 -0.5760 -0.9328
|
||
16 F :fzzz -0.1846 -0.0000 0.2569 0.1753 -0.6124
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :px 0.7371 0.3895 -0.9175 2.7936 -0.0000 0.7704 -0.9772
|
||
2 F :px 0.1114 0.3962 -2.7320 -9.0623 0.0000 1.0526 9.4921
|
||
3 F :px 0.5958 -2.3407 -1.1212 -0.6508 0.0000 0.6414 -0.1800
|
||
4 F :dxz 0.0141 0.0162 0.1031 0.2028 -0.0000 0.0394 -0.2716
|
||
5 F :dxz -0.0183 0.3723 2.9283 2.9580 -0.0000 -2.0527 -2.5335
|
||
6 F :fxxx 0.0019 -0.0393 -0.0061 0.3476 -0.1742 0.1040 -0.8302
|
||
7 F :fxyy 0.0019 -0.0393 -0.0061 0.3476 0.5226 0.1040 -0.8302
|
||
8 F :fxzz 0.0011 -0.0782 -0.2155 0.0723 0.0000 0.8565 -0.2222
|
||
|
||
Orbital 8
|
||
1 F :px 2.1863
|
||
2 F :px -0.7263
|
||
3 F :px -0.1291
|
||
4 F :dxz -1.6831
|
||
5 F :dxz -1.3499
|
||
6 F :fxxx 0.1986
|
||
7 F :fxyy 0.1986
|
||
8 F :fxzz 1.0715
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :py 0.7371 0.3895 -0.9175 2.7936 -0.0000 0.7704 -0.9772
|
||
2 F :py 0.1114 0.3962 -2.7320 -9.0623 0.0000 1.0526 9.4921
|
||
3 F :py 0.5958 -2.3407 -1.1212 -0.6508 0.0000 0.6414 -0.1800
|
||
4 F :dyz 0.0141 0.0162 0.1031 0.2028 -0.0000 0.0394 -0.2716
|
||
5 F :dyz -0.0183 0.3723 2.9283 2.9580 -0.0000 -2.0527 -2.5335
|
||
6 F :fxxy 0.0019 -0.0393 -0.0061 0.3476 0.5226 0.1040 -0.8302
|
||
7 F :fyyy 0.0019 -0.0393 -0.0061 0.3476 -0.1742 0.1040 -0.8302
|
||
8 F :fyzz 0.0011 -0.0782 -0.2155 0.0723 0.0000 0.8565 -0.2222
|
||
|
||
Orbital 8
|
||
1 F :py 2.1863
|
||
2 F :py -0.7263
|
||
3 F :py -0.1291
|
||
4 F :dyz -1.6831
|
||
5 F :dyz -1.3499
|
||
6 F :fxxy 0.1986
|
||
7 F :fyyy 0.1986
|
||
8 F :fyzz 1.0715
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 F :dxy 0.0016 -0.5080 0.7982
|
||
2 F :dxy 1.1886 0.9969 0.4051
|
||
3 F :fxyz -0.0925 -0.8216 -1.1639
|
||
|
||
Total CPU time used in SIRIUS : 0.20 seconds
|
||
Total wall time used in SIRIUS : 0.04 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 11:13:43 2019
|
||
Host name : nazare073.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
NOTE: 1 warnings have been issued.
|
||
Check output, result, and error files for "WARNING".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
I am freezing!
|
||
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.6781
|
||
Freezing HF-orbital 36 of symmetry 5 and with orbital energy -26.5877
|
||
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 68
|
||
Number of t2 amplitudes : 12107
|
||
Total number of amplitudes in ccsd : 12175
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -194.6018205488145156
|
||
Iter. 1: Coupled cluster CC2 energy : -194.6017915971885657
|
||
Iter. 2: Coupled cluster CC2 energy : -194.6032009235408111
|
||
Iter. 3: Coupled cluster CC2 energy : -194.6033393266654343
|
||
Iter. 4: Coupled cluster CC2 energy : -194.6033206970510889
|
||
Iter. 5: Coupled cluster CC2 energy : -194.6033205468561960
|
||
Iter. 6: Coupled cluster CC2 energy : -194.6033210117286103
|
||
Iter. 7: Coupled cluster CC2 energy : -194.6033210414041434
|
||
Iter. 8: Coupled cluster CC2 energy : -194.6033210353469372
|
||
|
||
CC2 energy converged to within 0.10D-07 is -194.603321035347
|
||
Final 2-norm of the CC vector function: 5.37814738D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -194.1266852920
|
||
|
||
Total MP2 energy: -194.6018205488
|
||
|
||
Total CC2 energy: -194.6033210353
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+--------------------------+
|
||
! CC2 Excitation Energies !
|
||
+--------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12175
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 62
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7778541513 21.1664881692
|
||
2 0.9390851587 25.5538070591
|
||
3 1.3275234007 36.1237493049
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -193.825466884090389
|
||
@@ 1 2 -193.664235876652697
|
||
@@ 1 3 -193.275797634619124
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1665 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5632 %
|
||
|
||
Double Excitation Contribution : 1.4368 %
|
||
|
||
||T1||/||T2|| : 8.2823
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 55 | | 0.701343 |
|
||
| 7 7 | 1 1 | 62 | | -0.701341 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.039045 |
|
||
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.039045 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9934
|
||
|
||
Printed all single excitations greater than 0.198558
|
||
|
||
Printed all double excitations greater than 0.023974
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.5538 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6306 %
|
||
|
||
Double Excitation Contribution : 2.3694 %
|
||
|
||
||T1||/||T2|| : 6.4191
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 55 | | 0.678838 |
|
||
| 7 7 | 1 1 | 62 | | 0.678837 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.043531 |
|
||
| 7 6 7 6 | 1 1 1 1 | 62 55 | 1946 | 0.071102 |
|
||
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | 0.043534 |
|
||
| 3 2 7 6 | 1 1 1 1 | 63 56 | 8028 | 0.035509 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9653
|
||
|
||
Printed all single excitations greater than 0.197616
|
||
|
||
Printed all double excitations greater than 0.030786
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.1237 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.4546 %
|
||
|
||
Double Excitation Contribution : 9.5454 %
|
||
|
||
||T1||/||T2|| : 3.0783
|
||
|
||
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 | 41 | | -0.927245 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 6 5 | 1 1 1 1 | 55 41 | 1526 | -0.087944 |
|
||
| 7 5 7 5 | 1 1 1 1 | 62 41 | 1932 | -0.087943 |
|
||
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.162090 |
|
||
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.162096 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9632
|
||
|
||
Printed all single excitations greater than 0.190215
|
||
|
||
Printed all double excitations greater than 0.061791
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 24282
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 62
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7093494323 19.3023799409
|
||
2 0.7441088177 20.2482309329
|
||
3 1.2675007697 34.4904504303
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -193.893971603067854
|
||
@@ 1 2 -193.859212217631750
|
||
@@ 1 3 -193.335820265660885
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3024 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5909 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2124 % / 0.1967 %
|
||
|
||
||T1||/||T2|| : 15.6022
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 55 | | 0.699581 |
|
||
| 7 7 | 1 1 | 62 | | 0.699581 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | 0.026690 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9897
|
||
|
||
|
||
Printed all single excitations greater than 0.199590
|
||
|
||
|
||
Printed all double excitations greater than 0.012792
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2482 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5028 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1393 % / 0.3579 %
|
||
|
||
||T1||/||T2|| : 14.1459
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 55 | | 0.704001 |
|
||
| 7 7 | 1 1 | 62 | | -0.704001 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | 0.031094 |
|
||
| 3 2 7 6 | 1 1 1 1 | 63 56 | (-) 8028 | 0.014112 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9962
|
||
|
||
|
||
Printed all single excitations greater than 0.199502
|
||
|
||
|
||
Printed all double excitations greater than 0.014103
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.4905 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7734 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3452 % / 0.8814 %
|
||
|
||
||T1||/||T2|| : 8.9735
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | -0.396297 |
|
||
| 5 5 | 1 1 | 41 | | -0.888934 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 6 5 | 1 1 1 1 | 55 41 | (+) 1526 | -0.026256 |
|
||
| 6 5 6 5 | 1 1 1 1 | 55 41 | (-) 1526 | -0.039812 |
|
||
| 7 5 7 5 | 1 1 1 1 | 62 41 | (+) 1932 | -0.026256 |
|
||
| 7 5 7 5 | 1 1 1 1 | 62 41 | (-) 1932 | -0.039812 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
|
||
Printed all single excitations greater than 0.198770
|
||
|
||
|
||
Printed all double excitations greater than 0.022151
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11448
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 38
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3334165195 9.0727250134
|
||
2 1.2472483239 33.9393533472
|
||
3 1.3685404453 37.2398798638
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -194.269904515869570
|
||
@@ 2 2 -193.356072711434791
|
||
@@ 2 3 -193.234780590051201
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0727 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9345 %
|
||
|
||
Double Excitation Contribution : 3.0655 %
|
||
|
||
||T1||/||T2|| : 5.6232
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 38 | | 0.982948 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | 0.040901 |
|
||
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | 0.095122 |
|
||
| 5 5 6 5 | 9 7 1 1 | 46 47 | 2530 | 0.035186 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | 0.080413 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9923
|
||
|
||
Printed all single excitations greater than 0.196911
|
||
|
||
Printed all double excitations greater than 0.035017
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.9394 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0697 %
|
||
|
||
Double Excitation Contribution : 3.9303 %
|
||
|
||
||T1||/||T2|| : 4.9440
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 2 1 | 39 | | -0.976790 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.041165 |
|
||
| 5 5 6 5 | 10 9 1 1 | 47 49 | 2639 | -0.081739 |
|
||
| 8 5 7 5 | 3 9 1 1 | 54 49 | 2646 | -0.062576 |
|
||
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.084989 |
|
||
| 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | -0.051943 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9881
|
||
|
||
Printed all single excitations greater than 0.196030
|
||
|
||
Printed all double excitations greater than 0.039650
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.2399 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8976 %
|
||
|
||
Double Excitation Contribution : 4.1024 %
|
||
|
||
||T1||/||T2|| : 4.8349
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 8 | | -0.972606 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 4 10 1 1 | 4 10 | 490 | -0.057216 |
|
||
| 5 1 6 1 | 8 10 1 1 | 45 10 | 531 | -0.079084 |
|
||
| 8 1 7 1 | 1 10 1 1 | 52 10 | 538 | -0.075017 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9804
|
||
|
||
Printed all single excitations greater than 0.195855
|
||
|
||
Printed all double excitations greater than 0.040509
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 22842
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 38
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3148661862 8.5679447664
|
||
2 1.2083157842 32.8799450521
|
||
3 1.3532419597 36.8235868950
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -194.288454849183125
|
||
@@ 2 2 -193.395005251099008
|
||
@@ 2 3 -193.250079075626360
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5679 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0212 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3095 % / 0.6692 %
|
||
|
||
||T1||/||T2|| : 10.0583
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 38 | | 0.991566 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | -0.041956 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | 0.034917 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | -0.039854 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9939
|
||
|
||
|
||
Printed all single excitations greater than 0.199019
|
||
|
||
|
||
Printed all double excitations greater than 0.019787
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.8799 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0056 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3027 % / 0.6917 %
|
||
|
||
||T1||/||T2|| : 9.9784
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 2 1 | 39 | | 0.972643 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | -0.024342 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | 0.022726 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | -0.021484 |
|
||
| 5 5 6 5 | 10 9 1 1 | 47 49 | (-) 2639 | -0.030165 |
|
||
| 8 5 7 5 | 3 9 1 1 | 54 49 | (+) 2646 | 0.023366 |
|
||
| 8 5 7 5 | 3 9 1 1 | 54 49 | (-) 2646 | -0.030327 |
|
||
| 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | -0.022399 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
|
||
Printed all single excitations greater than 0.199003
|
||
|
||
|
||
Printed all double excitations greater than 0.019943
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.8236 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6865 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3512 % / 0.9623 %
|
||
|
||
||T1||/||T2|| : 8.6678
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 8 | | 0.970553 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 6 1 | 8 10 1 1 | 45 10 | (+) 531 | 0.025836 |
|
||
| 5 1 6 1 | 8 10 1 1 | 45 10 | (-) 531 | -0.040519 |
|
||
| 8 1 7 1 | 1 10 1 1 | 52 10 | (+) 538 | 0.029652 |
|
||
| 8 1 7 1 | 1 10 1 1 | 52 10 | (-) 538 | -0.036981 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9729
|
||
|
||
|
||
Printed all single excitations greater than 0.198682
|
||
|
||
|
||
Printed all double excitations greater than 0.022922
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11448
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 41
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3334164616 9.0727234386
|
||
2 1.2472483797 33.9393548662
|
||
3 1.3685404586 37.2398802249
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -194.269904573744356
|
||
@@ 3 2 -193.356072655612536
|
||
@@ 3 3 -193.234780576780508
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0727 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9345 %
|
||
|
||
Double Excitation Contribution : 3.0655 %
|
||
|
||
||T1||/||T2|| : 5.6232
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 41 | | 0.982948 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | 0.040900 |
|
||
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | 0.080414 |
|
||
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | 0.095122 |
|
||
| 7 5 5 5 | 4 11 1 1 | 34 51 | 2734 | 0.035186 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9923
|
||
|
||
Printed all single excitations greater than 0.196911
|
||
|
||
Printed all double excitations greater than 0.035017
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.9394 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0697 %
|
||
|
||
Double Excitation Contribution : 3.9303 %
|
||
|
||
||T1||/||T2|| : 4.9440
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 2 1 | 42 | | -0.976790 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.041165 |
|
||
| 7 5 5 5 | 5 13 1 1 | 35 53 | 2843 | -0.062577 |
|
||
| 5 5 7 5 | 2 13 1 1 | 42 53 | 2850 | -0.081739 |
|
||
| 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | -0.051941 |
|
||
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.084989 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9881
|
||
|
||
Printed all single excitations greater than 0.196030
|
||
|
||
Printed all double excitations greater than 0.039650
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.2399 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8977 %
|
||
|
||
Double Excitation Contribution : 4.1023 %
|
||
|
||
||T1||/||T2|| : 4.8349
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 8 | | -0.972602 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 4 10 1 1 | 4 10 | 490 | -0.057216 |
|
||
| 5 1 7 1 | 5 10 1 1 | 45 10 | 531 | -0.075016 |
|
||
| 5 1 7 1 | 12 10 1 1 | 52 10 | 538 | -0.079082 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9804
|
||
|
||
Printed all single excitations greater than 0.195855
|
||
|
||
Printed all double excitations greater than 0.040508
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 22842
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 41
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3148661632 8.5679441422
|
||
2 1.2083150736 32.8799257143
|
||
3 1.3532429451 36.8236137077
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -194.288454872123395
|
||
@@ 3 2 -193.395005961751252
|
||
@@ 3 3 -193.250078090276560
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5679 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0212 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3095 % / 0.6692 %
|
||
|
||
||T1||/||T2|| : 10.0583
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 41 | | 0.991566 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | -0.039854 |
|
||
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | -0.041956 |
|
||
| 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | -0.034916 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9939
|
||
|
||
|
||
Printed all single excitations greater than 0.199019
|
||
|
||
|
||
Printed all double excitations greater than 0.019787
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.8799 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0055 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3026 % / 0.6919 %
|
||
|
||
||T1||/||T2|| : 9.9777
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 2 1 | 42 | | -0.972643 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.021479 |
|
||
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.024338 |
|
||
| 7 5 5 5 | 5 13 1 1 | 35 53 | (-) 2843 | 0.030328 |
|
||
| 5 5 7 5 | 2 13 1 1 | 42 53 | (-) 2850 | 0.030166 |
|
||
| 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | 0.022720 |
|
||
| 6 5 7 6 | 1 8 1 1 | 31 45 | (+) 5331 | 0.023368 |
|
||
| 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | 0.022413 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
|
||
Printed all single excitations greater than 0.199003
|
||
|
||
|
||
Printed all double excitations greater than 0.019945
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.8236 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6867 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3511 % / 0.9622 %
|
||
|
||
||T1||/||T2|| : 8.6685
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 8 | | 0.970552 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 7 1 | 5 10 1 1 | 45 10 | (+) 531 | 0.029650 |
|
||
| 5 1 7 1 | 5 10 1 1 | 45 10 | (-) 531 | -0.036977 |
|
||
| 5 1 7 1 | 12 10 1 1 | 52 10 | (+) 538 | 0.025834 |
|
||
| 5 1 7 1 | 12 10 1 1 | 52 10 | (-) 538 | -0.040516 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9729
|
||
|
||
|
||
Printed all single excitations greater than 0.198682
|
||
|
||
|
||
Printed all double excitations greater than 0.022920
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 10938
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 24
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7704335040 20.9645620867
|
||
2 0.7778538876 21.1664809958
|
||
3 1.3995570106 38.0838835387
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -193.832887531304067
|
||
@@ 4 2 -193.825467147708196
|
||
@@ 4 3 -193.203764024763217
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9646 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3310 %
|
||
|
||
Double Excitation Contribution : 1.6690 %
|
||
|
||
||T1||/||T2|| : 7.6756
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | -0.700276 |
|
||
| 7 6 | 1 1 | 24 | | 0.700276 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.035100 |
|
||
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.035100 |
|
||
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.035100 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.035100 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9928
|
||
|
||
Printed all single excitations greater than 0.198324
|
||
|
||
Printed all double excitations greater than 0.025838
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1665 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0580 %
|
||
|
||
Double Excitation Contribution : 1.9420 %
|
||
|
||
||T1||/||T2|| : 7.1059
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | 0.699543 |
|
||
| 7 6 | 1 1 | 24 | | 0.699543 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.041904 |
|
||
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.035990 |
|
||
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | 0.035990 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | 0.041904 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
Printed all single excitations greater than 0.198049
|
||
|
||
Printed all double excitations greater than 0.027871
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.0839 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0325 %
|
||
|
||
Double Excitation Contribution : 99.9675 %
|
||
|
||
||T1||/||T2|| : 0.0180
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | -0.012395 |
|
||
| 7 6 | 1 1 | 24 | | -0.012395 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | 0.999816 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 1.0000
|
||
|
||
Printed all single excitations greater than 0.003604
|
||
|
||
Printed all double excitations greater than 0.199968
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 21839
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 24
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7441088177 20.2482309328
|
||
2 0.7703095994 20.9611904710
|
||
3 1.3995542943 38.0838096243
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -193.859212217632489
|
||
@@ 4 2 -193.833011435906428
|
||
@@ 4 3 -193.203766741070154
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2482 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5028 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1393 % / 0.3579 %
|
||
|
||
||T1||/||T2|| : 14.1459
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | 0.704001 |
|
||
| 7 6 | 1 1 | 24 | | 0.704001 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | -0.017007 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | -0.017007 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9959
|
||
|
||
|
||
Printed all single excitations greater than 0.199502
|
||
|
||
|
||
Printed all double excitations greater than 0.014103
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9612 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4103 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1449 % / 0.4448 %
|
||
|
||
||T1||/||T2|| : 12.9832
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | 0.704149 |
|
||
| 7 6 | 1 1 | 24 | | -0.704149 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.020617 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | -0.020617 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9962
|
||
|
||
|
||
Printed all single excitations greater than 0.199409
|
||
|
||
|
||
Printed all double excitations greater than 0.015359
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.0838 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1277 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0003 % / 99.8720 %
|
||
|
||
||T1||/||T2|| : 0.0358
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | 0.024510 |
|
||
| 7 6 | 1 1 | 24 | | -0.024510 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.999343 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9999
|
||
|
||
|
||
Printed all single excitations greater than 0.007148
|
||
|
||
|
||
Printed all double excitations greater than 0.199872
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11962
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 56
|
||
Start vector guessed from diagonal
|
||
... selected element no. 63
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3294981781 8.9661015199
|
||
2 0.3645961291 9.9211653511
|
||
3 1.3448399542 36.5949566958
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -194.273822857278049
|
||
@@ 5 2 -194.238724906221648
|
||
@@ 5 3 -193.258481081103014
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.9661 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8147 %
|
||
|
||
Double Excitation Contribution : 2.1853 %
|
||
|
||
||T1||/||T2|| : 6.6903
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | 0.698842 |
|
||
| 3 7 | 1 1 | 63 | | -0.698839 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | 0.035441 |
|
||
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.061621 |
|
||
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | -0.035441 |
|
||
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.061621 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9934
|
||
|
||
Printed all single excitations greater than 0.197803
|
||
|
||
Printed all double excitations greater than 0.029566
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9212 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5094 %
|
||
|
||
Double Excitation Contribution : 2.4906 %
|
||
|
||
||T1||/||T2|| : 6.2571
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | 0.697306 |
|
||
| 3 7 | 1 1 | 63 | | 0.697305 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | 0.049512 |
|
||
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.063374 |
|
||
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | 0.049512 |
|
||
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.063374 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9927
|
||
|
||
Printed all single excitations greater than 0.197494
|
||
|
||
Printed all double excitations greater than 0.031563
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.5950 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9552 %
|
||
|
||
Double Excitation Contribution : 5.0448 %
|
||
|
||
||T1||/||T2|| : 4.3385
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 43 | | -0.294631 |
|
||
| 1 5 | 2 1 | 44 | | -0.255921 |
|
||
| 5 1 | 1 2 | 15 | | -0.890271 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | -0.057402 |
|
||
| 7 1 3 1 | 6 2 1 2 | 41 15 | 1007 | -0.086231 |
|
||
| 1 1 5 1 | 6 2 1 2 | 48 15 | 1014 | -0.086232 |
|
||
| 3 1 7 1 | 7 1 1 2 | 69 14 | 966 | -0.052684 |
|
||
| 2 5 5 6 | 7 2 1 1 | 38 39 | 6782 | -0.059241 |
|
||
| 4 5 6 7 | 3 2 1 1 | 41 42 | 9863 | -0.059242 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9863
|
||
|
||
Printed all single excitations greater than 0.194890
|
||
|
||
Printed all double excitations greater than 0.044921
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 23855
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 56
|
||
Start vector guessed from diagonal
|
||
... selected element no. 63
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
3 1.37093355D+00 4.90970548D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.28629173
|
||
2 0.31338399
|
||
3 1.37093355
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
3 0.00490971
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2862691473 7.7897797535
|
||
2 0.3133836070 8.5276017361
|
||
3 1.2821545118 34.8891990368
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -194.317051888089225
|
||
@@ 5 2 -194.289937428314431
|
||
@@ 5 3 -193.321166523557366
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7898 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4073 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2039 % / 0.3888 %
|
||
|
||
||T1||/||T2|| : 12.9503
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | 0.702655 |
|
||
| 3 7 | 1 1 | 63 | | 0.702654 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 7 2 1 1 | 7 56 | (+) 3802 | 0.020143 |
|
||
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.017264 |
|
||
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.020487 |
|
||
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | -0.017264 |
|
||
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | -0.020487 |
|
||
| 2 7 7 6 | 1 1 1 1 | 31 24 | (+) 11406 | -0.020143 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9948
|
||
|
||
|
||
Printed all single excitations greater than 0.199406
|
||
|
||
|
||
Printed all double excitations greater than 0.015398
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5276 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3434 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1852 % / 0.4714 %
|
||
|
||
||T1||/||T2|| : 12.3002
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | 0.703981 |
|
||
| 3 7 | 1 1 | 63 | | -0.703980 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.023922 |
|
||
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.020910 |
|
||
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | 0.023922 |
|
||
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.020910 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9966
|
||
|
||
|
||
Printed all single excitations greater than 0.199342
|
||
|
||
|
||
Printed all double excitations greater than 0.016206
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.8892 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8653 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3556 % / 0.7791 %
|
||
|
||
||T1||/||T2|| : 9.3342
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 43 | | 0.629457 |
|
||
| 5 1 | 1 2 | 15 | | 0.748124 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 6 2 1 2 | 41 15 | (+) 1007 | 0.027962 |
|
||
| 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.034181 |
|
||
| 1 1 5 1 | 6 2 1 2 | 48 15 | (+) 1014 | 0.027962 |
|
||
| 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.034181 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
|
||
Printed all single excitations greater than 0.198862
|
||
|
||
|
||
Printed all double excitations greater than 0.021305
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11448
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
Start vector guessed from diagonal
|
||
... selected element no. 40
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3910138355 10.6400277094
|
||
2 0.4779135911 13.0046903476
|
||
3 1.2834699560 34.9249940950
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -194.212307199841263
|
||
@@ 6 2 -194.125407444210026
|
||
@@ 6 3 -193.319851079335280
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6400 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7846 %
|
||
|
||
Double Excitation Contribution : 2.2154 %
|
||
|
||
||T1||/||T2|| : 6.6436
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 39 | | 0.941265 |
|
||
| 1 6 | 2 1 | 40 | | -0.298914 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | 0.067970 |
|
||
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | 0.054053 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9914
|
||
|
||
Printed all single excitations greater than 0.197772
|
||
|
||
Printed all double excitations greater than 0.029769
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0047 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2484 %
|
||
|
||
Double Excitation Contribution : 2.7516 %
|
||
|
||
||T1||/||T2|| : 5.9450
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 39 | | 0.295102 |
|
||
| 1 6 | 2 1 | 40 | | 0.939393 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.035223 |
|
||
| 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | 0.079166 |
|
||
| 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | 0.066721 |
|
||
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | 0.033283 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
Printed all single excitations greater than 0.197229
|
||
|
||
Printed all double excitations greater than 0.033176
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.9250 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7213 %
|
||
|
||
Double Excitation Contribution : 1.2787 %
|
||
|
||
||T1||/||T2|| : 8.7866
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 3 1 | 41 | | -0.702341 |
|
||
| 4 7 | 1 1 | 52 | | -0.702351 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 11 5 1 1 | 11 5 | 287 | -0.006949 |
|
||
| 5 2 1 1 | 8 5 2 1 | 22 5 | 298 | -0.006949 |
|
||
| 5 2 1 1 | 14 5 1 2 | 14 12 | 773 | -0.005357 |
|
||
| 5 2 1 1 | 11 5 2 2 | 25 12 | 784 | -0.005358 |
|
||
| 5 2 1 1 | 10 6 1 2 | 10 13 | 838 | 0.005672 |
|
||
| 2 2 6 1 | 1 2 1 1 | 56 2 | 125 | 0.006119 |
|
||
| 3 2 7 1 | 5 2 1 1 | 67 2 | 136 | 0.006119 |
|
||
| 3 2 7 1 | 6 5 1 2 | 68 12 | 827 | 0.005673 |
|
||
| 5 1 1 2 | 11 9 1 1 | 11 23 | 1529 | -0.013682 |
|
||
| 5 1 1 2 | 8 9 2 1 | 22 23 | 1540 | -0.010742 |
|
||
| 6 1 2 2 | 7 9 1 1 | 35 23 | 1553 | 0.006848 |
|
||
| 1 1 5 2 | 4 9 1 1 | 46 23 | 1564 | 0.006863 |
|
||
| 3 1 7 2 | 3 9 1 1 | 65 23 | 1583 | 0.005646 |
|
||
| 5 4 1 3 | 10 2 1 1 | 10 29 | 1942 | 0.006847 |
|
||
| 7 4 3 3 | 5 2 1 1 | 40 29 | 1972 | 0.005646 |
|
||
| 1 4 5 3 | 2 1 1 1 | 44 28 | 1907 | -0.010742 |
|
||
| 1 4 5 3 | 13 1 1 1 | 55 28 | 1918 | -0.013682 |
|
||
| 3 4 7 3 | 6 1 1 1 | 68 28 | 1931 | 0.006863 |
|
||
| 5 6 1 5 | 8 4 1 1 | 8 34 | 2285 | -0.009647 |
|
||
| 5 6 1 5 | 5 4 2 1 | 19 34 | 2296 | -0.009647 |
|
||
| 5 6 1 5 | 2 6 1 1 | 2 36 | 2417 | 0.009324 |
|
||
| 5 6 1 5 | 13 6 1 1 | 13 36 | 2428 | -0.009324 |
|
||
| 5 6 1 5 | 3 7 2 1 | 17 37 | 2501 | 0.004807 |
|
||
| 5 6 1 5 | 14 7 2 1 | 28 37 | 2512 | 0.004807 |
|
||
| 7 6 3 5 | 4 5 1 1 | 39 35 | 2385 | -0.007853 |
|
||
| 1 6 5 5 | 5 5 1 1 | 47 35 | 2393 | 0.010313 |
|
||
| 2 6 6 5 | 3 5 1 1 | 58 35 | 2404 | -0.010312 |
|
||
| 2 6 6 5 | 6 5 1 1 | 61 35 | 2407 | -0.006695 |
|
||
| 5 5 1 6 | 11 7 1 1 | 11 44 | 2978 | -0.005318 |
|
||
| 5 5 1 6 | 6 7 2 1 | 20 44 | 2987 | 0.005418 |
|
||
| 5 5 1 6 | 5 8 1 1 | 5 45 | 3041 | -0.012964 |
|
||
| 5 5 1 6 | 2 8 2 1 | 16 45 | 3052 | -0.008996 |
|
||
| 5 5 1 6 | 13 9 1 1 | 13 46 | 3118 | 0.004539 |
|
||
| 5 5 1 6 | 14 9 1 1 | 14 46 | 3119 | 0.005159 |
|
||
| 5 5 1 6 | 10 10 1 1 | 10 47 | 3184 | 0.005197 |
|
||
| 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.016585 |
|
||
| 5 5 1 6 | 6 13 1 1 | 6 50 | 3387 | 0.010517 |
|
||
| 5 5 1 6 | 5 13 2 1 | 19 50 | 3400 | 0.011821 |
|
||
| 5 5 1 6 | 4 14 1 1 | 4 51 | 3454 | 0.012349 |
|
||
| 6 5 2 6 | 1 8 1 1 | 29 45 | 3065 | 0.012350 |
|
||
| 6 5 2 6 | 6 14 1 1 | 34 51 | 3484 | 0.012137 |
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | 0.016602 |
|
||
| 7 5 3 6 | 7 7 1 1 | 42 44 | 3009 | -0.010506 |
|
||
| 7 5 3 6 | 5 8 1 1 | 40 45 | 3076 | 0.010690 |
|
||
| 7 5 3 6 | 3 13 1 1 | 38 50 | 3419 | -0.008997 |
|
||
| 1 5 5 6 | 2 7 1 1 | 44 44 | 3011 | 0.011820 |
|
||
| 1 5 5 6 | 2 12 1 1 | 44 49 | 3356 | 0.005319 |
|
||
| 1 5 5 6 | 7 13 1 1 | 49 50 | 3430 | -0.012964 |
|
||
| 1 5 5 6 | 4 14 1 1 | 46 51 | 3496 | -0.004539 |
|
||
| 2 5 6 6 | 4 8 1 1 | 59 45 | 3095 | 0.012138 |
|
||
| 2 5 6 6 | 7 13 1 1 | 62 50 | 3443 | 0.010690 |
|
||
| 2 5 6 6 | 3 14 1 1 | 58 51 | 3508 | 0.005159 |
|
||
| 3 5 7 6 | 5 9 1 1 | 67 46 | 3172 | -0.005756 |
|
||
| 3 5 7 6 | 6 9 1 1 | 68 46 | 3173 | -0.005197 |
|
||
| 3 5 7 6 | 2 12 1 1 | 64 49 | 3376 | 0.005418 |
|
||
| 5 8 1 7 | 8 1 1 1 | 8 52 | 3527 | -0.006917 |
|
||
| 5 8 1 7 | 5 1 2 1 | 19 52 | 3538 | 0.006917 |
|
||
| 6 8 2 7 | 4 1 1 1 | 32 52 | 3551 | -0.005313 |
|
||
| 1 8 5 7 | 1 1 1 1 | 43 52 | 3562 | 0.005313 |
|
||
| 6 5 1 5 | 2 12 1 1 | 2 52 | 6482 | 0.007529 |
|
||
| 6 5 1 5 | 1 12 2 1 | 8 52 | 6488 | 0.006395 |
|
||
| 5 5 2 5 | 9 11 1 1 | 23 51 | 6449 | 0.004919 |
|
||
| 5 5 2 5 | 7 12 1 1 | 21 52 | 6501 | -0.010821 |
|
||
| 5 5 2 5 | 9 12 1 1 | 23 52 | 6503 | -0.008117 |
|
||
| 5 5 2 5 | 14 12 1 1 | 28 52 | 6508 | -0.009283 |
|
||
| 8 5 3 5 | 2 12 1 1 | 30 52 | 6510 | -0.005340 |
|
||
| 8 5 3 5 | 3 12 1 1 | 31 52 | 6511 | -0.004636 |
|
||
| 2 5 5 5 | 1 1 1 1 | 32 41 | 5918 | -0.006482 |
|
||
| 2 5 5 5 | 3 11 1 1 | 34 51 | 6460 | -0.009765 |
|
||
| 2 5 5 5 | 4 11 1 1 | 35 51 | 6461 | 0.004606 |
|
||
| 2 5 5 5 | 5 11 1 1 | 36 51 | 6462 | 0.009843 |
|
||
| 2 5 5 5 | 7 11 1 1 | 38 51 | 6464 | 0.004887 |
|
||
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.009429 |
|
||
| 1 5 6 5 | 9 11 1 1 | 47 51 | 6473 | 0.005678 |
|
||
| 1 5 6 5 | 11 11 1 1 | 49 51 | 6475 | 0.007388 |
|
||
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | 0.009423 |
|
||
| 4 5 7 5 | 3 11 1 1 | 54 51 | 6480 | 0.004622 |
|
||
| 5 6 2 6 | 9 3 1 1 | 23 57 | 6773 | -0.005152 |
|
||
| 8 6 3 6 | 2 3 1 1 | 30 57 | 6780 | -0.004666 |
|
||
| 6 7 1 7 | 6 5 2 1 | 13 66 | 7249 | -0.009284 |
|
||
| 5 7 2 7 | 1 4 1 1 | 15 65 | 7197 | -0.004919 |
|
||
| 5 7 2 7 | 12 4 1 1 | 26 65 | 7208 | -0.009765 |
|
||
| 5 7 2 7 | 13 4 1 1 | 27 65 | 7209 | 0.004606 |
|
||
| 5 7 2 7 | 14 4 1 1 | 28 65 | 7210 | -0.009844 |
|
||
| 5 7 2 7 | 1 5 1 1 | 15 66 | 7251 | -0.005340 |
|
||
| 5 7 2 7 | 6 5 1 1 | 20 66 | 7256 | -0.010823 |
|
||
| 5 7 2 7 | 8 5 1 1 | 22 66 | 7258 | -0.008117 |
|
||
| 5 7 2 7 | 9 5 1 1 | 23 66 | 7259 | 0.004636 |
|
||
| 5 7 2 7 | 13 6 1 1 | 27 67 | 7317 | -0.004666 |
|
||
| 8 7 3 7 | 2 4 1 1 | 30 65 | 7212 | 0.004887 |
|
||
| 2 7 5 7 | 3 6 1 1 | 34 67 | 7324 | -0.005152 |
|
||
| 1 7 6 7 | 1 4 1 1 | 39 65 | 7221 | 0.004622 |
|
||
| 1 7 6 7 | 3 4 1 1 | 41 65 | 7223 | 0.007529 |
|
||
| 1 7 6 7 | 8 4 1 1 | 46 65 | 7228 | 0.005678 |
|
||
| 1 7 6 7 | 10 4 1 1 | 48 65 | 7230 | 0.007387 |
|
||
| 4 7 7 7 | 3 4 1 1 | 54 65 | 7236 | 0.006395 |
|
||
| 1 8 7 5 | 13 2 1 1 | 54 22 | 8586 | -0.006482 |
|
||
| 7 7 1 6 | 3 4 1 1 | 3 27 | 8805 | -0.004919 |
|
||
| 7 7 1 6 | 6 4 1 1 | 6 27 | 8808 | -0.009844 |
|
||
| 5 7 3 6 | 12 4 1 1 | 29 27 | 8831 | -0.004636 |
|
||
| 5 7 3 6 | 12 6 1 1 | 29 29 | 8939 | 0.009426 |
|
||
| 5 7 3 6 | 9 7 1 1 | 26 30 | 8990 | -0.004919 |
|
||
| 5 7 3 6 | 12 7 1 1 | 29 30 | 8993 | -0.009844 |
|
||
| 3 7 5 6 | 5 6 1 1 | 36 29 | 8946 | 0.009433 |
|
||
| 1 7 7 6 | 11 7 1 1 | 52 30 | 9016 | -0.004636 |
|
||
| 6 1 3 3 | 3 13 1 1 | 16 30 | 10485 | -0.007853 |
|
||
| 4 1 5 3 | 2 13 1 1 | 22 30 | 10491 | -0.010312 |
|
||
| 3 1 6 3 | 4 13 1 1 | 27 30 | 10496 | -0.010312 |
|
||
| 8 7 1 5 | 1 1 1 1 | 1 31 | 10507 | -0.006695 |
|
||
| 7 7 2 5 | 2 1 1 1 | 8 31 | 10514 | -0.009324 |
|
||
| 6 7 3 5 | 1 1 1 1 | 14 31 | 10520 | -0.009324 |
|
||
| 3 7 6 5 | 6 4 1 1 | 29 34 | 10646 | 0.005320 |
|
||
| 3 7 6 5 | 2 5 1 1 | 25 35 | 10679 | -0.016722 |
|
||
| 3 7 6 5 | 3 5 1 1 | 26 35 | 10680 | 0.010517 |
|
||
| 3 7 6 5 | 5 5 1 1 | 28 35 | 10682 | 0.005830 |
|
||
| 8 8 1 6 | 1 1 1 1 | 1 38 | 10766 | 0.006855 |
|
||
| 8 8 1 6 | 2 3 2 1 | 5 40 | 10844 | -0.005313 |
|
||
| 7 8 2 6 | 7 2 1 1 | 13 39 | 10815 | -0.006917 |
|
||
| 6 8 3 6 | 5 2 1 1 | 18 39 | 10820 | -0.006917 |
|
||
| 3 8 6 6 | 1 1 1 1 | 24 38 | 10789 | -0.004539 |
|
||
| 3 8 6 6 | 2 1 1 1 | 25 38 | 10790 | 0.005652 |
|
||
| 2 8 7 6 | 6 2 1 1 | 36 39 | 10838 | -0.005313 |
|
||
| 8 5 1 7 | 1 8 2 1 | 4 48 | 11139 | 0.006855 |
|
||
| 7 5 2 7 | 1 10 1 1 | 7 50 | 11216 | 0.005197 |
|
||
| 7 5 2 7 | 6 10 1 1 | 12 50 | 11221 | -0.005756 |
|
||
| 7 5 2 7 | 7 10 1 1 | 13 50 | 11222 | 0.005197 |
|
||
| 3 5 6 7 | 7 5 1 1 | 30 45 | 11054 | 0.005829 |
|
||
| 3 5 6 7 | 4 8 1 1 | 27 48 | 11162 | 0.005652 |
|
||
| 2 5 7 7 | 7 4 1 1 | 37 44 | 11024 | 0.005319 |
|
||
| 2 5 7 7 | 3 5 1 1 | 33 45 | 11057 | -0.016612 |
|
||
| 2 5 7 7 | 4 5 1 1 | 34 45 | 11058 | 0.010514 |
|
||
| 2 5 7 7 | 2 8 1 1 | 32 48 | 11167 | -0.004539 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9978
|
||
|
||
Printed all single excitations greater than 0.198717
|
||
|
||
Printed all double excitations greater than 0.004523
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 22842
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
Start vector guessed from diagonal
|
||
... selected element no. 40
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3643677608 9.9149511320
|
||
2 0.4696217845 12.7790588114
|
||
3 1.2500254630 34.0149231472
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -194.238953274579387
|
||
@@ 6 2 -194.133699250845012
|
||
@@ 6 3 -193.353295572300425
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9150 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3190 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2134 % / 0.4676 %
|
||
|
||
||T1||/||T2|| : 12.0764
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 39 | | 0.966484 |
|
||
| 1 6 | 2 1 | 40 | | -0.231752 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | -0.029110 |
|
||
| 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | 0.022548 |
|
||
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | -0.027397 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9949
|
||
|
||
|
||
Printed all single excitations greater than 0.199318
|
||
|
||
|
||
Printed all double excitations greater than 0.016505
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7791 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1331 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2627 % / 0.6042 %
|
||
|
||
||T1||/||T2|| : 10.6936
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 39 | | 0.229704 |
|
||
| 1 6 | 2 1 | 40 | | 0.966758 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | -0.036559 |
|
||
| 6 5 1 5 | 7 11 2 1 | 14 51 | (+) 6440 | 0.029800 |
|
||
| 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | -0.033833 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9954
|
||
|
||
|
||
Printed all single excitations greater than 0.199131
|
||
|
||
|
||
Printed all double excitations greater than 0.018621
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.0149 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5746 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1222 % / 0.3032 %
|
||
|
||
||T1||/||T2|| : 15.3000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 3 1 | 41 | | 0.682912 |
|
||
| 2 5 | 1 1 | 32 | | -0.244550 |
|
||
| 4 7 | 1 1 | 52 | | -0.682937 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 11 5 1 1 | 11 5 | (-) 287 | 0.003347 |
|
||
| 5 2 1 1 | 8 5 2 1 | 22 5 | (-) 298 | -0.003348 |
|
||
| 5 2 1 1 | 10 6 1 2 | 10 13 | (-) 838 | 0.002717 |
|
||
| 2 2 6 1 | 1 2 1 1 | 56 2 | (-) 125 | -0.002902 |
|
||
| 3 2 7 1 | 5 2 1 1 | 67 2 | (-) 136 | 0.002903 |
|
||
| 3 2 7 1 | 6 5 1 2 | 68 12 | (-) 827 | -0.002717 |
|
||
| 5 1 1 2 | 2 9 1 1 | 2 23 | (+) 1520 | -0.002621 |
|
||
| 5 1 1 2 | 2 9 1 1 | 2 23 | (-) 1520 | -0.003396 |
|
||
| 5 1 1 2 | 11 9 1 1 | 11 23 | (-) 1529 | 0.006620 |
|
||
| 5 1 1 2 | 8 9 2 1 | 22 23 | (-) 1540 | -0.005165 |
|
||
| 6 1 2 2 | 7 9 1 1 | 35 23 | (-) 1553 | -0.003181 |
|
||
| 1 1 5 2 | 4 9 1 1 | 46 23 | (+) 1564 | 0.002722 |
|
||
| 1 1 5 2 | 4 9 1 1 | 46 23 | (-) 1564 | 0.003229 |
|
||
| 3 1 7 2 | 3 9 1 1 | 65 23 | (-) 1583 | -0.002750 |
|
||
| 5 4 1 3 | 10 2 1 1 | 10 29 | (+) 1942 | 0.002935 |
|
||
| 5 4 1 3 | 10 2 1 1 | 10 29 | (-) 1942 | 0.003189 |
|
||
| 6 4 2 3 | 7 1 1 1 | 35 28 | (+) 1898 | -0.002623 |
|
||
| 6 4 2 3 | 7 1 1 1 | 35 28 | (-) 1898 | -0.003404 |
|
||
| 7 4 3 3 | 5 2 1 1 | 40 29 | (-) 1972 | 0.002725 |
|
||
| 1 4 5 3 | 2 1 1 1 | 44 28 | (+) 1907 | 0.004411 |
|
||
| 1 4 5 3 | 2 1 1 1 | 44 28 | (-) 1907 | 0.005161 |
|
||
| 1 4 5 3 | 13 1 1 1 | 55 28 | (-) 1918 | -0.006617 |
|
||
| 3 4 7 3 | 6 1 1 1 | 68 28 | (-) 1931 | -0.003236 |
|
||
| 5 6 1 5 | 8 4 1 1 | 8 34 | (-) 2285 | 0.003390 |
|
||
| 5 6 1 5 | 5 4 2 1 | 19 34 | (-) 2296 | -0.003391 |
|
||
| 5 6 1 5 | 1 6 1 1 | 1 36 | (+) 2416 | -0.003858 |
|
||
| 5 6 1 5 | 1 6 1 1 | 1 36 | (-) 2416 | 0.004183 |
|
||
| 5 6 1 5 | 2 6 1 1 | 2 36 | (-) 2417 | 0.003860 |
|
||
| 5 6 1 5 | 13 6 1 1 | 13 36 | (-) 2428 | -0.004176 |
|
||
| 6 6 2 5 | 4 4 1 1 | 32 34 | (-) 2309 | -0.003560 |
|
||
| 6 6 2 5 | 4 6 1 1 | 32 36 | (+) 2447 | -0.002643 |
|
||
| 7 6 3 5 | 4 5 1 1 | 39 35 | (-) 2385 | -0.003591 |
|
||
| 1 6 5 5 | 1 4 1 1 | 43 34 | (-) 2320 | 0.003560 |
|
||
| 1 6 5 5 | 3 5 1 1 | 45 35 | (+) 2391 | -0.004499 |
|
||
| 1 6 5 5 | 4 5 1 1 | 46 35 | (+) 2392 | 0.002949 |
|
||
| 2 6 6 5 | 3 5 1 1 | 58 35 | (-) 2404 | -0.004726 |
|
||
| 2 6 6 5 | 6 5 1 1 | 61 35 | (-) 2407 | -0.003109 |
|
||
| 3 6 7 5 | 6 3 1 1 | 68 33 | (-) 2276 | -0.002950 |
|
||
| 3 6 7 5 | 7 5 1 1 | 69 35 | (+) 2415 | 0.003311 |
|
||
| 5 5 1 6 | 5 8 1 1 | 5 45 | (+) 3041 | 0.004235 |
|
||
| 5 5 1 6 | 5 8 1 1 | 5 45 | (-) 3041 | 0.004732 |
|
||
| 5 5 1 6 | 2 8 2 1 | 16 45 | (-) 3052 | -0.004242 |
|
||
| 5 5 1 6 | 14 9 1 1 | 14 46 | (-) 3119 | 0.002871 |
|
||
| 5 5 1 6 | 10 10 1 1 | 10 47 | (+) 3184 | -0.004025 |
|
||
| 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | 0.006055 |
|
||
| 5 5 1 6 | 6 13 1 1 | 6 50 | (-) 3387 | -0.005158 |
|
||
| 5 5 1 6 | 4 14 1 1 | 4 51 | (-) 3454 | 0.004651 |
|
||
| 5 5 1 6 | 9 14 2 1 | 23 51 | (+) 3473 | -0.004197 |
|
||
| 6 5 2 6 | 1 8 1 1 | 29 45 | (-) 3065 | -0.004708 |
|
||
| 6 5 2 6 | 1 13 1 1 | 29 50 | (+) 3410 | -0.003322 |
|
||
| 6 5 2 6 | 1 13 1 1 | 29 50 | (-) 3410 | -0.004815 |
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | 0.009708 |
|
||
| 7 5 3 6 | 5 8 1 1 | 40 45 | (+) 3076 | 0.004946 |
|
||
| 7 5 3 6 | 5 8 1 1 | 40 45 | (-) 3076 | 0.005151 |
|
||
| 7 5 3 6 | 3 13 1 1 | 38 50 | (+) 3419 | 0.004729 |
|
||
| 7 5 3 6 | 3 13 1 1 | 38 50 | (-) 3419 | 0.004302 |
|
||
| 1 5 5 6 | 2 7 1 1 | 44 44 | (-) 3011 | -0.003378 |
|
||
| 1 5 5 6 | 13 7 1 1 | 55 44 | (-) 3022 | 0.004504 |
|
||
| 1 5 5 6 | 2 9 1 1 | 44 46 | (-) 3149 | -0.003339 |
|
||
| 1 5 5 6 | 2 12 1 1 | 44 49 | (-) 3356 | -0.003346 |
|
||
| 1 5 5 6 | 7 13 1 1 | 49 50 | (-) 3430 | -0.004792 |
|
||
| 2 5 6 6 | 7 13 1 1 | 62 50 | (-) 3443 | -0.005094 |
|
||
| 2 5 6 6 | 3 14 1 1 | 58 51 | (-) 3508 | -0.002928 |
|
||
| 3 5 7 6 | 3 7 1 1 | 65 44 | (+) 3032 | -0.003252 |
|
||
| 3 5 7 6 | 3 7 1 1 | 65 44 | (-) 3032 | -0.004817 |
|
||
| 5 8 1 7 | 8 1 1 1 | 8 52 | (+) 3527 | -0.002611 |
|
||
| 5 8 1 7 | 8 1 1 1 | 8 52 | (-) 3527 | 0.003340 |
|
||
| 5 1 2 1 | 9 10 1 2 | 23 23 | (+) 4937 | 0.002930 |
|
||
| 5 3 2 3 | 2 7 1 1 | 16 40 | (-) 5848 | 0.005220 |
|
||
| 1 3 6 3 | 5 7 1 1 | 43 40 | (-) 5875 | 0.003117 |
|
||
| 1 3 6 3 | 6 7 1 1 | 44 40 | (-) 5876 | -0.002886 |
|
||
| 6 5 1 5 | 3 1 1 1 | 3 41 | (+) 5889 | -0.004769 |
|
||
| 6 5 1 5 | 3 1 1 1 | 3 41 | (-) 5889 | 0.008098 |
|
||
| 6 5 1 5 | 3 1 2 1 | 10 41 | (+) 5896 | -0.005455 |
|
||
| 6 5 1 5 | 3 1 2 1 | 10 41 | (-) 5896 | 0.007542 |
|
||
| 6 5 1 5 | 2 12 1 1 | 2 52 | (-) 6482 | 0.003622 |
|
||
| 5 5 2 5 | 7 12 1 1 | 21 52 | (-) 6501 | -0.008119 |
|
||
| 5 5 2 5 | 14 12 1 1 | 28 52 | (+) 6508 | 0.003066 |
|
||
| 5 5 2 5 | 14 12 1 1 | 28 52 | (-) 6508 | -0.004476 |
|
||
| 2 5 5 5 | 1 1 1 1 | 32 41 | (-) 5918 | 0.003158 |
|
||
| 2 5 5 5 | 3 11 1 1 | 34 51 | (+) 6460 | 0.002931 |
|
||
| 2 5 5 5 | 3 11 1 1 | 34 51 | (-) 6460 | -0.004587 |
|
||
| 1 5 6 5 | 9 11 1 1 | 47 51 | (-) 6473 | 0.003852 |
|
||
| 1 5 6 5 | 11 11 1 1 | 49 51 | (-) 6475 | 0.003584 |
|
||
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | 0.005453 |
|
||
| 6 7 1 7 | 6 5 2 1 | 13 66 | (-) 7249 | 0.004515 |
|
||
| 5 7 2 7 | 12 4 1 1 | 26 65 | (+) 7208 | -0.002931 |
|
||
| 5 7 2 7 | 12 4 1 1 | 26 65 | (-) 7208 | 0.004588 |
|
||
| 5 7 2 7 | 14 4 1 1 | 28 65 | (-) 7210 | 0.004743 |
|
||
| 5 7 2 7 | 6 5 1 1 | 20 66 | (-) 7256 | 0.008080 |
|
||
| 1 7 6 7 | 1 4 1 1 | 39 65 | (-) 7221 | -0.003400 |
|
||
| 1 7 6 7 | 3 4 1 1 | 41 65 | (-) 7223 | -0.003676 |
|
||
| 1 7 6 7 | 4 4 1 1 | 42 65 | (+) 7224 | -0.002611 |
|
||
| 1 7 6 7 | 8 4 1 1 | 46 65 | (-) 7228 | -0.002684 |
|
||
| 1 7 6 7 | 9 4 1 1 | 47 65 | (+) 7229 | 0.004234 |
|
||
| 1 7 6 7 | 10 4 1 1 | 48 65 | (-) 7230 | -0.003531 |
|
||
| 7 2 1 3 | 1 2 2 1 | 8 15 | (+) 8162 | 0.002727 |
|
||
| 1 8 7 5 | 13 2 1 1 | 54 22 | (-) 8586 | -0.003158 |
|
||
| 8 7 2 6 | 3 4 1 1 | 17 27 | (+) 8819 | 0.004730 |
|
||
| 5 7 3 6 | 1 4 1 1 | 18 27 | (+) 8820 | -0.004199 |
|
||
| 5 7 3 6 | 12 6 1 1 | 29 29 | (-) 8939 | -0.004440 |
|
||
| 5 7 3 6 | 12 7 1 1 | 29 30 | (-) 8993 | -0.004743 |
|
||
| 3 7 5 6 | 2 4 1 1 | 33 27 | (+) 8835 | 0.003066 |
|
||
| 3 7 5 6 | 2 4 1 1 | 33 27 | (-) 8835 | 0.002879 |
|
||
| 1 7 7 6 | 8 7 1 1 | 49 30 | (-) 9013 | -0.002840 |
|
||
| 6 1 3 3 | 1 3 1 1 | 14 20 | (+) 10113 | 0.004411 |
|
||
| 6 1 3 3 | 3 13 1 1 | 16 30 | (-) 10485 | 0.003591 |
|
||
| 3 1 6 3 | 2 13 1 1 | 25 30 | (+) 10494 | 0.004499 |
|
||
| 3 1 6 3 | 3 13 1 1 | 26 30 | (+) 10495 | -0.002949 |
|
||
| 3 1 6 3 | 4 13 1 1 | 27 30 | (+) 10496 | -0.005411 |
|
||
| 3 1 6 3 | 4 13 1 1 | 27 30 | (-) 10496 | 0.004726 |
|
||
| 3 1 6 3 | 5 13 1 1 | 28 30 | (+) 10497 | -0.002643 |
|
||
| 8 7 1 5 | 1 1 1 1 | 1 31 | (-) 10507 | 0.003109 |
|
||
| 7 7 2 5 | 2 1 1 1 | 8 31 | (-) 10514 | 0.003860 |
|
||
| 7 7 2 5 | 6 1 1 1 | 12 31 | (+) 10518 | -0.003311 |
|
||
| 7 7 2 5 | 7 1 1 1 | 13 31 | (+) 10519 | 0.003858 |
|
||
| 7 7 2 5 | 7 1 1 1 | 13 31 | (-) 10519 | -0.004183 |
|
||
| 7 7 2 5 | 2 7 1 1 | 8 37 | (+) 10736 | 0.004946 |
|
||
| 6 7 3 5 | 1 1 1 1 | 14 31 | (-) 10520 | 0.004176 |
|
||
| 3 7 6 5 | 6 4 1 1 | 29 34 | (-) 10646 | 0.002787 |
|
||
| 3 7 6 5 | 2 5 1 1 | 25 35 | (+) 10679 | 0.008340 |
|
||
| 3 7 6 5 | 2 5 1 1 | 25 35 | (-) 10679 | -0.007158 |
|
||
| 3 7 6 5 | 3 5 1 1 | 26 35 | (+) 10680 | -0.004645 |
|
||
| 3 7 6 5 | 3 5 1 1 | 26 35 | (-) 10680 | 0.005314 |
|
||
| 3 7 6 5 | 5 5 1 1 | 28 35 | (-) 10682 | 0.002983 |
|
||
| 8 8 1 6 | 1 1 1 1 | 1 38 | (-) 10766 | 0.002964 |
|
||
| 8 8 1 6 | 2 3 2 1 | 5 40 | (+) 10844 | 0.004025 |
|
||
| 7 8 2 6 | 7 2 1 1 | 13 39 | (-) 10815 | -0.003339 |
|
||
| 3 8 6 6 | 1 1 1 1 | 24 38 | (+) 10789 | 0.003266 |
|
||
| 3 8 6 6 | 2 1 1 1 | 25 38 | (-) 10790 | 0.002637 |
|
||
| 8 5 1 7 | 1 8 2 1 | 4 48 | (-) 11139 | -0.002927 |
|
||
| 4 5 5 7 | 1 9 1 1 | 21 49 | (-) 11193 | -0.003340 |
|
||
| 2 5 7 7 | 3 5 1 1 | 33 45 | (-) 11057 | 0.010819 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9975
|
||
|
||
|
||
Printed all single excitations greater than 0.199574
|
||
|
||
|
||
Printed all double excitations greater than 0.002609
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11448
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 42
|
||
Start vector guessed from diagonal
|
||
... selected element no. 43
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3910137768 10.6400261123
|
||
2 0.4779137865 13.0046956625
|
||
3 1.2834698577 34.9249914186
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -194.212307258532974
|
||
@@ 7 2 -194.125407248890980
|
||
@@ 7 3 -193.319851177688946
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6400 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7846 %
|
||
|
||
Double Excitation Contribution : 2.2154 %
|
||
|
||
||T1||/||T2|| : 6.6436
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 42 | | 0.941265 |
|
||
| 1 7 | 2 1 | 43 | | -0.298914 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | 0.054053 |
|
||
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | 0.067970 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9914
|
||
|
||
Printed all single excitations greater than 0.197772
|
||
|
||
Printed all double excitations greater than 0.029769
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0047 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2484 %
|
||
|
||
Double Excitation Contribution : 2.7516 %
|
||
|
||
||T1||/||T2|| : 5.9450
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 42 | | 0.295103 |
|
||
| 1 7 | 2 1 | 43 | | 0.939393 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.035224 |
|
||
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | 0.033283 |
|
||
| 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | 0.066722 |
|
||
| 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | 0.079168 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
Printed all single excitations greater than 0.197229
|
||
|
||
Printed all double excitations greater than 0.033176
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.9250 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7218 %
|
||
|
||
Double Excitation Contribution : 1.2782 %
|
||
|
||
||T1||/||T2|| : 8.7883
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 3 1 | 44 | | -0.702352 |
|
||
| 4 6 | 1 1 | 39 | | 0.702344 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 9 5 1 1 | 9 5 | 285 | 0.006950 |
|
||
| 5 3 1 1 | 14 5 1 1 | 14 5 | 290 | -0.006949 |
|
||
| 5 3 1 1 | 12 5 1 2 | 12 12 | 771 | 0.005358 |
|
||
| 5 3 1 1 | 3 5 2 2 | 17 12 | 776 | -0.005358 |
|
||
| 5 3 1 1 | 2 6 1 2 | 2 13 | 830 | 0.005673 |
|
||
| 1 3 5 1 | 12 2 1 1 | 54 2 | 123 | -0.006119 |
|
||
| 2 3 6 1 | 4 2 1 1 | 59 2 | 128 | 0.006119 |
|
||
| 3 3 7 1 | 4 5 1 2 | 66 12 | 825 | -0.005673 |
|
||
| 5 1 1 3 | 9 6 1 1 | 9 23 | 1527 | 0.013682 |
|
||
| 5 1 1 3 | 14 6 1 1 | 14 23 | 1532 | -0.010742 |
|
||
| 5 1 1 3 | 2 12 1 1 | 2 29 | 1934 | 0.006847 |
|
||
| 6 1 2 3 | 4 6 1 1 | 32 23 | 1550 | -0.006848 |
|
||
| 6 1 2 3 | 4 12 1 1 | 32 29 | 1964 | 0.005646 |
|
||
| 7 1 3 3 | 3 6 1 1 | 38 23 | 1556 | 0.006863 |
|
||
| 7 1 3 3 | 7 11 1 1 | 42 28 | 1905 | 0.010742 |
|
||
| 1 1 5 3 | 5 11 1 1 | 47 28 | 1910 | -0.013683 |
|
||
| 3 1 7 3 | 1 6 1 1 | 63 23 | 1581 | -0.005646 |
|
||
| 3 1 7 3 | 3 11 1 1 | 65 28 | 1928 | -0.006863 |
|
||
| 5 7 1 5 | 6 4 1 1 | 6 34 | 2283 | 0.009647 |
|
||
| 5 7 1 5 | 11 4 1 1 | 11 34 | 2288 | -0.009647 |
|
||
| 5 7 1 5 | 5 6 1 1 | 5 36 | 2420 | -0.009324 |
|
||
| 5 7 1 5 | 1 7 2 1 | 15 37 | 2499 | -0.004807 |
|
||
| 5 7 1 5 | 6 7 2 1 | 20 37 | 2504 | 0.004807 |
|
||
| 7 7 3 5 | 4 5 1 1 | 39 35 | 2385 | -0.007853 |
|
||
| 1 7 5 5 | 3 5 1 1 | 45 35 | 2391 | -0.010312 |
|
||
| 1 7 5 5 | 8 5 1 1 | 50 35 | 2396 | -0.010312 |
|
||
| 2 7 6 5 | 6 5 1 1 | 61 35 | 2407 | -0.006695 |
|
||
| 3 7 7 5 | 6 5 1 1 | 68 35 | 2414 | -0.009324 |
|
||
| 5 5 1 7 | 11 4 1 1 | 11 44 | 2978 | -0.005320 |
|
||
| 5 5 1 7 | 4 4 2 1 | 18 44 | 2985 | -0.005417 |
|
||
| 5 5 1 7 | 3 5 1 1 | 3 45 | 3039 | 0.012964 |
|
||
| 5 5 1 7 | 8 5 1 1 | 8 45 | 3044 | -0.008997 |
|
||
| 5 5 1 7 | 12 5 2 1 | 26 45 | 3062 | -0.012350 |
|
||
| 5 5 1 7 | 11 6 1 1 | 11 46 | 3116 | -0.005159 |
|
||
| 5 5 1 7 | 2 6 2 1 | 16 46 | 3121 | 0.004539 |
|
||
| 5 5 1 7 | 2 7 1 1 | 2 47 | 3176 | -0.005313 |
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.016608 |
|
||
| 5 5 1 7 | 9 10 1 1 | 9 50 | 3390 | 0.010516 |
|
||
| 5 5 1 7 | 11 10 1 1 | 11 50 | 3392 | 0.011820 |
|
||
| 5 5 1 7 | 12 11 2 1 | 26 51 | 3476 | 0.012137 |
|
||
| 6 5 2 7 | 4 5 1 1 | 32 45 | 3068 | 0.010690 |
|
||
| 6 5 2 7 | 1 12 1 1 | 29 52 | 3548 | -0.005197 |
|
||
| 6 5 2 7 | 6 12 1 1 | 34 52 | 3553 | 0.005756 |
|
||
| 6 5 2 7 | 7 12 1 1 | 35 52 | 3554 | -0.005197 |
|
||
| 7 5 3 7 | 6 4 1 1 | 41 44 | 3008 | -0.011821 |
|
||
| 7 5 3 7 | 7 6 1 1 | 42 46 | 3147 | -0.006917 |
|
||
| 7 5 3 7 | 1 10 1 1 | 36 50 | 3417 | 0.008997 |
|
||
| 7 5 3 7 | 6 10 1 1 | 41 50 | 3422 | -0.012964 |
|
||
| 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | 0.016603 |
|
||
| 1 5 5 7 | 3 4 1 1 | 45 44 | 3012 | -0.010512 |
|
||
| 1 5 5 7 | 5 6 1 1 | 47 46 | 3152 | -0.006917 |
|
||
| 1 5 5 7 | 2 9 1 1 | 44 49 | 3356 | 0.005318 |
|
||
| 1 5 5 7 | 7 11 1 1 | 49 51 | 3499 | -0.004539 |
|
||
| 1 5 5 7 | 8 11 1 1 | 50 51 | 3500 | 0.005159 |
|
||
| 2 5 6 7 | 2 5 1 1 | 57 45 | 3093 | -0.012137 |
|
||
| 2 5 6 7 | 1 9 1 1 | 56 49 | 3368 | 0.005417 |
|
||
| 2 5 6 7 | 4 10 1 1 | 59 50 | 3440 | -0.010690 |
|
||
| 3 5 7 7 | 3 6 1 1 | 65 46 | 3170 | -0.005313 |
|
||
| 3 5 7 7 | 3 10 1 1 | 65 50 | 3446 | 0.012350 |
|
||
| 4 8 7 5 | 3 2 1 1 | 54 22 | 4914 | 0.006482 |
|
||
| 6 7 1 6 | 2 6 1 1 | 2 29 | 5240 | -0.004636 |
|
||
| 5 7 2 6 | 12 4 1 1 | 26 27 | 5156 | -0.009424 |
|
||
| 5 7 2 6 | 9 5 1 1 | 23 28 | 5207 | -0.004919 |
|
||
| 5 7 2 6 | 12 5 1 1 | 26 28 | 5210 | -0.009844 |
|
||
| 2 7 5 6 | 2 4 1 1 | 33 27 | 5163 | -0.009429 |
|
||
| 6 6 1 7 | 1 6 1 1 | 1 36 | 5617 | 0.009844 |
|
||
| 8 6 3 7 | 3 6 1 1 | 31 36 | 5647 | 0.004636 |
|
||
| 4 6 7 7 | 1 5 1 1 | 52 35 | 5614 | 0.004919 |
|
||
| 7 5 1 5 | 6 9 1 1 | 6 49 | 8322 | 0.009765 |
|
||
| 7 5 1 5 | 7 9 1 1 | 7 49 | 8323 | -0.004606 |
|
||
| 7 5 1 5 | 1 9 2 1 | 8 49 | 8324 | -0.009844 |
|
||
| 7 5 1 5 | 3 9 2 1 | 10 49 | 8326 | -0.004887 |
|
||
| 7 5 1 5 | 2 10 1 1 | 2 50 | 8372 | 0.005340 |
|
||
| 7 5 1 5 | 7 11 1 1 | 7 51 | 8431 | 0.005152 |
|
||
| 7 5 1 5 | 7 11 2 1 | 14 51 | 8438 | 0.004666 |
|
||
| 5 5 3 5 | 2 9 1 1 | 19 49 | 8335 | -0.005678 |
|
||
| 5 5 3 5 | 4 9 1 1 | 21 49 | 8337 | -0.007388 |
|
||
| 5 5 3 5 | 9 9 1 1 | 26 49 | 8342 | -0.004622 |
|
||
| 5 5 3 5 | 11 9 1 1 | 28 49 | 8344 | -0.007529 |
|
||
| 3 5 5 5 | 1 1 1 1 | 32 41 | 7916 | -0.006482 |
|
||
| 3 5 5 5 | 3 9 1 1 | 34 49 | 8350 | -0.006395 |
|
||
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.009431 |
|
||
| 1 5 7 5 | 8 8 1 1 | 49 48 | 8311 | -0.004919 |
|
||
| 1 5 7 5 | 6 9 1 1 | 47 49 | 8363 | 0.010823 |
|
||
| 1 5 7 5 | 8 9 1 1 | 49 49 | 8365 | 0.008117 |
|
||
| 1 5 7 5 | 9 9 1 1 | 50 49 | 8366 | -0.004636 |
|
||
| 1 5 7 5 | 13 9 1 1 | 54 49 | 8370 | 0.009284 |
|
||
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | 0.009428 |
|
||
| 7 6 1 6 | 4 1 2 1 | 11 55 | 8651 | -0.004920 |
|
||
| 7 6 1 6 | 2 2 2 1 | 9 56 | 8703 | -0.009285 |
|
||
| 7 6 1 6 | 4 2 2 1 | 11 56 | 8705 | -0.005340 |
|
||
| 7 6 1 6 | 5 2 2 1 | 12 56 | 8706 | -0.004636 |
|
||
| 7 6 1 6 | 4 7 2 1 | 11 61 | 8975 | -0.004666 |
|
||
| 8 6 2 6 | 2 2 1 1 | 16 56 | 8710 | -0.010824 |
|
||
| 5 6 3 6 | 5 1 1 1 | 22 55 | 8662 | -0.009765 |
|
||
| 5 6 3 6 | 6 1 1 1 | 23 55 | 8663 | 0.004606 |
|
||
| 5 6 3 6 | 7 1 1 1 | 24 55 | 8664 | -0.009844 |
|
||
| 5 6 3 6 | 9 1 1 1 | 26 55 | 8666 | 0.004887 |
|
||
| 5 6 3 6 | 1 2 1 1 | 18 56 | 8712 | -0.008117 |
|
||
| 5 6 3 6 | 1 7 1 1 | 18 61 | 8982 | -0.005152 |
|
||
| 3 6 5 6 | 4 1 1 1 | 35 55 | 8675 | 0.004622 |
|
||
| 3 6 5 6 | 6 1 1 1 | 37 55 | 8677 | 0.007529 |
|
||
| 1 6 7 6 | 1 1 1 1 | 42 55 | 8682 | 0.005677 |
|
||
| 1 6 7 6 | 3 1 1 1 | 44 55 | 8684 | 0.007388 |
|
||
| 1 6 7 6 | 9 1 1 1 | 50 55 | 8690 | 0.006395 |
|
||
| 6 4 3 3 | 3 3 1 1 | 16 30 | 10485 | 0.007853 |
|
||
| 3 4 6 3 | 1 3 1 1 | 24 30 | 10493 | -0.010312 |
|
||
| 2 4 7 3 | 5 3 1 1 | 35 30 | 10504 | 0.010312 |
|
||
| 8 6 1 5 | 1 1 1 1 | 1 31 | 10507 | 0.006695 |
|
||
| 7 6 2 5 | 5 1 1 1 | 11 31 | 10517 | -0.009324 |
|
||
| 4 6 5 5 | 2 1 1 1 | 22 31 | 10528 | 0.009324 |
|
||
| 4 6 5 5 | 2 5 1 1 | 22 35 | 10676 | 0.016590 |
|
||
| 4 6 5 5 | 3 5 1 1 | 23 35 | 10677 | -0.010513 |
|
||
| 3 6 6 5 | 6 4 1 1 | 29 34 | 10646 | -0.005319 |
|
||
| 2 6 7 5 | 6 5 1 1 | 36 35 | 10690 | -0.005829 |
|
||
| 8 5 1 6 | 1 3 1 1 | 1 40 | 10840 | 0.005756 |
|
||
| 8 5 1 6 | 2 3 1 1 | 2 40 | 10841 | 0.005197 |
|
||
| 8 5 1 6 | 3 11 2 1 | 6 48 | 11141 | 0.006856 |
|
||
| 7 5 2 6 | 3 1 1 1 | 9 38 | 10774 | -0.006855 |
|
||
| 7 5 2 6 | 7 3 1 1 | 13 40 | 10852 | -0.005197 |
|
||
| 7 5 2 6 | 4 13 1 1 | 10 50 | 11219 | -0.005313 |
|
||
| 4 5 5 6 | 1 1 1 1 | 21 38 | 10786 | 0.004539 |
|
||
| 4 5 5 6 | 3 12 1 1 | 23 49 | 11195 | -0.006917 |
|
||
| 4 5 5 6 | 1 13 1 1 | 21 50 | 11230 | 0.005313 |
|
||
| 3 5 6 6 | 7 8 1 1 | 30 45 | 11054 | 0.016576 |
|
||
| 3 5 6 6 | 6 11 1 1 | 29 48 | 11164 | 0.004539 |
|
||
| 3 5 6 6 | 7 11 1 1 | 30 48 | 11165 | 0.005652 |
|
||
| 2 5 7 6 | 3 1 1 1 | 33 38 | 10798 | -0.005652 |
|
||
| 2 5 7 6 | 7 7 1 1 | 37 44 | 11024 | -0.005319 |
|
||
| 2 5 7 6 | 1 8 1 1 | 31 45 | 11055 | -0.010511 |
|
||
| 2 5 7 6 | 3 8 1 1 | 33 45 | 11057 | 0.005829 |
|
||
| 2 5 7 6 | 4 12 1 1 | 34 49 | 11206 | 0.006917 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9978
|
||
|
||
Printed all single excitations greater than 0.198718
|
||
|
||
Printed all double excitations greater than 0.004522
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 22842
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 42
|
||
Start vector guessed from diagonal
|
||
... selected element no. 43
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3643675806 9.9149462284
|
||
2 0.4696215459 12.7790523183
|
||
3 1.2500266524 34.0149555104
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -194.238953454780727
|
||
@@ 7 2 -194.133699489463908
|
||
@@ 7 3 -193.353294382972820
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9149 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3190 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2135 % / 0.4676 %
|
||
|
||
||T1||/||T2|| : 12.0762
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 42 | | 0.966484 |
|
||
| 1 7 | 2 1 | 43 | | -0.231749 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | -0.022550 |
|
||
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | -0.027399 |
|
||
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | -0.029112 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9949
|
||
|
||
|
||
Printed all single excitations greater than 0.199318
|
||
|
||
|
||
Printed all double excitations greater than 0.016505
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7791 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1331 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2627 % / 0.6042 %
|
||
|
||
||T1||/||T2|| : 10.6936
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 42 | | 0.229699 |
|
||
| 1 7 | 2 1 | 43 | | 0.966759 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 7 2 6 | 2 5 1 1 | 16 28 | (+) 5200 | -0.029800 |
|
||
| 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | -0.033832 |
|
||
| 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | -0.036558 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9954
|
||
|
||
|
||
Printed all single excitations greater than 0.199131
|
||
|
||
|
||
Printed all double excitations greater than 0.018622
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.0150 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5748 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1222 % / 0.3030 %
|
||
|
||
||T1||/||T2|| : 15.3036
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 3 1 | 44 | | -0.682937 |
|
||
| 3 5 | 1 1 | 32 | | -0.244481 |
|
||
| 4 6 | 1 1 | 39 | | -0.682937 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 9 5 1 1 | 9 5 | (-) 285 | -0.003348 |
|
||
| 5 3 1 1 | 14 5 1 1 | 14 5 | (-) 290 | -0.003348 |
|
||
| 5 3 1 1 | 2 6 1 2 | 2 13 | (-) 830 | 0.002717 |
|
||
| 1 3 5 1 | 12 2 1 1 | 54 2 | (-) 123 | 0.002903 |
|
||
| 2 3 6 1 | 4 2 1 1 | 59 2 | (-) 128 | 0.002903 |
|
||
| 3 3 7 1 | 4 5 1 2 | 66 12 | (-) 825 | 0.002717 |
|
||
| 5 1 1 3 | 2 6 1 1 | 2 23 | (+) 1520 | -0.002622 |
|
||
| 5 1 1 3 | 2 6 1 1 | 2 23 | (-) 1520 | -0.003402 |
|
||
| 5 1 1 3 | 9 6 1 1 | 9 23 | (-) 1527 | -0.006617 |
|
||
| 5 1 1 3 | 14 6 1 1 | 14 23 | (-) 1532 | -0.005162 |
|
||
| 5 1 1 3 | 2 12 1 1 | 2 29 | (-) 1934 | 0.003181 |
|
||
| 6 1 2 3 | 4 6 1 1 | 32 23 | (+) 1550 | 0.002935 |
|
||
| 6 1 2 3 | 4 6 1 1 | 32 23 | (-) 1550 | 0.003189 |
|
||
| 6 1 2 3 | 7 11 1 1 | 35 28 | (+) 1898 | -0.002619 |
|
||
| 6 1 2 3 | 7 11 1 1 | 35 28 | (-) 1898 | -0.003394 |
|
||
| 6 1 2 3 | 4 12 1 1 | 32 29 | (-) 1964 | 0.002751 |
|
||
| 7 1 3 3 | 3 6 1 1 | 38 23 | (-) 1556 | 0.003236 |
|
||
| 7 1 3 3 | 7 11 1 1 | 42 28 | (+) 1905 | -0.004411 |
|
||
| 7 1 3 3 | 7 11 1 1 | 42 28 | (-) 1905 | -0.005165 |
|
||
| 1 1 5 3 | 5 11 1 1 | 47 28 | (-) 1910 | -0.006620 |
|
||
| 3 1 7 3 | 1 6 1 1 | 63 23 | (-) 1581 | 0.002725 |
|
||
| 3 1 7 3 | 3 11 1 1 | 65 28 | (+) 1928 | 0.002722 |
|
||
| 3 1 7 3 | 3 11 1 1 | 65 28 | (-) 1928 | 0.003229 |
|
||
| 5 7 1 5 | 6 4 1 1 | 6 34 | (-) 2283 | -0.003391 |
|
||
| 5 7 1 5 | 11 4 1 1 | 11 34 | (-) 2288 | -0.003391 |
|
||
| 5 7 1 5 | 3 6 1 1 | 3 36 | (+) 2418 | -0.003311 |
|
||
| 5 7 1 5 | 4 6 1 1 | 4 36 | (+) 2419 | 0.003859 |
|
||
| 5 7 1 5 | 4 6 1 1 | 4 36 | (-) 2419 | -0.004183 |
|
||
| 5 7 1 5 | 5 6 1 1 | 5 36 | (-) 2420 | 0.003860 |
|
||
| 6 7 2 5 | 1 4 1 1 | 29 34 | (-) 2306 | 0.003560 |
|
||
| 6 7 2 5 | 7 4 1 1 | 35 34 | (-) 2312 | 0.003560 |
|
||
| 6 7 2 5 | 7 6 1 1 | 35 36 | (+) 2450 | 0.002643 |
|
||
| 7 7 3 5 | 4 5 1 1 | 39 35 | (-) 2385 | 0.003591 |
|
||
| 1 7 5 5 | 3 5 1 1 | 45 35 | (-) 2391 | 0.004726 |
|
||
| 1 7 5 5 | 6 5 1 1 | 48 35 | (+) 2394 | 0.004499 |
|
||
| 1 7 5 5 | 7 5 1 1 | 49 35 | (+) 2395 | -0.002949 |
|
||
| 2 7 6 5 | 6 5 1 1 | 61 35 | (-) 2407 | 0.003109 |
|
||
| 3 7 7 5 | 6 3 1 1 | 68 33 | (-) 2276 | -0.002950 |
|
||
| 3 7 7 5 | 6 5 1 1 | 68 35 | (-) 2414 | 0.004177 |
|
||
| 5 5 1 7 | 11 4 1 1 | 11 44 | (-) 2978 | -0.003346 |
|
||
| 5 5 1 7 | 3 5 1 1 | 3 45 | (-) 3039 | -0.004792 |
|
||
| 5 5 1 7 | 8 5 1 1 | 8 45 | (+) 3044 | -0.004729 |
|
||
| 5 5 1 7 | 8 5 1 1 | 8 45 | (-) 3044 | -0.004302 |
|
||
| 5 5 1 7 | 12 5 2 1 | 26 45 | (-) 3062 | 0.004651 |
|
||
| 5 5 1 7 | 11 6 1 1 | 11 46 | (-) 3116 | -0.002928 |
|
||
| 5 5 1 7 | 2 6 2 1 | 16 46 | (+) 3121 | -0.003266 |
|
||
| 5 5 1 7 | 2 7 1 1 | 2 47 | (+) 3176 | 0.004025 |
|
||
| 5 5 1 7 | 5 10 1 1 | 5 50 | (-) 3386 | 0.004502 |
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | 0.009671 |
|
||
| 5 5 1 7 | 11 10 1 1 | 11 50 | (-) 3392 | 0.003376 |
|
||
| 5 5 1 7 | 11 12 1 1 | 11 52 | (-) 3530 | 0.003339 |
|
||
| 6 5 2 7 | 4 5 1 1 | 32 45 | (+) 3068 | 0.004946 |
|
||
| 6 5 2 7 | 4 5 1 1 | 32 45 | (-) 3068 | 0.005094 |
|
||
| 6 5 2 7 | 1 10 1 1 | 29 50 | (+) 3410 | -0.003251 |
|
||
| 6 5 2 7 | 1 10 1 1 | 29 50 | (-) 3410 | -0.004815 |
|
||
| 7 5 3 7 | 1 10 1 1 | 36 50 | (-) 3417 | -0.004242 |
|
||
| 7 5 3 7 | 6 10 1 1 | 41 50 | (+) 3422 | -0.004235 |
|
||
| 7 5 3 7 | 6 10 1 1 | 41 50 | (-) 3422 | -0.004732 |
|
||
| 1 5 5 7 | 2 4 1 1 | 44 44 | (+) 3011 | -0.008335 |
|
||
| 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | 0.006016 |
|
||
| 1 5 5 7 | 3 4 1 1 | 45 44 | (+) 3012 | 0.004645 |
|
||
| 1 5 5 7 | 3 4 1 1 | 45 44 | (-) 3012 | -0.005157 |
|
||
| 1 5 5 7 | 5 6 1 1 | 47 46 | (+) 3152 | 0.002611 |
|
||
| 1 5 5 7 | 5 6 1 1 | 47 46 | (-) 3152 | -0.003340 |
|
||
| 1 5 5 7 | 8 11 1 1 | 50 51 | (-) 3500 | -0.002871 |
|
||
| 2 5 6 7 | 7 5 1 1 | 62 45 | (+) 3098 | 0.004197 |
|
||
| 2 5 6 7 | 4 10 1 1 | 59 50 | (-) 3440 | 0.005151 |
|
||
| 3 5 7 7 | 3 4 1 1 | 65 44 | (-) 3032 | -0.004813 |
|
||
| 3 5 7 7 | 3 10 1 1 | 65 50 | (-) 3446 | 0.004708 |
|
||
| 6 3 1 2 | 5 7 2 1 | 12 13 | (+) 4386 | -0.002727 |
|
||
| 4 8 7 5 | 3 2 1 1 | 54 22 | (-) 4914 | -0.003158 |
|
||
| 5 7 2 6 | 12 5 1 1 | 26 28 | (-) 5210 | 0.004743 |
|
||
| 2 7 5 6 | 2 4 1 1 | 33 27 | (-) 5163 | -0.004436 |
|
||
| 4 7 7 6 | 2 5 1 1 | 53 28 | (+) 5237 | 0.003066 |
|
||
| 4 7 7 6 | 2 5 1 1 | 53 28 | (-) 5237 | 0.002840 |
|
||
| 6 6 1 7 | 5 6 1 1 | 5 36 | (+) 5621 | 0.004730 |
|
||
| 6 6 1 7 | 6 6 1 1 | 6 36 | (+) 5622 | -0.004199 |
|
||
| 5 6 2 7 | 7 6 1 1 | 21 36 | (-) 5637 | 0.002879 |
|
||
| 5 2 3 2 | 1 1 1 1 | 18 27 | (+) 7146 | -0.002930 |
|
||
| 8 3 2 3 | 2 7 1 1 | 16 40 | (-) 7846 | 0.005218 |
|
||
| 1 3 7 3 | 2 7 1 1 | 43 40 | (-) 7873 | 0.003116 |
|
||
| 1 3 7 3 | 3 7 1 1 | 44 40 | (-) 7874 | -0.002884 |
|
||
| 7 5 1 5 | 3 1 1 1 | 3 41 | (+) 7887 | -0.005453 |
|
||
| 7 5 1 5 | 3 1 1 1 | 3 41 | (-) 7887 | 0.007539 |
|
||
| 7 5 1 5 | 3 1 2 1 | 10 41 | (+) 7894 | -0.004767 |
|
||
| 7 5 1 5 | 3 1 2 1 | 10 41 | (-) 7894 | 0.008095 |
|
||
| 7 5 1 5 | 6 9 1 1 | 6 49 | (+) 8322 | -0.002931 |
|
||
| 7 5 1 5 | 6 9 1 1 | 6 49 | (-) 8322 | 0.004588 |
|
||
| 7 5 1 5 | 1 9 2 1 | 8 49 | (-) 8324 | -0.004743 |
|
||
| 5 5 3 5 | 2 9 1 1 | 19 49 | (-) 8335 | -0.002684 |
|
||
| 5 5 3 5 | 3 9 1 1 | 20 49 | (+) 8336 | 0.004234 |
|
||
| 5 5 3 5 | 4 9 1 1 | 21 49 | (-) 8337 | -0.003531 |
|
||
| 5 5 3 5 | 9 9 1 1 | 26 49 | (-) 8342 | -0.003400 |
|
||
| 5 5 3 5 | 11 9 1 1 | 28 49 | (-) 8344 | -0.003676 |
|
||
| 5 5 3 5 | 12 9 1 1 | 29 49 | (+) 8345 | -0.002611 |
|
||
| 3 5 5 5 | 1 1 1 1 | 32 41 | (-) 7916 | -0.003158 |
|
||
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | 0.005448 |
|
||
| 1 5 7 5 | 6 9 1 1 | 47 49 | (-) 8363 | 0.008081 |
|
||
| 1 5 7 5 | 13 9 1 1 | 54 49 | (+) 8370 | -0.003066 |
|
||
| 1 5 7 5 | 13 9 1 1 | 54 49 | (-) 8370 | 0.004516 |
|
||
| 7 6 1 6 | 2 2 2 1 | 9 56 | (-) 8703 | 0.004477 |
|
||
| 8 6 2 6 | 2 2 1 1 | 16 56 | (-) 8710 | 0.008120 |
|
||
| 5 6 3 6 | 5 1 1 1 | 22 55 | (+) 8662 | -0.002931 |
|
||
| 5 6 3 6 | 5 1 1 1 | 22 55 | (-) 8662 | 0.004588 |
|
||
| 3 6 5 6 | 6 1 1 1 | 37 55 | (-) 8677 | -0.003623 |
|
||
| 1 6 7 6 | 1 1 1 1 | 42 55 | (-) 8682 | -0.003852 |
|
||
| 1 6 7 6 | 3 1 1 1 | 44 55 | (-) 8684 | -0.003584 |
|
||
| 6 1 3 2 | 3 6 1 1 | 16 20 | (+) 10115 | 0.004411 |
|
||
| 6 4 3 3 | 3 3 1 1 | 16 30 | (-) 10485 | 0.003591 |
|
||
| 4 4 5 3 | 2 3 1 1 | 22 30 | (+) 10491 | 0.004499 |
|
||
| 4 4 5 3 | 3 3 1 1 | 23 30 | (+) 10492 | -0.002949 |
|
||
| 3 4 6 3 | 1 3 1 1 | 24 30 | (+) 10493 | 0.005411 |
|
||
| 3 4 6 3 | 1 3 1 1 | 24 30 | (-) 10493 | -0.004726 |
|
||
| 3 4 6 3 | 2 3 1 1 | 25 30 | (+) 10494 | -0.002643 |
|
||
| 8 6 1 5 | 1 1 1 1 | 1 31 | (-) 10507 | 0.003109 |
|
||
| 7 6 2 5 | 3 1 1 1 | 9 31 | (+) 10515 | -0.003311 |
|
||
| 7 6 2 5 | 4 1 1 1 | 10 31 | (+) 10516 | 0.003859 |
|
||
| 7 6 2 5 | 4 1 1 1 | 10 31 | (-) 10516 | -0.004183 |
|
||
| 7 6 2 5 | 5 1 1 1 | 11 31 | (-) 10517 | -0.004177 |
|
||
| 6 6 3 5 | 3 7 1 1 | 16 37 | (+) 10744 | -0.004946 |
|
||
| 4 6 5 5 | 2 1 1 1 | 22 31 | (-) 10528 | 0.003860 |
|
||
| 4 6 5 5 | 2 5 1 1 | 22 35 | (-) 10676 | 0.010807 |
|
||
| 3 6 6 5 | 7 4 1 1 | 30 34 | (+) 10647 | 0.003321 |
|
||
| 8 5 1 6 | 3 11 2 1 | 6 48 | (-) 11141 | -0.002964 |
|
||
| 7 5 2 6 | 3 1 1 1 | 9 38 | (-) 10774 | -0.002927 |
|
||
| 7 5 2 6 | 7 3 1 1 | 13 40 | (+) 10852 | 0.004025 |
|
||
| 3 5 6 6 | 3 2 1 1 | 26 39 | (-) 10828 | -0.003340 |
|
||
| 3 5 6 6 | 7 8 1 1 | 30 45 | (-) 11054 | -0.007152 |
|
||
| 3 5 6 6 | 7 11 1 1 | 30 48 | (-) 11165 | -0.002638 |
|
||
| 2 5 7 6 | 7 7 1 1 | 37 44 | (-) 11024 | 0.002788 |
|
||
| 2 5 7 6 | 1 8 1 1 | 31 45 | (-) 11055 | 0.005313 |
|
||
| 2 5 7 6 | 3 8 1 1 | 33 45 | (-) 11057 | -0.002982 |
|
||
| 2 5 7 6 | 4 12 1 1 | 34 49 | (-) 11206 | -0.003339 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9975
|
||
|
||
|
||
Printed all single excitations greater than 0.199574
|
||
|
||
|
||
Printed all double excitations greater than 0.002608
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 10938
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 24
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3294980998 8.9660993896
|
||
2 0.3346366451 9.1059263205
|
||
3 1.5244301925 41.4818556707
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -194.273822935565988
|
||
@@ 8 2 -194.268684390249405
|
||
@@ 8 3 -193.078890842799950
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.9661 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8147 %
|
||
|
||
Double Excitation Contribution : 2.1853 %
|
||
|
||
||T1||/||T2|| : 6.6903
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.698834 |
|
||
| 3 6 | 1 1 | 24 | | 0.698848 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.050032 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.047025 |
|
||
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | 0.047025 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.050031 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
Printed all single excitations greater than 0.197803
|
||
|
||
Printed all double excitations greater than 0.029565
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1059 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9159 %
|
||
|
||
Double Excitation Contribution : 2.0841 %
|
||
|
||
||T1||/||T2|| : 6.8544
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.699152 |
|
||
| 3 6 | 1 1 | 24 | | -0.699141 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.050154 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | -0.043698 |
|
||
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | 0.043699 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.050155 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9932
|
||
|
||
Printed all single excitations greater than 0.197905
|
||
|
||
Printed all double excitations greater than 0.028873
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 41.4819 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0188 %
|
||
|
||
Double Excitation Contribution : 99.9812 %
|
||
|
||
||T1||/||T2|| : 0.0137
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.003561 |
|
||
| 2 7 | 2 1 | 32 | | -0.006366 |
|
||
| 2 7 | 3 1 | 33 | | 0.003706 |
|
||
| 3 6 | 1 1 | 24 | | 0.008152 |
|
||
| 3 6 | 2 1 | 25 | | -0.004074 |
|
||
| 3 6 | 3 1 | 26 | | 0.006033 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 8 6 6 | 3 2 1 1 | 41 39 | 4646 | 0.999900 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 1.0000
|
||
|
||
Printed all single excitations greater than 0.002746
|
||
|
||
Printed all double excitations greater than 0.199981
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 21839
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 24
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3133836057 8.5276017003
|
||
2 0.3364186662 9.1544175823
|
||
3 1.5244467922 41.4823073689
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -194.289937429627258
|
||
@@ 8 2 -194.266902369114064
|
||
@@ 8 3 -193.078874243194917
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5276 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3434 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1852 % / 0.4714 %
|
||
|
||
||T1||/||T2|| : 12.3002
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.703980 |
|
||
| 3 6 | 1 1 | 24 | | 0.703980 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.023170 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.021661 |
|
||
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | -0.021661 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.023170 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9966
|
||
|
||
|
||
Printed all single excitations greater than 0.199342
|
||
|
||
|
||
Printed all double excitations greater than 0.016206
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1544 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2840 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1966 % / 0.5193 %
|
||
|
||
||T1||/||T2|| : 11.7758
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | -0.704030 |
|
||
| 3 6 | 1 1 | 24 | | 0.704030 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.023554 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.023760 |
|
||
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.023760 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.023554 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9968
|
||
|
||
|
||
Printed all single excitations greater than 0.199283
|
||
|
||
|
||
Printed all double excitations greater than 0.016923
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 41.4823 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0029 %
|
||
|
||
Double Excitation Contribution (+/-): 99.9971 % / 0.0001 %
|
||
|
||
||T1||/||T2|| : 0.0054
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | -0.003067 |
|
||
| 2 7 | 2 1 | 32 | | -0.001520 |
|
||
| 2 7 | 3 1 | 33 | | -0.001543 |
|
||
| 3 6 | 1 1 | 24 | | 0.003067 |
|
||
| 3 6 | 2 1 | 25 | | 0.001520 |
|
||
| 3 6 | 3 1 | 26 | | 0.001543 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 8 6 6 | 3 2 1 1 | 41 39 | (+) 4646 | 0.999985 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 1.0000
|
||
|
||
|
||
Printed all single excitations greater than 0.001074
|
||
|
||
|
||
Printed all double excitations greater than 0.199997
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 68
|
||
Number of t2 amplitudes : 12107
|
||
Total number of amplitudes in ccsd : 12175
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -194.6033210353469372
|
||
Iter. 1: Coupled cluster CCSD energy : -194.5976322515110724
|
||
Iter. 2: Coupled cluster CCSD energy : -194.6023754878009129
|
||
Iter. 3: Coupled cluster CCSD energy : -194.6027133995794713
|
||
Iter. 4: Coupled cluster CCSD energy : -194.6026440349444044
|
||
Iter. 5: Coupled cluster CCSD energy : -194.6026433144594421
|
||
Iter. 6: Coupled cluster CCSD energy : -194.6026415175963962
|
||
Iter. 7: Coupled cluster CCSD energy : -194.6026410185985185
|
||
Iter. 8: Coupled cluster CCSD energy : -194.6026409079351822
|
||
Iter. 9: Coupled cluster CCSD energy : -194.6026409094155838
|
||
|
||
CCSD energy converged to within 0.10D-07 is -194.602640909416
|
||
Final 2-norm of the CC vector function: 4.41294268D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -194.1266852920
|
||
|
||
Total RSTAR energy: -194.6033210353
|
||
|
||
Total CCSD energy: -194.6026409094
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
Gamma-intermediate calculated
|
||
BF-intermediate calculated
|
||
C-intermediate calculated
|
||
D-intermediate calculated
|
||
|
||
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating triplet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
Triplet D and CD intermediate calculated
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+---------------------------+
|
||
! CCSD Excitation Energies !
|
||
+---------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12175
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7707628790 20.9735248351
|
||
2 0.8711007602 23.7038574714
|
||
3 0.9078492270 24.7038341214
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -193.831878030420910
|
||
@@ 1 2 -193.731540149216585
|
||
@@ 1 3 -193.694791682386580
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9735 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7348 %
|
||
|
||
Double Excitation Contribution : 3.2652 %
|
||
|
||
||T1||/||T2|| : 5.4429
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 55 | | 0.694737 |
|
||
| 7 7 | 1 1 | 62 | | -0.694737 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.043617 |
|
||
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.043617 |
|
||
| 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | 0.087637 |
|
||
| 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | -0.087637 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9922
|
||
|
||
Printed all single excitations greater than 0.196708
|
||
|
||
Printed all double excitations greater than 0.036140
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7039 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.1522 %
|
||
|
||
Double Excitation Contribution : 95.8478 %
|
||
|
||
||T1||/||T2|| : 0.2081
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 55 | | -0.140566 |
|
||
| 7 7 | 1 1 | 62 | | -0.140566 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | -0.415726 |
|
||
| 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | -0.415726 |
|
||
| 2 3 7 6 | 1 1 1 1 | 31 24 | 11893 | -0.709262 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9425
|
||
|
||
Printed all single excitations greater than 0.040754
|
||
|
||
Printed all double excitations greater than 0.195804
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.7038 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.7680 %
|
||
|
||
Double Excitation Contribution : 97.2320 %
|
||
|
||
||T1||/||T2|| : 0.1687
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 55 | | 0.117488 |
|
||
| 7 7 | 1 1 | 62 | | -0.117488 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | -0.478435 |
|
||
| 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | 0.478435 |
|
||
| 1 1 6 6 | 1 1 1 1 | 39 39 | 9214 | 0.344308 |
|
||
| 1 1 6 6 | 2 1 1 1 | 40 39 | 9253 | -0.267485 |
|
||
| 1 1 7 7 | 1 1 1 1 | 42 42 | 10822 | -0.344308 |
|
||
| 1 1 7 7 | 2 1 1 1 | 43 42 | 10864 | 0.267485 |
|
||
| 3 3 6 6 | 1 1 1 1 | 24 24 | 11704 | -0.220528 |
|
||
| 2 2 7 7 | 1 1 1 1 | 31 31 | 11900 | 0.220528 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
Printed all single excitations greater than 0.033274
|
||
|
||
Printed all double excitations greater than 0.197213
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 24282
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7051207738 19.1873122901
|
||
2 0.7395650793 20.1245895201
|
||
3 0.8959883482 24.3810831908
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -193.897520135621107
|
||
@@ 1 2 -193.863075830153292
|
||
@@ 1 3 -193.706652561203668
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1873 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4698 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3285 % / 0.2017 %
|
||
|
||
||T1||/||T2|| : 13.6968
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 55 | | 0.699077 |
|
||
| 7 7 | 1 1 | 62 | | 0.699077 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | 0.028491 |
|
||
| 3 2 7 6 | 1 1 1 1 | 63 56 | (+) 8028 | 0.034629 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9897
|
||
|
||
|
||
Printed all single excitations greater than 0.199469
|
||
|
||
|
||
Printed all double excitations greater than 0.014563
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1246 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1861 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1224 % / 0.6915 %
|
||
|
||
||T1||/||T2|| : 11.0390
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 55 | | 0.702807 |
|
||
| 7 7 | 1 1 | 62 | | -0.702807 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | 0.034141 |
|
||
| 3 2 7 6 | 1 1 1 1 | 63 56 | (-) 8028 | 0.051171 |
|
||
| 2 3 7 6 | 1 1 1 1 | 31 24 | (-) 11893 | 0.020468 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9960
|
||
|
||
|
||
Printed all single excitations greater than 0.199184
|
||
|
||
|
||
Printed all double excitations greater than 0.018044
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.3811 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2918 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0048 % / 99.7034 %
|
||
|
||
||T1||/||T2|| : 0.0541
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 55 | | 0.037122 |
|
||
| 7 7 | 1 1 | 62 | | -0.037122 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 7 6 | 1 1 1 1 | 31 24 | (-) 11893 | -0.986163 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
|
||
Printed all single excitations greater than 0.010804
|
||
|
||
|
||
Printed all double excitations greater than 0.199708
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11448
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3385435260 9.2122379590
|
||
2 0.9427934581 25.6547150181
|
||
3 1.0400970257 28.3024797824
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -194.264097383370256
|
||
@@ 2 2 -193.659847451348554
|
||
@@ 2 3 -193.562543883699448
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2122 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8365 %
|
||
|
||
Double Excitation Contribution : 3.1635 %
|
||
|
||
||T1||/||T2|| : 5.5327
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 38 | | 0.982201 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | 0.043142 |
|
||
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | 0.098545 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | 0.073951 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9908
|
||
|
||
Printed all single excitations greater than 0.196811
|
||
|
||
Printed all double excitations greater than 0.035572
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.6547 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0087 %
|
||
|
||
Double Excitation Contribution : 99.9913 %
|
||
|
||
||T1||/||T2|| : 0.0093
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | 0.002858 |
|
||
| 2 1 | 1 2 | 8 | | -0.007946 |
|
||
| 5 6 | 3 1 | 40 | | -0.002798 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.334703 |
|
||
| 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | 0.378332 |
|
||
| 4 1 7 5 | 3 9 1 1 | 54 51 | 8424 | -0.205696 |
|
||
| 3 3 6 5 | 3 4 1 1 | 26 35 | 10680 | -0.776963 |
|
||
| 3 3 6 5 | 4 4 1 1 | 27 35 | 10681 | 0.254317 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
Printed all single excitations greater than 0.002000
|
||
|
||
Printed all double excitations greater than 0.199991
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.3025 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.6737 %
|
||
|
||
Double Excitation Contribution : 98.3263 %
|
||
|
||
||T1||/||T2|| : 0.1305
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 38 | | 0.026064 |
|
||
| 5 6 | 2 1 | 39 | | 0.123870 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | 0.707658 |
|
||
| 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | 0.408453 |
|
||
| 1 1 6 5 | 9 9 1 1 | 47 51 | 8417 | 0.256765 |
|
||
| 3 3 6 5 | 3 4 1 1 | 26 35 | 10680 | 0.308754 |
|
||
| 3 3 6 5 | 4 4 1 1 | 27 35 | 10681 | 0.299012 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9666
|
||
|
||
Printed all single excitations greater than 0.025874
|
||
|
||
Printed all double excitations greater than 0.198319
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 22842
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3194969707 8.6939548243
|
||
2 0.8884594627 24.1762117946
|
||
3 0.9194944003 25.0207154067
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -194.283143938692717
|
||
@@ 2 2 -193.714181446710313
|
||
@@ 2 3 -193.683146509070667
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6940 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0905 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2349 % / 0.6746 %
|
||
|
||
||T1||/||T2|| : 10.4380
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 38 | | 0.991550 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | -0.042863 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | 0.029471 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | -0.038082 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9936
|
||
|
||
|
||
Printed all single excitations greater than 0.199088
|
||
|
||
|
||
Printed all double excitations greater than 0.019073
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.1762 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0135 %
|
||
|
||
Double Excitation Contribution (+/-): 43.5240 % / 56.4625 %
|
||
|
||
||T1||/||T2|| : 0.0116
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | 0.008467 |
|
||
| 1 2 | 2 1 | 16 | | -0.002895 |
|
||
| 2 1 | 1 2 | 8 | | 0.006759 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.537009 |
|
||
| 1 1 6 5 | 1 8 1 1 | 39 50 | (+) 8355 | 0.612629 |
|
||
| 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | 0.229551 |
|
||
| 4 1 7 5 | 3 9 1 1 | 54 51 | (+) 8424 | -0.228424 |
|
||
| 3 3 6 5 | 3 4 1 1 | 26 35 | (-) 10680 | -0.384775 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9575
|
||
|
||
|
||
Printed all single excitations greater than 0.002325
|
||
|
||
|
||
Printed all double excitations greater than 0.199986
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.0207 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0006 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0198 % / 99.9796 %
|
||
|
||
||T1||/||T2|| : 0.0024
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 1 | 17 | | 0.000522 |
|
||
| 4 3 | 1 1 | 28 | | 0.000523 |
|
||
| 5 6 | 4 1 | 41 | | 0.001523 |
|
||
| 8 7 | 1 1 | 52 | | 0.001522 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | -0.468674 |
|
||
| 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | 0.468673 |
|
||
| 3 3 6 5 | 3 4 1 1 | 26 35 | (-) 10680 | -0.468674 |
|
||
| 2 1 7 7 | 4 4 1 1 | 34 45 | (-) 11058 | -0.468674 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9374
|
||
|
||
|
||
Printed all single excitations greater than 0.000477
|
||
|
||
|
||
Printed all double excitations greater than 0.199999
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11448
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3385435259 9.2122379556
|
||
2 0.9427934582 25.6547150206
|
||
3 1.0400970255 28.3024797776
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -194.264097383495454
|
||
@@ 3 2 -193.659847451257292
|
||
@@ 3 3 -193.562543883875634
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2122 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8365 %
|
||
|
||
Double Excitation Contribution : 3.1635 %
|
||
|
||
||T1||/||T2|| : 5.5327
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 41 | | 0.982201 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | 0.043142 |
|
||
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | 0.073951 |
|
||
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | 0.098545 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9908
|
||
|
||
Printed all single excitations greater than 0.196811
|
||
|
||
Printed all double excitations greater than 0.035572
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.6547 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0087 %
|
||
|
||
Double Excitation Contribution : 99.9913 %
|
||
|
||
||T1||/||T2|| : 0.0093
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.002858 |
|
||
| 3 1 | 1 2 | 8 | | -0.007946 |
|
||
| 5 7 | 3 1 | 43 | | -0.002798 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | 0.378311 |
|
||
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.334682 |
|
||
| 3 1 5 5 | 7 13 1 1 | 38 55 | 8624 | -0.205701 |
|
||
| 2 1 7 6 | 1 7 1 1 | 31 45 | 11055 | -0.776984 |
|
||
| 2 1 7 6 | 2 7 1 1 | 32 45 | 11056 | 0.254312 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
Printed all single excitations greater than 0.002000
|
||
|
||
Printed all double excitations greater than 0.199991
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.3025 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.6737 %
|
||
|
||
Double Excitation Contribution : 98.3263 %
|
||
|
||
||T1||/||T2|| : 0.1305
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 41 | | 0.026064 |
|
||
| 5 7 | 2 1 | 42 | | 0.123870 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | 0.408443 |
|
||
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | 0.707668 |
|
||
| 1 1 7 5 | 4 13 1 1 | 45 55 | 8631 | 0.256768 |
|
||
| 2 1 7 6 | 1 7 1 1 | 31 45 | 11055 | 0.308744 |
|
||
| 2 1 7 6 | 2 7 1 1 | 32 45 | 11056 | 0.299009 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9666
|
||
|
||
Printed all single excitations greater than 0.025874
|
||
|
||
Printed all double excitations greater than 0.198319
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 22842
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3194970236 8.6939562619
|
||
2 0.8884594698 24.1762119874
|
||
3 0.9380762916 25.5263543884
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -194.283143885858891
|
||
@@ 3 2 -193.714181439626969
|
||
@@ 3 3 -193.664564617837812
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6940 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0905 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2349 % / 0.6746 %
|
||
|
||
||T1||/||T2|| : 10.4380
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 41 | | 0.991550 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | -0.038082 |
|
||
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | -0.042863 |
|
||
| 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | -0.029472 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9936
|
||
|
||
|
||
Printed all single excitations greater than 0.199088
|
||
|
||
|
||
Printed all double excitations greater than 0.019073
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.1762 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0135 %
|
||
|
||
Double Excitation Contribution (+/-): 43.5240 % / 56.4625 %
|
||
|
||
||T1||/||T2|| : 0.0116
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.008469 |
|
||
| 1 3 | 2 1 | 19 | | -0.002894 |
|
||
| 3 1 | 1 2 | 8 | | 0.006760 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | 0.229688 |
|
||
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.536871 |
|
||
| 2 1 7 6 | 1 7 1 1 | 31 45 | (+) 11055 | -0.612629 |
|
||
| 2 1 7 6 | 1 7 1 1 | 31 45 | (-) 11055 | -0.384912 |
|
||
| 2 1 7 6 | 2 7 1 1 | 32 45 | (+) 11056 | 0.228423 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9575
|
||
|
||
|
||
Printed all single excitations greater than 0.002325
|
||
|
||
|
||
Printed all double excitations greater than 0.199986
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.5264 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5156 %
|
||
|
||
Double Excitation Contribution (+/-): 54.7816 % / 44.7029 %
|
||
|
||
||T1||/||T2|| : 0.0720
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.017138 |
|
||
| 5 7 | 1 1 | 41 | | -0.025440 |
|
||
| 5 7 | 2 1 | 42 | | -0.062849 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.512502 |
|
||
| 2 1 7 6 | 1 7 1 1 | 31 45 | (+) 11055 | 0.683119 |
|
||
| 2 1 7 6 | 1 7 1 1 | 31 45 | (-) 11055 | -0.321956 |
|
||
| 2 1 7 6 | 2 7 1 1 | 32 45 | (+) 11056 | -0.268970 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9540
|
||
|
||
|
||
Printed all single excitations greater than 0.014360
|
||
|
||
|
||
Printed all double excitations greater than 0.199484
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 10938
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7652908625 20.8246236912
|
||
2 0.7707628950 20.9735252705
|
||
3 0.9078489616 24.7038268996
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -193.837350046940315
|
||
@@ 4 2 -193.831878014420369
|
||
@@ 4 3 -193.694791947784637
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8246 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5784 %
|
||
|
||
Double Excitation Contribution : 3.4216 %
|
||
|
||
||T1||/||T2|| : 5.3128
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | -0.693929 |
|
||
| 7 6 | 1 1 | 24 | | 0.693929 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.039529 |
|
||
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.039529 |
|
||
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.039529 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.039529 |
|
||
| 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | 0.063781 |
|
||
| 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | 0.063781 |
|
||
| 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | -0.063781 |
|
||
| 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | -0.063781 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9928
|
||
|
||
Printed all single excitations greater than 0.196549
|
||
|
||
Printed all double excitations greater than 0.036995
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9735 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7744 %
|
||
|
||
Double Excitation Contribution : 5.2256 %
|
||
|
||
||T1||/||T2|| : 4.2587
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | 0.687661 |
|
||
| 7 6 | 1 1 | 24 | | 0.687661 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.049525 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | 0.049525 |
|
||
| 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | 0.073786 |
|
||
| 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | 0.099703 |
|
||
| 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | 0.099703 |
|
||
| 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | 0.073786 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
Printed all single excitations greater than 0.194704
|
||
|
||
Printed all double excitations greater than 0.045719
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.7038 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.5343 %
|
||
|
||
Double Excitation Contribution : 98.4657 %
|
||
|
||
||T1||/||T2|| : 0.1248
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | 0.087472 |
|
||
| 7 6 | 1 1 | 24 | | 0.087472 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 6 6 | 1 4 1 1 | 39 42 | 7685 | 0.512693 |
|
||
| 4 1 6 6 | 2 4 1 1 | 40 42 | 7686 | -0.199154 |
|
||
| 4 1 6 6 | 1 5 1 1 | 39 43 | 7739 | -0.199154 |
|
||
| 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | -0.520403 |
|
||
| 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | -0.520403 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9482
|
||
|
||
Printed all single excitations greater than 0.024774
|
||
|
||
Printed all double excitations greater than 0.198460
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 21839
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7395650875 20.1245897449
|
||
2 0.7637306351 20.7821677436
|
||
3 0.8721053558 23.7311939071
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -193.863075821892352
|
||
@@ 4 2 -193.838910274353339
|
||
@@ 4 3 -193.730535553658598
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1246 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1860 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1224 % / 0.6916 %
|
||
|
||
||T1||/||T2|| : 11.0389
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | 0.702807 |
|
||
| 7 6 | 1 1 | 24 | | 0.702807 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | -0.020371 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | -0.020371 |
|
||
| 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | -0.035819 |
|
||
| 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | -0.035819 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9956
|
||
|
||
|
||
Printed all single excitations greater than 0.199184
|
||
|
||
|
||
Printed all double excitations greater than 0.018044
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7822 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6896 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1252 % / 1.1852 %
|
||
|
||
||T1||/||T2|| : 8.6782
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | 0.701517 |
|
||
| 7 6 | 1 1 | 24 | | -0.701517 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.025803 |
|
||
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | -0.025803 |
|
||
| 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | 0.054941 |
|
||
| 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | -0.054941 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9958
|
||
|
||
|
||
Printed all single excitations greater than 0.198685
|
||
|
||
|
||
Printed all double excitations greater than 0.022895
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7312 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.7259 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1346 % / 95.1395 %
|
||
|
||
||T1||/||T2|| : 0.2227
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | 0.153485 |
|
||
| 7 6 | 1 1 | 24 | | -0.153485 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 6 6 | 1 4 1 1 | 39 42 | (-) 7685 | -0.536626 |
|
||
| 4 1 6 6 | 2 4 1 1 | 40 42 | (-) 7686 | 0.204919 |
|
||
| 4 1 6 6 | 1 5 1 1 | 39 43 | (-) 7739 | 0.204919 |
|
||
| 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | -0.516862 |
|
||
| 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | 0.516862 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
|
||
Printed all single excitations greater than 0.043478
|
||
|
||
|
||
Printed all double excitations greater than 0.195217
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11962
|
||
Converging for 3 roots.
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3292319832 8.9588579885
|
||
2 0.3647609411 9.9256501121
|
||
3 1.0423929299 28.3649545143
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -194.273408926237181
|
||
@@ 5 2 -194.237879968349489
|
||
@@ 5 3 -193.560247979477936
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.9589 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4286 %
|
||
|
||
Double Excitation Contribution : 2.5714 %
|
||
|
||
||T1||/||T2|| : 6.1554
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | 0.697430 |
|
||
| 3 7 | 1 1 | 63 | | -0.697430 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | 0.033245 |
|
||
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.073420 |
|
||
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | -0.033244 |
|
||
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.073420 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9929
|
||
|
||
Printed all single excitations greater than 0.197412
|
||
|
||
Printed all double excitations greater than 0.032071
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9257 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1920 %
|
||
|
||
Double Excitation Contribution : 2.8080 %
|
||
|
||
||T1||/||T2|| : 5.8833
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | 0.696120 |
|
||
| 3 7 | 1 1 | 63 | | 0.696120 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | 0.048833 |
|
||
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.072131 |
|
||
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | 0.048833 |
|
||
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.072131 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9921
|
||
|
||
Printed all single excitations greater than 0.197172
|
||
|
||
Printed all double excitations greater than 0.033514
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.3650 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3060 %
|
||
|
||
Double Excitation Contribution : 99.6940 %
|
||
|
||
||T1||/||T2|| : 0.0554
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 43 | | 0.047265 |
|
||
| 1 5 | 2 1 | 44 | | -0.012577 |
|
||
| 5 1 | 1 2 | 15 | | 0.023951 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 6 | 7 2 1 1 | 38 39 | 6782 | 0.579206 |
|
||
| 2 5 5 6 | 7 3 1 1 | 38 40 | 6836 | -0.365441 |
|
||
| 4 5 6 7 | 3 2 1 1 | 41 42 | 9863 | 0.579235 |
|
||
| 4 5 6 7 | 3 3 1 1 | 41 43 | 9917 | -0.365460 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9701
|
||
|
||
Printed all single excitations greater than 0.011063
|
||
|
||
Printed all double excitations greater than 0.199694
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 23855
|
||
Converging for 3 roots.
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2857404608 7.7753934644
|
||
2 0.3136030104 8.5335720041
|
||
3 0.9823707661 26.7316683537
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -194.316900448568617
|
||
@@ 5 2 -194.289037899062606
|
||
@@ 5 3 -193.620270143288593
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7754 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4048 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1800 % / 0.4151 %
|
||
|
||
||T1||/||T2|| : 12.9237
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | 0.702556 |
|
||
| 3 7 | 1 1 | 63 | | 0.702559 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 7 2 1 1 | 7 56 | (+) 3802 | 0.020030 |
|
||
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.016994 |
|
||
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.022867 |
|
||
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | -0.016995 |
|
||
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | -0.022865 |
|
||
| 2 7 7 6 | 1 1 1 1 | 31 24 | (+) 11406 | -0.020030 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9948
|
||
|
||
|
||
Printed all single excitations greater than 0.199404
|
||
|
||
|
||
Printed all double excitations greater than 0.015429
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5336 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3331 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1404 % / 0.5265 %
|
||
|
||
||T1||/||T2|| : 12.2041
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | 0.703902 |
|
||
| 3 7 | 1 1 | 63 | | -0.703899 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.026243 |
|
||
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.022957 |
|
||
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | 0.026242 |
|
||
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.022957 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9967
|
||
|
||
|
||
Printed all single excitations greater than 0.199332
|
||
|
||
|
||
Printed all double excitations greater than 0.016333
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.7317 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0028 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0619 % / 99.9353 %
|
||
|
||
||T1||/||T2|| : 0.0053
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | 0.003558 |
|
||
| 3 7 | 1 1 | 63 | | -0.003559 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 6 | 7 2 1 1 | 38 39 | (-) 6782 | -0.685534 |
|
||
| 4 5 6 7 | 3 2 1 1 | 41 42 | (-) 9863 | 0.685535 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9695
|
||
|
||
|
||
Printed all single excitations greater than 0.001060
|
||
|
||
|
||
Printed all double excitations greater than 0.199997
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11448
|
||
Converging for 3 roots.
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3913315757 10.6486738602
|
||
2 0.4789303655 13.0323581859
|
||
3 0.9381174619 25.5274746907
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -194.211309333701792
|
||
@@ 6 2 -194.123710543899591
|
||
@@ 6 3 -193.664523447483759
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6487 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4542 %
|
||
|
||
Double Excitation Contribution : 2.5458 %
|
||
|
||
||T1||/||T2|| : 6.1871
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 39 | | 0.939538 |
|
||
| 1 6 | 2 1 | 40 | | -0.298554 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.032185 |
|
||
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | 0.074457 |
|
||
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | 0.052004 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9905
|
||
|
||
Printed all single excitations greater than 0.197438
|
||
|
||
Printed all double excitations greater than 0.031911
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0324 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8159 %
|
||
|
||
Double Excitation Contribution : 3.1841 %
|
||
|
||
||T1||/||T2|| : 5.5142
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 39 | | 0.293065 |
|
||
| 1 6 | 2 1 | 40 | | 0.937574 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.044617 |
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.052887 |
|
||
| 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | 0.087918 |
|
||
| 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | 0.064403 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9908
|
||
|
||
Printed all single excitations greater than 0.196790
|
||
|
||
Printed all double excitations greater than 0.035688
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.5275 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1536 %
|
||
|
||
Double Excitation Contribution : 99.8464 %
|
||
|
||
||T1||/||T2|| : 0.0392
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 39 | | 0.029188 |
|
||
| 1 6 | 2 1 | 40 | | 0.014840 |
|
||
| 2 5 | 1 1 | 32 | | 0.018716 |
|
||
| 5 2 | 1 1 | 15 | | -0.008258 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | 0.707171 |
|
||
| 3 7 6 5 | 2 5 1 1 | 25 35 | 10679 | 0.647413 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9595
|
||
|
||
Printed all single excitations greater than 0.007839
|
||
|
||
Printed all double excitations greater than 0.199846
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 22842
|
||
Converging for 3 roots.
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3645691081 9.9204300719
|
||
2 0.4708569336 12.8126689287
|
||
3 0.9150380486 24.8994519082
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -194.238071801304699
|
||
@@ 6 2 -194.131783975795457
|
||
@@ 6 3 -193.687602860777730
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9204 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2979 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1769 % / 0.5253 %
|
||
|
||
||T1||/||T2|| : 11.8920
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 39 | | 0.966331 |
|
||
| 1 6 | 2 1 | 40 | | -0.231521 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | -0.033112 |
|
||
| 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | 0.020010 |
|
||
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | -0.027745 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9948
|
||
|
||
|
||
Printed all single excitations greater than 0.199297
|
||
|
||
|
||
Printed all double excitations greater than 0.016759
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8127 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1016 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2193 % / 0.6792 %
|
||
|
||
||T1||/||T2|| : 10.5027
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 39 | | 0.228677 |
|
||
| 1 6 | 2 1 | 40 | | 0.966668 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.023276 |
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.020059 |
|
||
| 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | -0.038654 |
|
||
| 6 5 1 5 | 7 11 2 1 | 14 51 | (+) 6440 | 0.025033 |
|
||
| 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | -0.033606 |
|
||
| 3 7 6 5 | 2 5 1 1 | 25 35 | (+) 10679 | 0.019283 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9956
|
||
|
||
|
||
Printed all single excitations greater than 0.199100
|
||
|
||
|
||
Printed all double excitations greater than 0.018957
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.8995 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1399 %
|
||
|
||
Double Excitation Contribution (+/-): 11.9800 % / 87.8800 %
|
||
|
||
||T1||/||T2|| : 0.0374
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 39 | | 0.024844 |
|
||
| 2 5 | 1 1 | 32 | | 0.023922 |
|
||
| 5 2 | 1 1 | 15 | | 0.010520 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.499782 |
|
||
| 3 7 6 5 | 2 5 1 1 | 25 35 | (+) 10679 | -0.338405 |
|
||
| 3 7 6 5 | 2 5 1 1 | 25 35 | (-) 10679 | -0.740914 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9563
|
||
|
||
|
||
Printed all single excitations greater than 0.007481
|
||
|
||
|
||
Printed all double excitations greater than 0.199860
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11448
|
||
Converging for 3 roots.
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3913316264 10.6486752386
|
||
2 0.4789303387 13.0323574549
|
||
3 0.9381172379 25.5274685936
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -194.211309283047257
|
||
@@ 7 2 -194.123710570763194
|
||
@@ 7 3 -193.664523671546533
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6487 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4542 %
|
||
|
||
Double Excitation Contribution : 2.5458 %
|
||
|
||
||T1||/||T2|| : 6.1871
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 42 | | 0.939538 |
|
||
| 1 7 | 2 1 | 43 | | -0.298554 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.032185 |
|
||
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | 0.052004 |
|
||
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | 0.074457 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9905
|
||
|
||
Printed all single excitations greater than 0.197438
|
||
|
||
Printed all double excitations greater than 0.031911
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0324 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8159 %
|
||
|
||
Double Excitation Contribution : 3.1841 %
|
||
|
||
||T1||/||T2|| : 5.5142
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 42 | | 0.293066 |
|
||
| 1 7 | 2 1 | 43 | | 0.937574 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.052887 |
|
||
| 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.044617 |
|
||
| 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | 0.064405 |
|
||
| 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | 0.087917 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9908
|
||
|
||
Printed all single excitations greater than 0.196790
|
||
|
||
Printed all double excitations greater than 0.035688
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.5275 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1536 %
|
||
|
||
Double Excitation Contribution : 99.8464 %
|
||
|
||
||T1||/||T2|| : 0.0392
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 42 | | 0.029188 |
|
||
| 1 7 | 2 1 | 43 | | 0.014839 |
|
||
| 3 5 | 1 1 | 32 | | 0.018720 |
|
||
| 5 3 | 1 1 | 18 | | -0.008261 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | 0.707168 |
|
||
| 3 5 6 6 | 7 8 1 1 | 30 45 | 11054 | 0.647417 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9595
|
||
|
||
Printed all single excitations greater than 0.007839
|
||
|
||
Printed all double excitations greater than 0.199846
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 22842
|
||
Converging for 3 roots.
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3645691090 9.9204300964
|
||
2 0.4708569341 12.8126689423
|
||
3 0.9150380498 24.8994519397
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -194.238071800403048
|
||
@@ 7 2 -194.131783975293899
|
||
@@ 7 3 -193.687602859619460
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9204 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2979 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1769 % / 0.5253 %
|
||
|
||
||T1||/||T2|| : 11.8920
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 42 | | 0.966331 |
|
||
| 1 7 | 2 1 | 43 | | -0.231521 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | -0.020010 |
|
||
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | -0.027745 |
|
||
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | -0.033112 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9948
|
||
|
||
|
||
Printed all single excitations greater than 0.199297
|
||
|
||
|
||
Printed all double excitations greater than 0.016759
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8127 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1016 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2193 % / 0.6792 %
|
||
|
||
||T1||/||T2|| : 10.5027
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 42 | | 0.228677 |
|
||
| 1 7 | 2 1 | 43 | | 0.966668 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.020059 |
|
||
| 1 5 5 7 | 2 4 1 1 | 44 44 | (+) 3011 | -0.019283 |
|
||
| 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.023276 |
|
||
| 5 7 2 6 | 2 5 1 1 | 16 28 | (+) 5200 | -0.025033 |
|
||
| 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | -0.033606 |
|
||
| 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | -0.038654 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9956
|
||
|
||
|
||
Printed all single excitations greater than 0.199100
|
||
|
||
|
||
Printed all double excitations greater than 0.018957
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.8995 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1399 %
|
||
|
||
Double Excitation Contribution (+/-): 11.9800 % / 87.8801 %
|
||
|
||
||T1||/||T2|| : 0.0374
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 42 | | 0.024844 |
|
||
| 3 5 | 1 1 | 32 | | 0.023923 |
|
||
| 5 3 | 1 1 | 18 | | 0.010520 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.499829 |
|
||
| 1 5 5 7 | 2 4 1 1 | 44 44 | (+) 3011 | 0.338405 |
|
||
| 3 5 6 6 | 7 8 1 1 | 30 45 | (-) 11054 | -0.740867 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9563
|
||
|
||
|
||
Printed all single excitations greater than 0.007481
|
||
|
||
|
||
Printed all double excitations greater than 0.199860
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 10938
|
||
Converging for 3 roots.
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3292320080 8.9588586632
|
||
2 0.3344530353 9.1009300451
|
||
3 1.0092398161 27.4628123962
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -194.273408901440490
|
||
@@ 8 2 -194.268187874066115
|
||
@@ 8 3 -193.593401093305204
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.9589 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4286 %
|
||
|
||
Double Excitation Contribution : 2.5714 %
|
||
|
||
||T1||/||T2|| : 6.1554
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.697460 |
|
||
| 3 6 | 1 1 | 24 | | 0.697400 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.057898 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.048761 |
|
||
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | 0.048767 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.057905 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9921
|
||
|
||
Printed all single excitations greater than 0.197412
|
||
|
||
Printed all double excitations greater than 0.032071
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1009 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6011 %
|
||
|
||
Double Excitation Contribution : 2.3989 %
|
||
|
||
||T1||/||T2|| : 6.3785
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.697986 |
|
||
| 3 6 | 1 1 | 24 | | -0.697981 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.057957 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | -0.044886 |
|
||
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | 0.044885 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.057961 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9925
|
||
|
||
Printed all single excitations greater than 0.197586
|
||
|
||
Printed all double excitations greater than 0.030977
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.4628 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0083 %
|
||
|
||
Double Excitation Contribution : 99.9917 %
|
||
|
||
||T1||/||T2|| : 0.0091
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | -0.006166 |
|
||
| 3 6 | 1 1 | 24 | | 0.006167 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 8 6 6 | 3 2 1 1 | 41 39 | 4646 | 0.681783 |
|
||
| 3 5 5 6 | 7 5 1 1 | 38 42 | 7721 | -0.681779 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9642
|
||
|
||
Printed all single excitations greater than 0.002000
|
||
|
||
Printed all double excitations greater than 0.199992
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 21839
|
||
Converging for 3 roots.
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3136028502 8.5335676462
|
||
2 0.3366917178 9.1618476941
|
||
3 0.9698861066 26.3919434858
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -194.289038059212686
|
||
@@ 8 2 -194.265949191588419
|
||
@@ 8 3 -193.632754802843351
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5336 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3331 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1404 % / 0.5266 %
|
||
|
||
||T1||/||T2|| : 12.2041
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.703901 |
|
||
| 3 6 | 1 1 | 24 | | 0.703901 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.025985 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.023216 |
|
||
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | -0.023216 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.025985 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9967
|
||
|
||
|
||
Printed all single excitations greater than 0.199332
|
||
|
||
|
||
Printed all double excitations greater than 0.016333
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1618 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2681 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1515 % / 0.5804 %
|
||
|
||
||T1||/||T2|| : 11.6461
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | -0.703937 |
|
||
| 3 6 | 1 1 | 24 | | 0.703937 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.025887 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.024916 |
|
||
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.024916 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.025887 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9968
|
||
|
||
|
||
Printed all single excitations greater than 0.199267
|
||
|
||
|
||
Printed all double excitations greater than 0.017110
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.3919 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0281 %
|
||
|
||
Double Excitation Contribution (+/-): 45.9883 % / 53.9837 %
|
||
|
||
||T1||/||T2|| : 0.0168
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | -0.009908 |
|
||
| 2 7 | 2 1 | 32 | | 0.003862 |
|
||
| 2 7 | 3 1 | 33 | | -0.004492 |
|
||
| 3 6 | 1 1 | 24 | | 0.009908 |
|
||
| 3 6 | 2 1 | 25 | | -0.003862 |
|
||
| 3 6 | 3 1 | 26 | | 0.004492 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 8 6 6 | 3 2 1 1 | 41 39 | (+) 4646 | 0.664741 |
|
||
| 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | -0.432376 |
|
||
| 1 8 6 6 | 3 3 1 1 | 41 40 | (-) 4700 | 0.262087 |
|
||
| 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | 0.432376 |
|
||
| 3 5 5 6 | 7 6 1 1 | 38 43 | (-) 7775 | -0.262087 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
|
||
Printed all single excitations greater than 0.003350
|
||
|
||
|
||
Printed all double excitations greater than 0.199972
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 68
|
||
Number of t2 amplitudes : 12107
|
||
Total number of amplitudes in ccsd : 12175
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -194.6026409094155838
|
||
Iter. 1: Coupled cluster CC3 energy : -194.6119038864566448
|
||
Iter. 2: Coupled cluster CC3 energy : -194.6116883293950934
|
||
Iter. 3: Coupled cluster CC3 energy : -194.6118626810167598
|
||
Iter. 4: Coupled cluster CC3 energy : -194.6118899434743241
|
||
Iter. 5: Coupled cluster CC3 energy : -194.6118776114863920
|
||
Iter. 6: Coupled cluster CC3 energy : -194.6118786534563867
|
||
Iter. 7: Coupled cluster CC3 energy : -194.6118787134977026
|
||
Iter. 8: Coupled cluster CC3 energy : -194.6118786583468250
|
||
Iter. 9: Coupled cluster CC3 energy : -194.6118786679782602
|
||
|
||
CC3 energy converged to within 0.10D-07 is -194.611878667978
|
||
Final 2-norm of the CC vector function: 2.36333967D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -194.1266852920
|
||
|
||
Total RSTAR energy: -194.6026409094
|
||
|
||
Total CC3 energy: -194.6118786680
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
Gamma-intermediate calculated
|
||
BF-intermediate calculated
|
||
C-intermediate calculated
|
||
D-intermediate calculated
|
||
|
||
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating triplet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
Triplet D and CD intermediate calculated
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+--------------------------+
|
||
! CC3 Excitation Energies !
|
||
+--------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12175
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.907849
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6863767500 18.6772614564
|
||
2 0.7139900878 19.4286586017
|
||
3 0.7679351041 20.8965771668
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -193.925501918001856
|
||
@@ 1 2 -193.897888580159787
|
||
@@ 1 3 -193.843943563847034
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6773 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1053 %
|
||
|
||
Double Excitation Contribution : 99.8947 %
|
||
|
||
||T1||/||T2|| : 0.0325
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 55 | | -0.022184 |
|
||
| 7 7 | 1 1 | 62 | | -0.022184 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | -0.362982 |
|
||
| 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | -0.362982 |
|
||
| 2 3 7 6 | 1 1 1 1 | 31 24 | 11893 | -0.817684 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9660
|
||
|
||
Printed all single excitations greater than 0.006489
|
||
|
||
Printed all double excitations greater than 0.199895
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4287 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 16.0611 %
|
||
|
||
Double Excitation Contribution : 83.9389 %
|
||
|
||
||T1||/||T2|| : 0.4374
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 55 | | -0.282890 |
|
||
| 7 7 | 1 1 | 62 | | 0.282890 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | -0.465332 |
|
||
| 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | 0.465332 |
|
||
| 1 1 6 6 | 1 1 1 1 | 39 39 | 9214 | 0.297474 |
|
||
| 1 1 6 6 | 2 1 1 1 | 40 39 | 9253 | -0.238503 |
|
||
| 1 1 7 7 | 1 1 1 1 | 42 42 | 10822 | -0.297474 |
|
||
| 1 1 7 7 | 2 1 1 1 | 43 42 | 10864 | 0.238503 |
|
||
| 3 3 6 6 | 1 1 1 1 | 24 24 | 11704 | -0.211875 |
|
||
| 2 2 7 7 | 1 1 1 1 | 31 31 | 11900 | 0.211875 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9867
|
||
|
||
Printed all single excitations greater than 0.080153
|
||
|
||
Printed all double excitations greater than 0.183236
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8966 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.6674 %
|
||
|
||
Double Excitation Contribution : 97.3326 %
|
||
|
||
||T1||/||T2|| : 0.1655
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.033371 |
|
||
| 6 6 | 1 1 | 55 | | -0.111578 |
|
||
| 7 7 | 1 1 | 62 | | -0.111578 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | -0.374239 |
|
||
| 3 2 7 6 | 1 1 1 1 | 63 56 | 8028 | -0.431737 |
|
||
| 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | -0.374239 |
|
||
| 1 1 6 6 | 1 1 1 1 | 39 39 | 9214 | 0.319899 |
|
||
| 1 1 6 6 | 2 1 1 1 | 40 39 | 9253 | -0.240049 |
|
||
| 1 1 7 7 | 1 1 1 1 | 42 42 | 10822 | 0.319899 |
|
||
| 1 1 7 7 | 2 1 1 1 | 43 42 | 10864 | -0.240049 |
|
||
| 3 3 6 6 | 1 1 1 1 | 24 24 | 11704 | -0.251571 |
|
||
| 2 2 7 7 | 1 1 1 1 | 31 31 | 11900 | -0.251571 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9690
|
||
|
||
Printed all single excitations greater than 0.032664
|
||
|
||
Printed all double excitations greater than 0.197315
|
||
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= 0.767935
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.693610 18.874082
|
||
2 0.720117 19.595385
|
||
3 0.774792 21.083156
|
||
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= 0.774792
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.693287 18.865311
|
||
2 0.719835 19.587713
|
||
3 0.774723 21.081288
|
||
|
||
Converged root to diff. 0.000069 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -193.837155563630603
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8653 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1239 %
|
||
|
||
Double Excitation Contribution : 99.8761 %
|
||
|
||
||T1||/||T2|| : 0.0352
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 55 | | -0.024120 |
|
||
| 7 7 | 1 1 | 62 | | -0.024121 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | -0.366934 |
|
||
| 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | -0.366934 |
|
||
| 2 3 7 6 | 1 1 1 1 | 31 24 | 11893 | -0.813252 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9653
|
||
|
||
Printed all single excitations greater than 0.007040
|
||
|
||
Printed all double excitations greater than 0.199876
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5877 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 18.8764 %
|
||
|
||
Double Excitation Contribution : 81.1236 %
|
||
|
||
||T1||/||T2|| : 0.4824
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 55 | | -0.306706 |
|
||
| 7 7 | 1 1 | 62 | | 0.306706 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | -0.459687 |
|
||
| 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | 0.459687 |
|
||
| 1 1 6 6 | 1 1 1 1 | 39 39 | 9214 | 0.289963 |
|
||
| 1 1 6 6 | 2 1 1 1 | 40 39 | 9253 | -0.234521 |
|
||
| 1 1 7 7 | 1 1 1 1 | 42 42 | 10822 | -0.289963 |
|
||
| 1 1 7 7 | 2 1 1 1 | 43 42 | 10864 | 0.234521 |
|
||
| 3 3 6 6 | 1 1 1 1 | 24 24 | 11704 | -0.205881 |
|
||
| 2 2 7 7 | 1 1 1 1 | 31 31 | 11900 | 0.205881 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9868
|
||
|
||
Printed all single excitations greater than 0.086894
|
||
|
||
Printed all double excitations greater than 0.180137
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.0813 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.6799 %
|
||
|
||
Double Excitation Contribution : 15.3201 %
|
||
|
||
||T1||/||T2|| : 2.3510
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 55 | | 0.650036 |
|
||
| 7 7 | 1 1 | 62 | | -0.650036 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 6 6 | 1 1 1 1 | 39 39 | 9214 | 0.184428 |
|
||
| 1 1 6 6 | 2 1 1 1 | 40 39 | 9253 | -0.094873 |
|
||
| 1 1 7 7 | 1 1 1 1 | 42 42 | 10822 | -0.184429 |
|
||
| 1 1 7 7 | 2 1 1 1 | 43 42 | 10864 | 0.094874 |
|
||
| 3 3 6 6 | 1 1 1 1 | 24 24 | 11704 | -0.155085 |
|
||
| 2 2 7 7 | 1 1 1 1 | 31 31 | 11900 | 0.155085 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9896
|
||
|
||
Printed all single excitations greater than 0.184043
|
||
|
||
Printed all double excitations greater than 0.078282
|
||
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= 0.719835
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.695932 18.937265
|
||
2 0.722057 19.648182
|
||
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= 0.722057
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.695833 18.934587
|
||
2 0.721980 19.646067
|
||
|
||
Converged root to diff. 0.000078 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -193.889898956660176
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9346 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1305 %
|
||
|
||
Double Excitation Contribution : 99.8695 %
|
||
|
||
||T1||/||T2|| : 0.0361
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 55 | | -0.024767 |
|
||
| 7 7 | 1 1 | 62 | | -0.024767 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | -0.368142 |
|
||
| 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | -0.368142 |
|
||
| 2 3 7 6 | 1 1 1 1 | 31 24 | 11893 | -0.811830 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9651
|
||
|
||
Printed all single excitations greater than 0.007224
|
||
|
||
Printed all double excitations greater than 0.199869
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6461 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 20.1459 %
|
||
|
||
Double Excitation Contribution : 79.8541 %
|
||
|
||
||T1||/||T2|| : 0.5023
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 55 | | -0.316862 |
|
||
| 7 7 | 1 1 | 62 | | 0.316862 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | -0.457035 |
|
||
| 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | 0.457035 |
|
||
| 1 1 6 6 | 1 1 1 1 | 39 39 | 9214 | 0.286579 |
|
||
| 1 1 6 6 | 2 1 1 1 | 40 39 | 9253 | -0.232622 |
|
||
| 1 1 7 7 | 1 1 1 1 | 42 42 | 10822 | -0.286579 |
|
||
| 1 1 7 7 | 2 1 1 1 | 43 42 | 10864 | 0.232622 |
|
||
| 3 3 6 6 | 1 1 1 1 | 24 24 | 11704 | -0.203323 |
|
||
| 2 2 7 7 | 1 1 1 1 | 31 31 | 11900 | 0.203323 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9868
|
||
|
||
Printed all single excitations greater than 0.089768
|
||
|
||
Printed all double excitations greater than 0.178722
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.695833
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.697058 18.967921
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.697058
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.697005 18.966469
|
||
|
||
Converged root to diff. 0.000053 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -193.914873735100883
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9665 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1338 %
|
||
|
||
Double Excitation Contribution : 99.8662 %
|
||
|
||
||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 | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 55 | | -0.025092 |
|
||
| 7 7 | 1 1 | 62 | | -0.025092 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | -0.368743 |
|
||
| 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | -0.368743 |
|
||
| 2 3 7 6 | 1 1 1 1 | 31 24 | 11893 | -0.811135 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9650
|
||
|
||
Printed all single excitations greater than 0.007317
|
||
|
||
Printed all double excitations greater than 0.199866
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 24282
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.895988
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6920497524 18.8316317045
|
||
2 0.7033196461 19.1383011124
|
||
3 0.7210648654 19.6211730918
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -193.919828915594422
|
||
@@ 1 2 -193.908559021879512
|
||
@@ 1 3 -193.890813802612229
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8316 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 76.1495 %
|
||
|
||
Double Excitation Contribution (+/-): 23.6509 % / 0.1996 %
|
||
|
||
||T1||/||T2|| : 1.7868
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 55 | | 0.611731 |
|
||
| 7 7 | 1 1 | 62 | | 0.611731 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 7 6 | 1 1 1 1 | 63 56 | (+) 8028 | 0.483018 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9908
|
||
|
||
|
||
Printed all single excitations greater than 0.174527
|
||
|
||
|
||
Printed all double excitations greater than 0.097674
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1383 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 13.0644 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0273 % / 86.9082 %
|
||
|
||
||T1||/||T2|| : 0.3877
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 55 | | -0.255210 |
|
||
| 7 7 | 1 1 | 62 | | 0.255210 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 7 6 | 1 1 1 1 | 31 24 | (-) 11893 | -0.917054 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
|
||
Printed all single excitations greater than 0.072289
|
||
|
||
|
||
Printed all double excitations greater than 0.186479
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6212 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 81.6281 %
|
||
|
||
Double Excitation Contribution (+/-): 18.1568 % / 0.2151 %
|
||
|
||
||T1||/||T2|| : 2.1079
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 55 | | 0.633460 |
|
||
| 7 7 | 1 1 | 62 | | 0.633460 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 7 6 | 1 1 1 1 | 63 56 | (+) 8028 | -0.420643 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9897
|
||
|
||
|
||
Printed all single excitations greater than 0.180697
|
||
|
||
|
||
Printed all double excitations greater than 0.085725
|
||
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= 0.721065
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.696811 18.961201
|
||
2 0.711748 19.367646
|
||
3 0.726633 19.772703
|
||
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= 0.726633
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.696698 18.958109
|
||
2 0.711499 19.360872
|
||
3 0.726440 19.767447
|
||
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= 0.726440
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.696702 18.958218
|
||
2 0.711506 19.361074
|
||
3 0.726447 19.767629
|
||
|
||
Converged root to diff. -0.000007 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -193.885431657118858
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9582 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.3154 %
|
||
|
||
Double Excitation Contribution (+/-): 13.4774 % / 0.2072 %
|
||
|
||
||T1||/||T2|| : 2.5115
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 55 | | 0.651298 |
|
||
| 7 7 | 1 1 | 62 | | 0.651298 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 7 6 | 1 1 1 1 | 63 56 | (+) 8028 | 0.363409 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9902
|
||
|
||
|
||
Printed all single excitations greater than 0.185812
|
||
|
||
|
||
Printed all double excitations greater than 0.073985
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3611 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 20.6726 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0390 % / 79.2883 %
|
||
|
||
||T1||/||T2|| : 0.5105
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 55 | | -0.320998 |
|
||
| 7 7 | 1 1 | 62 | | 0.320998 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 7 6 | 1 1 1 1 | 31 24 | (-) 11893 | -0.872935 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
|
||
Printed all single excitations greater than 0.090934
|
||
|
||
|
||
Printed all double excitations greater than 0.178132
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7676 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 68.6843 %
|
||
|
||
Double Excitation Contribution (+/-): 31.1072 % / 0.2085 %
|
||
|
||
||T1||/||T2|| : 1.4810
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 55 | | 0.581081 |
|
||
| 7 7 | 1 1 | 62 | | 0.581081 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 7 6 | 1 1 1 1 | 63 56 | (+) 8028 | -0.552531 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9903
|
||
|
||
|
||
Printed all single excitations greater than 0.165752
|
||
|
||
|
||
Printed all double excitations greater than 0.111921
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.711506
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.697005 18.966468
|
||
2 0.712171 19.379165
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.712171
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.697000 18.966346
|
||
2 0.712146 19.378485
|
||
|
||
Converged root to diff. 0.000025 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -193.899732411985553
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9663 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.9441 %
|
||
|
||
Double Excitation Contribution (+/-): 12.8483 % / 0.2076 %
|
||
|
||
||T1||/||T2|| : 2.5806
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 55 | | 0.653663 |
|
||
| 7 7 | 1 1 | 62 | | 0.653663 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 7 6 | 1 1 1 1 | 63 56 | (+) 8028 | 0.354687 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9901
|
||
|
||
|
||
Printed all single excitations greater than 0.186488
|
||
|
||
|
||
Printed all double excitations greater than 0.072266
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3785 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 21.5156 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0403 % / 78.4441 %
|
||
|
||
||T1||/||T2|| : 0.5236
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 55 | | -0.327475 |
|
||
| 7 7 | 1 1 | 62 | | 0.327475 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 7 6 | 1 1 1 1 | 31 24 | (-) 11893 | -0.868001 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9838
|
||
|
||
|
||
Printed all single excitations greater than 0.092770
|
||
|
||
|
||
Printed all double excitations greater than 0.177183
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.697000
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.697286 18.974130
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.697286
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.697285 18.974081
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -193.914594012175598
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9741 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.5198 %
|
||
|
||
Double Excitation Contribution (+/-): 12.2721 % / 0.2081 %
|
||
|
||
||T1||/||T2|| : 2.6482
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 55 | | 0.655826 |
|
||
| 7 7 | 1 1 | 62 | | 0.655826 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 7 6 | 1 1 1 1 | 63 56 | (+) 8028 | 0.346505 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9901
|
||
|
||
|
||
Printed all single excitations greater than 0.187104
|
||
|
||
|
||
Printed all double excitations greater than 0.070655
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11448
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.040097
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3409941303 9.2789222938
|
||
2 0.7285507260 19.8248737229
|
||
3 0.8403569275 22.8672752276
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -194.270884537646310
|
||
@@ 2 2 -193.883327941930872
|
||
@@ 2 3 -193.771521740482200
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2789 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5955 %
|
||
|
||
Double Excitation Contribution : 4.4045 %
|
||
|
||
||T1||/||T2|| : 4.6588
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 38 | | 0.975762 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | 0.049131 |
|
||
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | 0.117530 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | 0.091765 |
|
||
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.045011 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9893
|
||
|
||
Printed all single excitations greater than 0.195546
|
||
|
||
Printed all double excitations greater than 0.041974
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8249 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0253 %
|
||
|
||
Double Excitation Contribution : 99.9747 %
|
||
|
||
||T1||/||T2|| : 0.0159
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 8 | | -0.003742 |
|
||
| 5 6 | 1 1 | 38 | | 0.013252 |
|
||
| 5 6 | 2 1 | 39 | | 0.006684 |
|
||
| 5 6 | 3 1 | 40 | | -0.003563 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.224753 |
|
||
| 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | 0.483281 |
|
||
| 4 1 7 5 | 3 9 1 1 | 54 51 | 8424 | -0.212707 |
|
||
| 3 3 6 5 | 3 4 1 1 | 26 35 | 10680 | -0.767708 |
|
||
| 3 3 6 5 | 4 4 1 1 | 27 35 | 10681 | 0.246567 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9898
|
||
|
||
Printed all single excitations greater than 0.003180
|
||
|
||
Printed all double excitations greater than 0.199975
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8673 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4932 %
|
||
|
||
Double Excitation Contribution : 99.5068 %
|
||
|
||
||T1||/||T2|| : 0.0704
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 38 | | 0.031339 |
|
||
| 5 6 | 2 1 | 39 | | 0.060752 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | 0.626272 |
|
||
| 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | 0.365019 |
|
||
| 1 1 6 5 | 9 9 1 1 | 47 51 | 8417 | 0.285923 |
|
||
| 3 3 6 5 | 3 4 1 1 | 26 35 | 10680 | 0.392231 |
|
||
| 3 3 6 5 | 4 4 1 1 | 27 35 | 10681 | 0.399513 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9619
|
||
|
||
Printed all single excitations greater than 0.014045
|
||
|
||
Printed all double excitations greater than 0.199506
|
||
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= 0.840357
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.340544 9.266666
|
||
2 0.740758 20.157054
|
||
3 0.851646 23.174461
|
||
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= 0.851646
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.340565 9.267257
|
||
2 0.740117 20.139612
|
||
3 0.851053 23.158338
|
||
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= 0.851053
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.340564 9.267213
|
||
2 0.740150 20.140515
|
||
3 0.851084 23.159170
|
||
|
||
Converged root to diff. -0.000031 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -193.760794796974238
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2672 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6924 %
|
||
|
||
Double Excitation Contribution : 4.3076 %
|
||
|
||
||T1||/||T2|| : 4.7133
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 38 | | 0.976264 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | 0.048759 |
|
||
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | 0.116238 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | 0.090432 |
|
||
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.043961 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
Printed all single excitations greater than 0.195645
|
||
|
||
Printed all double excitations greater than 0.041510
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1405 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0216 %
|
||
|
||
Double Excitation Contribution : 99.9784 %
|
||
|
||
||T1||/||T2|| : 0.0147
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 8 | | -0.003905 |
|
||
| 5 6 | 1 1 | 38 | | 0.011944 |
|
||
| 5 6 | 2 1 | 39 | | 0.006352 |
|
||
| 5 6 | 3 1 | 40 | | -0.003500 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.232816 |
|
||
| 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | 0.474984 |
|
||
| 4 1 7 5 | 3 9 1 1 | 54 51 | 8424 | -0.213430 |
|
||
| 3 3 6 5 | 3 4 1 1 | 26 35 | 10680 | -0.768902 |
|
||
| 3 3 6 5 | 4 4 1 1 | 27 35 | 10681 | 0.249043 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9893
|
||
|
||
Printed all single excitations greater than 0.002942
|
||
|
||
Printed all double excitations greater than 0.199978
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1592 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5195 %
|
||
|
||
Double Excitation Contribution : 99.4805 %
|
||
|
||
||T1||/||T2|| : 0.0723
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 38 | | 0.031272 |
|
||
| 5 6 | 2 1 | 39 | | 0.062808 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | 0.634346 |
|
||
| 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | 0.371703 |
|
||
| 1 1 6 5 | 9 9 1 1 | 47 51 | 8417 | 0.282818 |
|
||
| 3 3 6 5 | 3 4 1 1 | 26 35 | 10680 | 0.388062 |
|
||
| 3 3 6 5 | 4 4 1 1 | 27 35 | 10681 | 0.388039 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9626
|
||
|
||
Printed all single excitations greater than 0.014415
|
||
|
||
Printed all double excitations greater than 0.199480
|
||
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= 0.740150
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.340348 9.261330
|
||
2 0.746225 20.305824
|
||
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= 0.746225
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.340363 9.261736
|
||
2 0.745906 20.297140
|
||
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= 0.745906
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.340362 9.261714
|
||
2 0.745923 20.297584
|
||
|
||
Converged root to diff. -0.000016 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -193.865956150528405
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2617 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7416 %
|
||
|
||
Double Excitation Contribution : 4.2584 %
|
||
|
||
||T1||/||T2|| : 4.7416
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 38 | | 0.976520 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | 0.048555 |
|
||
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | 0.115559 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | 0.089750 |
|
||
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.043433 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9896
|
||
|
||
Printed all single excitations greater than 0.195695
|
||
|
||
Printed all double excitations greater than 0.041272
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2976 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0201 %
|
||
|
||
Double Excitation Contribution : 99.9799 %
|
||
|
||
||T1||/||T2|| : 0.0142
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 8 | | -0.003990 |
|
||
| 5 6 | 1 1 | 38 | | 0.011341 |
|
||
| 5 6 | 2 1 | 39 | | 0.006201 |
|
||
| 5 6 | 3 1 | 40 | | -0.003470 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.236736 |
|
||
| 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | 0.470995 |
|
||
| 4 1 7 5 | 3 9 1 1 | 54 51 | 8424 | -0.213698 |
|
||
| 3 3 6 5 | 3 4 1 1 | 26 35 | 10680 | -0.769431 |
|
||
| 3 3 6 5 | 4 4 1 1 | 27 35 | 10681 | 0.250167 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9891
|
||
|
||
Printed all single excitations greater than 0.002835
|
||
|
||
Printed all double excitations greater than 0.199980
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.340362
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.339726 9.244410
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.339726
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.339725 9.244377
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -194.272154058284457
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2444 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8851 %
|
||
|
||
Double Excitation Contribution : 4.1149 %
|
||
|
||
||T1||/||T2|| : 4.8272
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 38 | | 0.977264 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | 0.047947 |
|
||
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | 0.113554 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | 0.087721 |
|
||
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.041897 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9898
|
||
|
||
Printed all single excitations greater than 0.195842
|
||
|
||
Printed all double excitations greater than 0.040570
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 22842
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.919494
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3226658531 8.7801844998
|
||
2 0.6989534859 19.0194918496
|
||
3 0.7313255577 19.9003807341
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -194.289212814891755
|
||
@@ 2 2 -193.912925182082233
|
||
@@ 2 3 -193.880553110241749
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7802 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7339 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3327 % / 0.9334 %
|
||
|
||
||T1||/||T2|| : 8.8309
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 38 | | 0.989632 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | -0.051561 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | 0.037107 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | -0.046581 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9928
|
||
|
||
|
||
Printed all single excitations greater than 0.198730
|
||
|
||
|
||
Printed all double excitations greater than 0.022504
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0195 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0230 %
|
||
|
||
Double Excitation Contribution (+/-): 64.1366 % / 35.8404 %
|
||
|
||
||T1||/||T2|| : 0.0152
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | 0.005532 |
|
||
| 2 1 | 1 2 | 8 | | 0.004299 |
|
||
| 5 6 | 1 1 | 38 | | 0.011140 |
|
||
| 5 6 | 2 1 | 39 | | 0.006884 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.412655 |
|
||
| 1 1 6 5 | 1 8 1 1 | 39 50 | (+) 8355 | 0.751584 |
|
||
| 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | 0.202632 |
|
||
| 4 1 7 5 | 3 9 1 1 | 54 51 | (+) 8424 | -0.263489 |
|
||
| 3 3 6 5 | 3 4 1 1 | 26 35 | (-) 10680 | -0.311250 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9710
|
||
|
||
|
||
Printed all single excitations greater than 0.003030
|
||
|
||
|
||
Printed all double excitations greater than 0.199977
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9004 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0006 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0151 % / 99.9843 %
|
||
|
||
||T1||/||T2|| : 0.0024
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 4 1 | 41 | | 0.001597 |
|
||
| 8 7 | 1 1 | 52 | | 0.001597 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | -0.472371 |
|
||
| 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | 0.472371 |
|
||
| 3 3 6 5 | 3 4 1 1 | 26 35 | (-) 10680 | -0.472371 |
|
||
| 2 1 7 7 | 4 4 1 1 | 34 45 | (-) 11058 | -0.472371 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9447
|
||
|
||
|
||
Printed all single excitations greater than 0.000479
|
||
|
||
|
||
Printed all double excitations greater than 0.199999
|
||
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= 0.731326
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.322233 8.768410
|
||
2 0.708312 19.274146
|
||
3 0.740279 20.144013
|
||
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= 0.740279
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.322270 8.769424
|
||
2 0.707894 19.262776
|
||
3 0.739878 20.133100
|
||
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= 0.739878
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.322269 8.769378
|
||
2 0.707913 19.263286
|
||
3 0.739896 20.133590
|
||
|
||
Converged root to diff. -0.000018 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -193.871982822570175
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7694 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7607 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3249 % / 0.9144 %
|
||
|
||
||T1||/||T2|| : 8.9271
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 38 | | 0.989775 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | -0.050971 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | 0.036521 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | -0.045991 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9928
|
||
|
||
|
||
Printed all single excitations greater than 0.198757
|
||
|
||
|
||
Printed all double excitations greater than 0.022264
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2633 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0205 %
|
||
|
||
Double Excitation Contribution (+/-): 62.4939 % / 37.4856 %
|
||
|
||
||T1||/||T2|| : 0.0143
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | 0.005715 |
|
||
| 2 1 | 1 2 | 8 | | 0.004384 |
|
||
| 5 6 | 1 1 | 38 | | 0.010079 |
|
||
| 5 6 | 2 1 | 39 | | 0.006551 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.422701 |
|
||
| 1 1 6 5 | 1 8 1 1 | 39 50 | (+) 8355 | 0.741099 |
|
||
| 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | 0.205805 |
|
||
| 4 1 7 5 | 3 9 1 1 | 54 51 | (+) 8424 | -0.261935 |
|
||
| 3 3 6 5 | 3 4 1 1 | 26 35 | (-) 10680 | -0.318362 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
|
||
Printed all single excitations greater than 0.002864
|
||
|
||
|
||
Printed all double excitations greater than 0.199979
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1336 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0006 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0153 % / 99.9841 %
|
||
|
||
||T1||/||T2|| : 0.0024
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 4 1 | 41 | | 0.001588 |
|
||
| 8 7 | 1 1 | 52 | | 0.001588 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | -0.472018 |
|
||
| 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | 0.472018 |
|
||
| 3 3 6 5 | 3 4 1 1 | 26 35 | (-) 10680 | -0.472018 |
|
||
| 2 1 7 7 | 4 4 1 1 | 34 45 | (-) 11058 | -0.472018 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9440
|
||
|
||
|
||
Printed all single excitations greater than 0.000477
|
||
|
||
|
||
Printed all double excitations greater than 0.199999
|
||
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= 0.707913
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.322186 8.767140
|
||
2 0.709393 19.303565
|
||
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= 0.709393
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.322193 8.767305
|
||
2 0.709325 19.301719
|
||
|
||
Converged root to diff. 0.000068 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -193.902553516493981
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7673 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7634 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3240 % / 0.9125 %
|
||
|
||
||T1||/||T2|| : 8.9370
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 38 | | 0.989791 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | -0.050917 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | 0.036467 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | -0.045939 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9928
|
||
|
||
|
||
Printed all single excitations greater than 0.198760
|
||
|
||
|
||
Printed all double excitations greater than 0.022240
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3017 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0202 %
|
||
|
||
Double Excitation Contribution (+/-): 62.3053 % / 37.6745 %
|
||
|
||
||T1||/||T2|| : 0.0142
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | 0.005733 |
|
||
| 2 1 | 1 2 | 8 | | 0.004393 |
|
||
| 5 6 | 1 1 | 38 | | 0.009945 |
|
||
| 5 6 | 2 1 | 39 | | 0.006506 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.423714 |
|
||
| 1 1 6 5 | 1 8 1 1 | 39 50 | (+) 8355 | 0.739853 |
|
||
| 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | 0.206195 |
|
||
| 4 1 7 5 | 3 9 1 1 | 54 51 | (+) 8424 | -0.261834 |
|
||
| 3 3 6 5 | 3 4 1 1 | 26 35 | (-) 10680 | -0.319203 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9696
|
||
|
||
|
||
Printed all single excitations greater than 0.002843
|
||
|
||
|
||
Printed all double excitations greater than 0.199980
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.322193
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.321508 8.748675
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.321508
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.321506 8.748617
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -194.290372901450723
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7486 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8058 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3119 % / 0.8822 %
|
||
|
||
||T1||/||T2|| : 9.0961
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 38 | | 0.990017 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | -0.049965 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | 0.035553 |
|
||
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | -0.045005 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9929
|
||
|
||
|
||
Printed all single excitations greater than 0.198802
|
||
|
||
|
||
Printed all double excitations greater than 0.021856
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11448
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.040097
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3409941303 9.2789222938
|
||
2 0.7285507260 19.8248737226
|
||
3 0.8403569275 22.8672752272
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -194.270884537646083
|
||
@@ 3 2 -193.883327941941218
|
||
@@ 3 3 -193.771521740497064
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2789 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5955 %
|
||
|
||
Double Excitation Contribution : 4.4045 %
|
||
|
||
||T1||/||T2|| : 4.6588
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 41 | | 0.975762 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | 0.049131 |
|
||
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | 0.091765 |
|
||
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | 0.117530 |
|
||
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.045011 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9893
|
||
|
||
Printed all single excitations greater than 0.195546
|
||
|
||
Printed all double excitations greater than 0.041974
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8249 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0253 %
|
||
|
||
Double Excitation Contribution : 99.9747 %
|
||
|
||
||T1||/||T2|| : 0.0159
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 8 | | -0.003742 |
|
||
| 5 7 | 1 1 | 41 | | 0.013252 |
|
||
| 5 7 | 2 1 | 42 | | 0.006684 |
|
||
| 5 7 | 3 1 | 43 | | -0.003563 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | 0.483279 |
|
||
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.224751 |
|
||
| 3 1 5 5 | 7 13 1 1 | 38 55 | 8624 | -0.212708 |
|
||
| 2 1 7 6 | 1 7 1 1 | 31 45 | 11055 | -0.767710 |
|
||
| 2 1 7 6 | 2 7 1 1 | 32 45 | 11056 | 0.246566 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9898
|
||
|
||
Printed all single excitations greater than 0.003180
|
||
|
||
Printed all double excitations greater than 0.199975
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8673 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4932 %
|
||
|
||
Double Excitation Contribution : 99.5068 %
|
||
|
||
||T1||/||T2|| : 0.0704
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 41 | | 0.031339 |
|
||
| 5 7 | 2 1 | 42 | | 0.060752 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | 0.365003 |
|
||
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | 0.626289 |
|
||
| 1 1 7 5 | 4 13 1 1 | 45 55 | 8631 | 0.285928 |
|
||
| 2 1 7 6 | 1 7 1 1 | 31 45 | 11055 | 0.392214 |
|
||
| 2 1 7 6 | 2 7 1 1 | 32 45 | 11056 | 0.399509 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9619
|
||
|
||
Printed all single excitations greater than 0.014045
|
||
|
||
Printed all double excitations greater than 0.199506
|
||
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= 0.840357
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.340544 9.266666
|
||
2 0.740758 20.157054
|
||
3 0.851646 23.174461
|
||
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= 0.851646
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.340565 9.267257
|
||
2 0.740117 20.139612
|
||
3 0.851053 23.158338
|
||
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= 0.851053
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.340564 9.267213
|
||
2 0.740150 20.140515
|
||
3 0.851084 23.159170
|
||
|
||
Converged root to diff. -0.000031 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -193.760794796815560
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2672 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6924 %
|
||
|
||
Double Excitation Contribution : 4.3076 %
|
||
|
||
||T1||/||T2|| : 4.7133
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 41 | | 0.976264 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | 0.048759 |
|
||
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | 0.090432 |
|
||
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | 0.116238 |
|
||
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.043961 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
Printed all single excitations greater than 0.195645
|
||
|
||
Printed all double excitations greater than 0.041510
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1405 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0216 %
|
||
|
||
Double Excitation Contribution : 99.9784 %
|
||
|
||
||T1||/||T2|| : 0.0147
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 8 | | -0.003905 |
|
||
| 5 7 | 1 1 | 41 | | 0.011944 |
|
||
| 5 7 | 2 1 | 42 | | 0.006352 |
|
||
| 5 7 | 3 1 | 43 | | -0.003500 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | 0.474983 |
|
||
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.232816 |
|
||
| 3 1 5 5 | 7 13 1 1 | 38 55 | 8624 | -0.213430 |
|
||
| 2 1 7 6 | 1 7 1 1 | 31 45 | 11055 | -0.768902 |
|
||
| 2 1 7 6 | 2 7 1 1 | 32 45 | 11056 | 0.249043 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9893
|
||
|
||
Printed all single excitations greater than 0.002942
|
||
|
||
Printed all double excitations greater than 0.199978
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1592 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5195 %
|
||
|
||
Double Excitation Contribution : 99.4805 %
|
||
|
||
||T1||/||T2|| : 0.0723
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 41 | | 0.031272 |
|
||
| 5 7 | 2 1 | 42 | | 0.062808 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | 0.371691 |
|
||
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | 0.634358 |
|
||
| 1 1 7 5 | 4 13 1 1 | 45 55 | 8631 | 0.282822 |
|
||
| 2 1 7 6 | 1 7 1 1 | 31 45 | 11055 | 0.388050 |
|
||
| 2 1 7 6 | 2 7 1 1 | 32 45 | 11056 | 0.388036 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9626
|
||
|
||
Printed all single excitations greater than 0.014415
|
||
|
||
Printed all double excitations greater than 0.199480
|
||
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= 0.740150
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.340348 9.261330
|
||
2 0.746225 20.305824
|
||
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= 0.746225
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.340363 9.261736
|
||
2 0.745906 20.297140
|
||
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= 0.745906
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.340362 9.261714
|
||
2 0.745923 20.297584
|
||
|
||
Converged root to diff. -0.000016 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -193.865956150528518
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2617 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7416 %
|
||
|
||
Double Excitation Contribution : 4.2584 %
|
||
|
||
||T1||/||T2|| : 4.7416
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 41 | | 0.976520 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | 0.048555 |
|
||
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | 0.089750 |
|
||
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | 0.115559 |
|
||
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.043433 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9896
|
||
|
||
Printed all single excitations greater than 0.195695
|
||
|
||
Printed all double excitations greater than 0.041272
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2976 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0201 %
|
||
|
||
Double Excitation Contribution : 99.9799 %
|
||
|
||
||T1||/||T2|| : 0.0142
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 8 | | -0.003990 |
|
||
| 5 7 | 1 1 | 41 | | 0.011341 |
|
||
| 5 7 | 2 1 | 42 | | 0.006201 |
|
||
| 5 7 | 3 1 | 43 | | -0.003470 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | 0.470995 |
|
||
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.236736 |
|
||
| 3 1 5 5 | 7 13 1 1 | 38 55 | 8624 | -0.213698 |
|
||
| 2 1 7 6 | 1 7 1 1 | 31 45 | 11055 | -0.769431 |
|
||
| 2 1 7 6 | 2 7 1 1 | 32 45 | 11056 | 0.250167 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9891
|
||
|
||
Printed all single excitations greater than 0.002835
|
||
|
||
Printed all double excitations greater than 0.199980
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.340362
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.339726 9.244410
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.339726
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.339725 9.244377
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -194.272154058284457
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2444 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8851 %
|
||
|
||
Double Excitation Contribution : 4.1149 %
|
||
|
||
||T1||/||T2|| : 4.8272
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 41 | | 0.977264 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | 0.047947 |
|
||
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | 0.087721 |
|
||
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | 0.113554 |
|
||
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.041897 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9898
|
||
|
||
Printed all single excitations greater than 0.195842
|
||
|
||
Printed all double excitations greater than 0.040570
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 22842
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.938076
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3227129403 8.7814658080
|
||
2 0.6979580790 18.9924054493
|
||
3 0.7411786569 20.1684972015
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -194.289165727678352
|
||
@@ 3 2 -193.913920589009876
|
||
@@ 3 3 -193.870700011065253
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7815 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7310 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3336 % / 0.9354 %
|
||
|
||
||T1||/||T2|| : 8.8206
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 41 | | 0.989616 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | -0.046642 |
|
||
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | -0.051626 |
|
||
| 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | -0.037170 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9928
|
||
|
||
|
||
Printed all single excitations greater than 0.198727
|
||
|
||
|
||
Printed all double excitations greater than 0.022530
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9924 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0232 %
|
||
|
||
Double Excitation Contribution (+/-): 64.3173 % / 35.6595 %
|
||
|
||
||T1||/||T2|| : 0.0152
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.005510 |
|
||
| 3 1 | 1 2 | 8 | | 0.004271 |
|
||
| 5 7 | 1 1 | 41 | | 0.011261 |
|
||
| 5 7 | 2 1 | 42 | | 0.006911 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | 0.202333 |
|
||
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.411483 |
|
||
| 2 1 7 6 | 1 7 1 1 | 31 45 | (+) 11055 | -0.752739 |
|
||
| 2 1 7 6 | 1 7 1 1 | 31 45 | (-) 11055 | -0.310527 |
|
||
| 2 1 7 6 | 2 7 1 1 | 32 45 | (+) 11056 | 0.263629 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9711
|
||
|
||
|
||
Printed all single excitations greater than 0.003048
|
||
|
||
|
||
Printed all double excitations greater than 0.199977
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1685 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2901 %
|
||
|
||
Double Excitation Contribution (+/-): 35.1525 % / 64.5574 %
|
||
|
||
||T1||/||T2|| : 0.0539
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.012796 |
|
||
| 5 7 | 1 1 | 41 | | -0.038739 |
|
||
| 5 7 | 2 1 | 42 | | -0.032719 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | 0.245312 |
|
||
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.556310 |
|
||
| 2 1 7 6 | 1 7 1 1 | 31 45 | (+) 11055 | 0.554430 |
|
||
| 2 1 7 6 | 1 7 1 1 | 31 45 | (-) 11055 | -0.436316 |
|
||
| 2 1 7 6 | 2 7 1 1 | 32 45 | (+) 11056 | -0.200788 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9542
|
||
|
||
|
||
Printed all single excitations greater than 0.010772
|
||
|
||
|
||
Printed all double excitations greater than 0.199710
|
||
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= 0.741179
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.322254 8.768971
|
||
2 0.707852 19.261626
|
||
3 0.751397 20.446549
|
||
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= 0.751397
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.322274 8.769516
|
||
2 0.707371 19.248554
|
||
3 0.750900 20.433040
|
||
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= 0.750900
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.322272 8.769459
|
||
2 0.707395 19.249191
|
||
3 0.750925 20.433698
|
||
|
||
Converged root to diff. -0.000024 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -193.860954056483251
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7695 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7582 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3256 % / 0.9162 %
|
||
|
||
||T1||/||T2|| : 8.9179
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 41 | | 0.989761 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | -0.046057 |
|
||
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | -0.051033 |
|
||
| 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | -0.036585 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9928
|
||
|
||
|
||
Printed all single excitations greater than 0.198754
|
||
|
||
|
||
Printed all double excitations greater than 0.022287
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2492 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0207 %
|
||
|
||
Double Excitation Contribution (+/-): 62.6440 % / 37.3353 %
|
||
|
||
||T1||/||T2|| : 0.0144
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.005696 |
|
||
| 3 1 | 1 2 | 8 | | 0.004371 |
|
||
| 5 7 | 1 1 | 41 | | 0.010161 |
|
||
| 5 7 | 2 1 | 42 | | 0.006589 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | 0.205552 |
|
||
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.421689 |
|
||
| 2 1 7 6 | 1 7 1 1 | 31 45 | (+) 11055 | -0.742016 |
|
||
| 2 1 7 6 | 1 7 1 1 | 31 45 | (-) 11055 | -0.317765 |
|
||
| 2 1 7 6 | 2 7 1 1 | 32 45 | (+) 11056 | 0.262198 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
|
||
Printed all single excitations greater than 0.002877
|
||
|
||
|
||
Printed all double excitations greater than 0.199979
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4337 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2877 %
|
||
|
||
Double Excitation Contribution (+/-): 36.8080 % / 62.9042 %
|
||
|
||
||T1||/||T2|| : 0.0537
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.012825 |
|
||
| 5 7 | 1 1 | 41 | | -0.037508 |
|
||
| 5 7 | 2 1 | 42 | | -0.033729 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | 0.238620 |
|
||
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.551690 |
|
||
| 2 1 7 6 | 1 7 1 1 | 31 45 | (+) 11055 | 0.566455 |
|
||
| 2 1 7 6 | 1 7 1 1 | 31 45 | (-) 11055 | -0.430062 |
|
||
| 2 1 7 6 | 2 7 1 1 | 32 45 | (+) 11056 | -0.207652 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9555
|
||
|
||
|
||
Printed all single excitations greater than 0.010728
|
||
|
||
|
||
Printed all double excitations greater than 0.199712
|
||
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= 0.707395
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.322181 8.767002
|
||
2 0.709417 19.304211
|
||
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= 0.709417
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.322190 8.767226
|
||
2 0.709324 19.301690
|
||
|
||
Converged root to diff. 0.000093 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -193.902554597087601
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7672 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7637 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3240 % / 0.9123 %
|
||
|
||
||T1||/||T2|| : 8.9381
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 41 | | 0.989791 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | -0.045932 |
|
||
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | -0.050909 |
|
||
| 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | -0.036463 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9928
|
||
|
||
|
||
Printed all single excitations greater than 0.198760
|
||
|
||
|
||
Printed all double excitations greater than 0.022237
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3017 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0202 %
|
||
|
||
Double Excitation Contribution (+/-): 62.3028 % / 37.6770 %
|
||
|
||
||T1||/||T2|| : 0.0142
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.005733 |
|
||
| 3 1 | 1 2 | 8 | | 0.004394 |
|
||
| 5 7 | 1 1 | 41 | | 0.009943 |
|
||
| 5 7 | 2 1 | 42 | | 0.006512 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | 0.206180 |
|
||
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.423762 |
|
||
| 2 1 7 6 | 1 7 1 1 | 31 45 | (+) 11055 | -0.739839 |
|
||
| 2 1 7 6 | 1 7 1 1 | 31 45 | (-) 11055 | -0.319212 |
|
||
| 2 1 7 6 | 2 7 1 1 | 32 45 | (+) 11056 | 0.261830 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9696
|
||
|
||
|
||
Printed all single excitations greater than 0.002843
|
||
|
||
|
||
Printed all double excitations greater than 0.199980
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.322190
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.321508 8.748675
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.321508
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.321506 8.748617
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -194.290372891854361
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7486 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8058 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3119 % / 0.8822 %
|
||
|
||
||T1||/||T2|| : 9.0961
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 41 | | 0.990017 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | -0.045005 |
|
||
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | -0.049965 |
|
||
| 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | -0.035553 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9929
|
||
|
||
|
||
Printed all single excitations greater than 0.198802
|
||
|
||
|
||
Printed all double excitations greater than 0.021856
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 10938
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.907849
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7139900053 19.4286563554
|
||
2 0.7485648356 20.3694853484
|
||
3 0.7733100896 21.0428379622
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -193.897888662709249
|
||
@@ 4 2 -193.863313832349746
|
||
@@ 4 3 -193.838568578353659
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4287 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.3971 %
|
||
|
||
Double Excitation Contribution : 90.6029 %
|
||
|
||
||T1||/||T2|| : 0.3221
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | -0.216385 |
|
||
| 7 6 | 1 1 | 24 | | -0.216385 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 6 6 | 1 4 1 1 | 39 42 | 7685 | 0.455080 |
|
||
| 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | -0.193871 |
|
||
| 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | -0.518001 |
|
||
| 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | -0.518001 |
|
||
| 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | -0.193871 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9553
|
||
|
||
Printed all single excitations greater than 0.061310
|
||
|
||
Printed all double excitations greater than 0.190371
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3695 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 57.7265 %
|
||
|
||
Double Excitation Contribution : 42.2735 %
|
||
|
||
||T1||/||T2|| : 1.1686
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | -0.536373 |
|
||
| 7 6 | 1 1 | 24 | | 0.536373 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | 0.319237 |
|
||
| 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | 0.319237 |
|
||
| 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | -0.319237 |
|
||
| 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | -0.319237 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9915
|
||
|
||
Printed all single excitations greater than 0.151956
|
||
|
||
Printed all double excitations greater than 0.130036
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.0428 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 75.3446 %
|
||
|
||
Double Excitation Contribution : 24.6554 %
|
||
|
||
||T1||/||T2|| : 1.7481
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | 0.613151 |
|
||
| 7 6 | 1 1 | 24 | | 0.613151 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 6 6 | 1 4 1 1 | 39 42 | 7685 | 0.343739 |
|
||
| 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | 0.161936 |
|
||
| 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | -0.142899 |
|
||
| 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | -0.142899 |
|
||
| 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | 0.161936 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9815
|
||
|
||
Printed all single excitations greater than 0.173603
|
||
|
||
Printed all double excitations greater than 0.099308
|
||
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= 0.773310
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.719895 19.589351
|
||
2 0.751236 20.442167
|
||
3 0.774737 21.081667
|
||
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= 0.774737
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.719836 19.587742
|
||
2 0.751210 20.441472
|
||
3 0.774723 21.081272
|
||
|
||
Converged root to diff. 0.000015 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -193.837156158449773
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5877 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.2062 %
|
||
|
||
Double Excitation Contribution : 88.7938 %
|
||
|
||
||T1||/||T2|| : 0.3553
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | -0.236316 |
|
||
| 7 6 | 1 1 | 24 | | -0.236316 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 6 6 | 1 4 1 1 | 39 42 | 7685 | 0.446816 |
|
||
| 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | -0.195510 |
|
||
| 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | -0.512784 |
|
||
| 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | -0.512784 |
|
||
| 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | -0.195510 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9559
|
||
|
||
Printed all single excitations greater than 0.066951
|
||
|
||
Printed all double excitations greater than 0.188461
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4415 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 64.0424 %
|
||
|
||
Double Excitation Contribution : 35.9576 %
|
||
|
||
||T1||/||T2|| : 1.3346
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | -0.564974 |
|
||
| 7 6 | 1 1 | 24 | | 0.564974 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | 0.293286 |
|
||
| 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | 0.293286 |
|
||
| 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | -0.293286 |
|
||
| 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | -0.293286 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9912
|
||
|
||
Printed all single excitations greater than 0.160053
|
||
|
||
Printed all double excitations greater than 0.119929
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.0813 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 75.4553 %
|
||
|
||
Double Excitation Contribution : 24.5447 %
|
||
|
||
||T1||/||T2|| : 1.7533
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | 0.613610 |
|
||
| 7 6 | 1 1 | 24 | | 0.613610 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 6 6 | 1 4 1 1 | 39 42 | 7685 | 0.348078 |
|
||
| 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | 0.132356 |
|
||
| 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | -0.160270 |
|
||
| 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | -0.160270 |
|
||
| 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | 0.132356 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9801
|
||
|
||
Printed all single excitations greater than 0.173730
|
||
|
||
Printed all double excitations greater than 0.099085
|
||
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= 0.751210
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.720801 19.613985
|
||
2 0.751607 20.452280
|
||
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= 0.751607
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.720785 19.613544
|
||
2 0.751601 20.452095
|
||
|
||
Converged root to diff. 0.000007 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -193.860277976009201
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6135 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.5560 %
|
||
|
||
Double Excitation Contribution : 88.4440 %
|
||
|
||
||T1||/||T2|| : 0.3615
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | -0.239978 |
|
||
| 7 6 | 1 1 | 24 | | -0.239978 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 6 6 | 1 4 1 1 | 39 42 | 7685 | 0.445232 |
|
||
| 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | -0.195694 |
|
||
| 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | -0.511825 |
|
||
| 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | -0.511825 |
|
||
| 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | -0.195694 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9560
|
||
|
||
Printed all single excitations greater than 0.067988
|
||
|
||
Printed all double excitations greater than 0.188089
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4521 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 64.9623 %
|
||
|
||
Double Excitation Contribution : 35.0377 %
|
||
|
||
||T1||/||T2|| : 1.3616
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | -0.569020 |
|
||
| 7 6 | 1 1 | 24 | | 0.569020 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | 0.289311 |
|
||
| 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | 0.289311 |
|
||
| 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | -0.289311 |
|
||
| 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | -0.289311 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9911
|
||
|
||
Printed all single excitations greater than 0.161198
|
||
|
||
Printed all double excitations greater than 0.118385
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.720785
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.722020 19.647152
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.722020
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.721970 19.645816
|
||
|
||
Converged root to diff. 0.000049 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -193.889908197052137
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6458 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 12.0233 %
|
||
|
||
Double Excitation Contribution : 87.9767 %
|
||
|
||
||T1||/||T2|| : 0.3697
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | -0.244787 |
|
||
| 7 6 | 1 1 | 24 | | -0.244787 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 6 6 | 1 4 1 1 | 39 42 | 7685 | 0.443137 |
|
||
| 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | -0.196006 |
|
||
| 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | -0.510493 |
|
||
| 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | -0.510493 |
|
||
| 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | -0.196006 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9562
|
||
|
||
Printed all single excitations greater than 0.069349
|
||
|
||
Printed all double excitations greater than 0.187592
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 21839
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.872105
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6775627314 18.4374198112
|
||
2 0.7045484684 19.1717390680
|
||
3 0.7255471169 19.7431413614
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -193.934315936551258
|
||
@@ 4 2 -193.907330199584948
|
||
@@ 4 3 -193.886331551040399
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4374 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.4451 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1147 % / 90.4402 %
|
||
|
||
||T1||/||T2|| : 0.3230
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | -0.216979 |
|
||
| 7 6 | 1 1 | 24 | | 0.216979 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 6 6 | 1 4 1 1 | 39 42 | (-) 7685 | -0.503963 |
|
||
| 4 1 6 6 | 2 4 1 1 | 40 42 | (-) 7686 | 0.192115 |
|
||
| 4 1 6 6 | 1 5 1 1 | 39 43 | (-) 7739 | 0.192115 |
|
||
| 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | -0.525201 |
|
||
| 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | 0.525201 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9867
|
||
|
||
|
||
Printed all single excitations greater than 0.061466
|
||
|
||
|
||
Printed all double excitations greater than 0.190321
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1717 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 13.8912 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0286 % / 86.0802 %
|
||
|
||
||T1||/||T2|| : 0.4016
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | -0.263158 |
|
||
| 7 6 | 1 1 | 24 | | -0.263158 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 3 5 | 2 3 1 1 | 15 45 | (-) 9991 | -0.399362 |
|
||
| 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | 0.513010 |
|
||
| 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | 0.513010 |
|
||
| 3 2 6 6 | 1 3 1 1 | 24 58 | (-) 10481 | -0.399362 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9919
|
||
|
||
|
||
Printed all single excitations greater than 0.074542
|
||
|
||
|
||
Printed all double excitations greater than 0.185590
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7431 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 78.3270 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1509 % / 21.5221 %
|
||
|
||
||T1||/||T2|| : 1.9011
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | 0.624360 |
|
||
| 7 6 | 1 1 | 24 | | 0.624360 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 3 5 | 2 3 1 1 | 15 45 | (-) 9991 | -0.295426 |
|
||
| 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | -0.134000 |
|
||
| 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | -0.134000 |
|
||
| 3 2 6 6 | 1 3 1 1 | 24 58 | (-) 10481 | -0.295426 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9950
|
||
|
||
|
||
Printed all single excitations greater than 0.177005
|
||
|
||
|
||
Printed all double excitations greater than 0.093109
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.725547
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.684796 18.634258
|
||
2 0.711548 19.362209
|
||
3 0.729238 19.843571
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.729238
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.684624 18.629574
|
||
2 0.711388 19.357851
|
||
3 0.729197 19.842448
|
||
|
||
Converged root to diff. 0.000041 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -193.882682084863745
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6296 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 10.7629 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1172 % / 89.1199 %
|
||
|
||
||T1||/||T2|| : 0.3473
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | -0.231626 |
|
||
| 7 6 | 1 1 | 24 | | 0.231626 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 6 6 | 1 4 1 1 | 39 42 | (-) 7685 | -0.499699 |
|
||
| 4 1 6 6 | 2 4 1 1 | 40 42 | (-) 7686 | 0.191538 |
|
||
| 4 1 6 6 | 1 5 1 1 | 39 43 | (-) 7739 | 0.191538 |
|
||
| 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | -0.521185 |
|
||
| 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | 0.521185 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9867
|
||
|
||
|
||
Printed all single excitations greater than 0.065614
|
||
|
||
|
||
Printed all double excitations greater than 0.188931
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3579 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 20.4230 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0386 % / 79.5384 %
|
||
|
||
||T1||/||T2|| : 0.5066
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | -0.319055 |
|
||
| 7 6 | 1 1 | 24 | | -0.319055 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 3 5 | 2 3 1 1 | 15 45 | (-) 9991 | -0.374687 |
|
||
| 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | 0.499907 |
|
||
| 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | 0.499907 |
|
||
| 3 2 6 6 | 1 3 1 1 | 24 58 | (-) 10481 | -0.374687 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9921
|
||
|
||
|
||
Printed all single excitations greater than 0.090384
|
||
|
||
|
||
Printed all double excitations greater than 0.178412
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8424 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 82.4051 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1459 % / 17.4490 %
|
||
|
||
||T1||/||T2|| : 2.1641
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | 0.640429 |
|
||
| 7 6 | 1 1 | 24 | | 0.640429 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 3 5 | 2 3 1 1 | 15 45 | (-) 9991 | -0.278672 |
|
||
| 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | -0.085058 |
|
||
| 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | -0.085058 |
|
||
| 3 2 6 6 | 1 3 1 1 | 24 58 | (-) 10481 | -0.278672 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9950
|
||
|
||
|
||
Printed all single excitations greater than 0.181555
|
||
|
||
|
||
Printed all double excitations greater than 0.083892
|
||
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= 0.711388
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.685455 18.652167
|
||
2 0.712177 19.379311
|
||
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= 0.712177
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.685421 18.651248
|
||
2 0.712147 19.378505
|
||
|
||
Converged root to diff. 0.000030 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -193.899731681787131
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6512 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 10.9344 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1175 % / 88.9481 %
|
||
|
||
||T1||/||T2|| : 0.3504
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | -0.233464 |
|
||
| 7 6 | 1 1 | 24 | | 0.233464 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 6 6 | 1 4 1 1 | 39 42 | (-) 7685 | -0.499190 |
|
||
| 4 1 6 6 | 2 4 1 1 | 40 42 | (-) 7686 | 0.191473 |
|
||
| 4 1 6 6 | 1 5 1 1 | 39 43 | (-) 7739 | 0.191473 |
|
||
| 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | -0.520631 |
|
||
| 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | 0.520631 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9867
|
||
|
||
|
||
Printed all single excitations greater than 0.066134
|
||
|
||
|
||
Printed all double excitations greater than 0.188749
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3785 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 21.5190 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0403 % / 78.4407 %
|
||
|
||
||T1||/||T2|| : 0.5236
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | -0.327500 |
|
||
| 7 6 | 1 1 | 24 | | -0.327500 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 3 5 | 2 3 1 1 | 15 45 | (-) 9991 | -0.370047 |
|
||
| 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | 0.497937 |
|
||
| 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | 0.497937 |
|
||
| 3 2 6 6 | 1 3 1 1 | 24 58 | (-) 10481 | -0.370047 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9921
|
||
|
||
|
||
Printed all single excitations greater than 0.092777
|
||
|
||
|
||
Printed all double excitations greater than 0.177179
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.685421
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.686646 18.684587
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.686646
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.686595 18.683187
|
||
|
||
Converged root to diff. 0.000051 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -193.925284149647325
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6832 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.1936 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1180 % / 88.6884 %
|
||
|
||
||T1||/||T2|| : 0.3550
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | -0.236216 |
|
||
| 7 6 | 1 1 | 24 | | 0.236216 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 6 6 | 1 4 1 1 | 39 42 | (-) 7685 | -0.498314 |
|
||
| 4 1 6 6 | 2 4 1 1 | 40 42 | (-) 7686 | 0.191308 |
|
||
| 4 1 6 6 | 1 5 1 1 | 39 43 | (-) 7739 | 0.191308 |
|
||
| 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | -0.519875 |
|
||
| 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | 0.519875 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9867
|
||
|
||
|
||
Printed all single excitations greater than 0.066914
|
||
|
||
|
||
Printed all double excitations greater than 0.188474
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11962
|
||
Converging for 3 roots.
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.042393
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3313406608 9.0162380257
|
||
2 0.3667521701 9.9798342116
|
||
3 0.7887439690 21.4628151832
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -194.280538007165887
|
||
@@ 5 2 -194.245126497836338
|
||
@@ 5 3 -193.823134698998928
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0162 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7759 %
|
||
|
||
Double Excitation Contribution : 3.2241 %
|
||
|
||
||T1||/||T2|| : 5.4788
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | 0.695083 |
|
||
| 3 7 | 1 1 | 63 | | -0.695083 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | 0.040014 |
|
||
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.085023 |
|
||
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | -0.040014 |
|
||
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.085023 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9919
|
||
|
||
Printed all single excitations greater than 0.196750
|
||
|
||
Printed all double excitations greater than 0.035911
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9798 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3845 %
|
||
|
||
Double Excitation Contribution : 3.6155 %
|
||
|
||
||T1||/||T2|| : 5.1632
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | 0.693231 |
|
||
| 3 7 | 1 1 | 63 | | 0.693231 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | 0.059668 |
|
||
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.084496 |
|
||
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | 0.059668 |
|
||
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.084496 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9912
|
||
|
||
Printed all single excitations greater than 0.196351
|
||
|
||
Printed all double excitations greater than 0.038029
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4628 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0188 %
|
||
|
||
Double Excitation Contribution : 99.9812 %
|
||
|
||
||T1||/||T2|| : 0.0137
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | 0.008888 |
|
||
| 3 7 | 1 1 | 63 | | -0.008887 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 6 | 7 2 1 1 | 38 39 | 6782 | 0.590401 |
|
||
| 2 5 5 6 | 7 3 1 1 | 38 40 | 6836 | -0.365906 |
|
||
| 4 5 6 7 | 3 2 1 1 | 41 42 | 9863 | -0.590401 |
|
||
| 4 5 6 7 | 3 3 1 1 | 41 43 | 9917 | 0.365905 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9824
|
||
|
||
Printed all single excitations greater than 0.002741
|
||
|
||
Printed all double excitations greater than 0.199981
|
||
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= 0.788744
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.330930 9.005052
|
||
2 0.366132 9.962953
|
||
3 0.805410 21.916308
|
||
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= 0.805410
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.330952 9.005667
|
||
2 0.366166 9.963871
|
||
3 0.804410 21.889107
|
||
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= 0.804410
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.330951 9.005623
|
||
2 0.366163 9.963803
|
||
3 0.804470 21.890748
|
||
|
||
Converged root to diff. -0.000060 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -193.807408443406899
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0056 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8238 %
|
||
|
||
Double Excitation Contribution : 3.1762 %
|
||
|
||
||T1||/||T2|| : 5.5213
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | 0.695255 |
|
||
| 3 7 | 1 1 | 63 | | -0.695255 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | 0.039435 |
|
||
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.084214 |
|
||
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | -0.039435 |
|
||
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.084214 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9920
|
||
|
||
Printed all single excitations greater than 0.196798
|
||
|
||
Printed all double excitations greater than 0.035644
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9638 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4509 %
|
||
|
||
Double Excitation Contribution : 3.5491 %
|
||
|
||
||T1||/||T2|| : 5.2131
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | 0.693469 |
|
||
| 3 7 | 1 1 | 63 | | 0.693469 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | 0.058687 |
|
||
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.083532 |
|
||
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | 0.058687 |
|
||
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.083532 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
Printed all single excitations greater than 0.196419
|
||
|
||
Printed all double excitations greater than 0.037678
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8907 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0160 %
|
||
|
||
Double Excitation Contribution : 99.9840 %
|
||
|
||
||T1||/||T2|| : 0.0127
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | 0.008077 |
|
||
| 2 6 | 3 1 | 58 | | 0.002669 |
|
||
| 3 7 | 1 1 | 63 | | -0.008077 |
|
||
| 3 7 | 3 1 | 65 | | -0.002669 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 6 | 7 2 1 1 | 38 39 | 6782 | 0.589547 |
|
||
| 2 5 5 6 | 7 3 1 1 | 38 40 | 6836 | -0.366309 |
|
||
| 4 5 6 7 | 3 2 1 1 | 41 42 | 9863 | -0.589547 |
|
||
| 4 5 6 7 | 3 3 1 1 | 41 43 | 9917 | 0.366309 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9817
|
||
|
||
Printed all single excitations greater than 0.002532
|
||
|
||
Printed all double excitations greater than 0.199984
|
||
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= 0.366163
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.330426 8.991354
|
||
2 0.365408 9.943252
|
||
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= 0.365408
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.330425 8.991310
|
||
2 0.365407 9.943217
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -194.246472160046380
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.9913 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8939 %
|
||
|
||
Double Excitation Contribution : 3.1061 %
|
||
|
||
||T1||/||T2|| : 5.5852
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | 0.695507 |
|
||
| 3 7 | 1 1 | 63 | | -0.695507 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | 0.038610 |
|
||
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.083016 |
|
||
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | -0.038610 |
|
||
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.083016 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9921
|
||
|
||
Printed all single excitations greater than 0.196869
|
||
|
||
Printed all double excitations greater than 0.035248
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9432 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5453 %
|
||
|
||
Double Excitation Contribution : 3.4547 %
|
||
|
||
||T1||/||T2|| : 5.2864
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | 0.693808 |
|
||
| 3 7 | 1 1 | 63 | | 0.693808 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | 0.057320 |
|
||
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.082147 |
|
||
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | 0.057320 |
|
||
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.082147 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9914
|
||
|
||
Printed all single excitations greater than 0.196515
|
||
|
||
Printed all double excitations greater than 0.037174
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.330425
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.330393 8.990459
|
||
|
||
Converged root to diff. 0.000031 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -194.281485355507016
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.9905 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8983 %
|
||
|
||
Double Excitation Contribution : 3.1017 %
|
||
|
||
||T1||/||T2|| : 5.5893
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | 0.695523 |
|
||
| 3 7 | 1 1 | 63 | | -0.695523 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | 0.038564 |
|
||
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.082946 |
|
||
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | -0.038564 |
|
||
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.082946 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9921
|
||
|
||
Printed all single excitations greater than 0.196874
|
||
|
||
Printed all double excitations greater than 0.035223
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 23855
|
||
Converging for 3 roots.
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.982371
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2894715294 7.8769210046
|
||
2 0.3166343702 8.6160595005
|
||
3 0.7645337861 20.8040225948
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -194.322407138569275
|
||
@@ 5 2 -194.295244297817646
|
||
@@ 5 3 -193.847344881888660
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8769 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2616 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2300 % / 0.5084 %
|
||
|
||
||T1||/||T2|| : 11.5943
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | 0.702058 |
|
||
| 3 7 | 1 1 | 63 | | 0.702058 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 7 2 1 1 | 7 56 | (+) 3802 | 0.024374 |
|
||
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.020153 |
|
||
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.026526 |
|
||
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | -0.020153 |
|
||
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | -0.026526 |
|
||
| 2 7 7 6 | 1 1 1 1 | 31 24 | (+) 11406 | -0.024374 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9946
|
||
|
||
|
||
Printed all single excitations greater than 0.199260
|
||
|
||
|
||
Printed all double excitations greater than 0.017186
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6161 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1704 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1692 % / 0.6603 %
|
||
|
||
||T1||/||T2|| : 10.9336
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | 0.703315 |
|
||
| 3 7 | 1 1 | 63 | | -0.703315 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.031410 |
|
||
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.026730 |
|
||
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | 0.031410 |
|
||
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.026730 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9963
|
||
|
||
|
||
Printed all single excitations greater than 0.199169
|
||
|
||
|
||
Printed all double excitations greater than 0.018216
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8040 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0130 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0403 % / 99.9468 %
|
||
|
||
||T1||/||T2|| : 0.0114
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | 0.007941 |
|
||
| 3 7 | 1 1 | 63 | | -0.007941 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 6 | 7 2 1 1 | 38 39 | (-) 6782 | -0.692255 |
|
||
| 4 5 6 7 | 3 2 1 1 | 41 42 | (-) 9863 | 0.692255 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9791
|
||
|
||
|
||
Printed all single excitations greater than 0.002278
|
||
|
||
|
||
Printed all double excitations greater than 0.199987
|
||
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= 0.764534
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.289005 7.864229
|
||
2 0.316223 8.604855
|
||
3 0.778033 21.171347
|
||
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= 0.778033
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.289034 7.865024
|
||
2 0.316249 8.605563
|
||
3 0.777259 21.150284
|
||
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= 0.777259
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.289032 7.864966
|
||
2 0.316247 8.605507
|
||
3 0.777303 21.151497
|
||
|
||
Converged root to diff. -0.000045 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -193.834575430217484
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8650 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2710 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2264 % / 0.5026 %
|
||
|
||
||T1||/||T2|| : 11.6698
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | 0.702091 |
|
||
| 3 7 | 1 1 | 63 | | 0.702091 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 7 2 1 1 | 7 56 | (+) 3802 | 0.024054 |
|
||
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.019923 |
|
||
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.026298 |
|
||
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | -0.019923 |
|
||
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | -0.026298 |
|
||
| 2 7 7 6 | 1 1 1 1 | 31 24 | (+) 11406 | -0.024054 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9946
|
||
|
||
|
||
Printed all single excitations greater than 0.199270
|
||
|
||
|
||
Printed all double excitations greater than 0.017076
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6055 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1809 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1673 % / 0.6518 %
|
||
|
||
||T1||/||T2|| : 11.0040
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | 0.703352 |
|
||
| 3 7 | 1 1 | 63 | | -0.703353 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.031073 |
|
||
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.026489 |
|
||
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | 0.031073 |
|
||
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.026489 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9964
|
||
|
||
|
||
Printed all single excitations greater than 0.199179
|
||
|
||
|
||
Printed all double excitations greater than 0.018101
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1515 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0117 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0417 % / 99.9466 %
|
||
|
||
||T1||/||T2|| : 0.0108
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | 0.007528 |
|
||
| 3 7 | 1 1 | 63 | | -0.007528 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 6 | 7 2 1 1 | 38 39 | (-) 6782 | -0.691648 |
|
||
| 4 5 6 7 | 3 2 1 1 | 41 42 | (-) 9863 | 0.691648 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
|
||
Printed all single excitations greater than 0.002162
|
||
|
||
|
||
Printed all double excitations greater than 0.199988
|
||
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= 0.316247
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.288290 7.844783
|
||
2 0.315594 8.587753
|
||
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= 0.315594
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.288289 7.844748
|
||
2 0.315593 8.587719
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -194.296285800045780
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8447 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2879 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2200 % / 0.4921 %
|
||
|
||
||T1||/||T2|| : 11.8080
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | 0.702149 |
|
||
| 3 7 | 1 1 | 63 | | 0.702149 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 7 2 1 1 | 7 56 | (+) 3802 | 0.023493 |
|
||
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.019525 |
|
||
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.025879 |
|
||
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | -0.019525 |
|
||
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | -0.025879 |
|
||
| 2 7 7 6 | 1 1 1 1 | 31 24 | (+) 11406 | -0.023493 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9946
|
||
|
||
|
||
Printed all single excitations greater than 0.199287
|
||
|
||
|
||
Printed all double excitations greater than 0.016877
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5877 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1998 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1638 % / 0.6364 %
|
||
|
||
||T1||/||T2|| : 11.1339
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | 0.703420 |
|
||
| 3 7 | 1 1 | 63 | | -0.703420 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.030461 |
|
||
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.026053 |
|
||
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | 0.030461 |
|
||
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.026053 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9964
|
||
|
||
|
||
Printed all single excitations greater than 0.199198
|
||
|
||
|
||
Printed all double excitations greater than 0.017891
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.288289
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.288256 7.843832
|
||
|
||
Converged root to diff. 0.000034 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -194.323623148825703
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8438 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2887 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2197 % / 0.4916 %
|
||
|
||
||T1||/||T2|| : 11.8148
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | 0.702152 |
|
||
| 3 7 | 1 1 | 63 | | 0.702152 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 7 2 1 1 | 7 56 | (+) 3802 | 0.023469 |
|
||
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.019508 |
|
||
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.025860 |
|
||
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | -0.019508 |
|
||
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | -0.025860 |
|
||
| 2 7 7 6 | 1 1 1 1 | 31 24 | (+) 11406 | -0.023469 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9946
|
||
|
||
|
||
Printed all single excitations greater than 0.199287
|
||
|
||
|
||
Printed all double excitations greater than 0.016868
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11448
|
||
Converging for 3 roots.
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.938117
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3921291914 10.6703780875
|
||
2 0.4784608259 13.0195813624
|
||
3 0.7155346642 19.4706886641
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -194.219749476564459
|
||
@@ 6 2 -194.133417842101323
|
||
@@ 6 3 -193.896344003743053
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6704 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6692 %
|
||
|
||
Double Excitation Contribution : 3.3308 %
|
||
|
||
||T1||/||T2|| : 5.3873
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 39 | | 0.940315 |
|
||
| 1 6 | 2 1 | 40 | | -0.282582 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.052304 |
|
||
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | 0.085732 |
|
||
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | 0.061822 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
Printed all single excitations greater than 0.196641
|
||
|
||
Printed all double excitations greater than 0.036501
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0196 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0390 %
|
||
|
||
Double Excitation Contribution : 4.9610 %
|
||
|
||
||T1||/||T2|| : 4.3769
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 39 | | 0.271746 |
|
||
| 1 6 | 2 1 | 40 | | 0.934518 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.086680 |
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.093041 |
|
||
| 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | 0.102096 |
|
||
| 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | 0.076831 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9898
|
||
|
||
Printed all single excitations greater than 0.194976
|
||
|
||
Printed all double excitations greater than 0.044547
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4707 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1445 %
|
||
|
||
Double Excitation Contribution : 99.8555 %
|
||
|
||
||T1||/||T2|| : 0.0380
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 39 | | 0.032291 |
|
||
| 1 6 | 2 1 | 40 | | -0.015382 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | 0.585925 |
|
||
| 3 7 6 5 | 2 5 1 1 | 25 35 | 10679 | 0.773318 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9709
|
||
|
||
Printed all single excitations greater than 0.007603
|
||
|
||
Printed all double excitations greater than 0.199855
|
||
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= 0.715535
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.391902 10.664202
|
||
2 0.478423 13.018562
|
||
3 0.730825 19.886757
|
||
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= 0.730825
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.391915 10.664562
|
||
2 0.478427 13.018659
|
||
3 0.729864 19.860597
|
||
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= 0.729864
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.391914 10.664530
|
||
2 0.478426 13.018626
|
||
3 0.729921 19.862148
|
||
|
||
Converged root to diff. -0.000057 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -193.881958146964365
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6645 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7318 %
|
||
|
||
Double Excitation Contribution : 3.2682 %
|
||
|
||
||T1||/||T2|| : 5.4404
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 39 | | 0.940197 |
|
||
| 1 6 | 2 1 | 40 | | -0.284071 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.050264 |
|
||
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | 0.085079 |
|
||
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | 0.061150 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
Printed all single excitations greater than 0.196705
|
||
|
||
Printed all double excitations greater than 0.036156
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0186 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2389 %
|
||
|
||
Double Excitation Contribution : 4.7611 %
|
||
|
||
||T1||/||T2|| : 4.4725
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 39 | | 0.273993 |
|
||
| 1 6 | 2 1 | 40 | | 0.934929 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.081604 |
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.088690 |
|
||
| 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | 0.101242 |
|
||
| 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | 0.076043 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9898
|
||
|
||
Printed all single excitations greater than 0.195181
|
||
|
||
Printed all double excitations greater than 0.043640
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8621 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1376 %
|
||
|
||
Double Excitation Contribution : 99.8624 %
|
||
|
||
||T1||/||T2|| : 0.0371
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 39 | | 0.033574 |
|
||
| 1 6 | 2 1 | 40 | | -0.009093 |
|
||
| 2 5 | 1 1 | 32 | | 0.007707 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | 0.599893 |
|
||
| 3 7 6 5 | 2 5 1 1 | 25 35 | 10679 | 0.762639 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9710
|
||
|
||
Printed all single excitations greater than 0.007420
|
||
|
||
Printed all double excitations greater than 0.199862
|
||
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= 0.478426
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.391707 10.658902
|
||
2 0.478364 13.016950
|
||
|
||
Converged root to diff. 0.000062 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -194.133514538268201
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6589 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7927 %
|
||
|
||
Double Excitation Contribution : 3.2073 %
|
||
|
||
||T1||/||T2|| : 5.4935
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 39 | | 0.940085 |
|
||
| 1 6 | 2 1 | 40 | | -0.285501 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.048347 |
|
||
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | 0.084386 |
|
||
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | 0.060463 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9891
|
||
|
||
Printed all single excitations greater than 0.196767
|
||
|
||
Printed all double excitations greater than 0.035818
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0170 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4208 %
|
||
|
||
Double Excitation Contribution : 4.5792 %
|
||
|
||
||T1||/||T2|| : 4.5649
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 39 | | 0.276082 |
|
||
| 1 6 | 2 1 | 40 | | 0.935284 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.076979 |
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.084633 |
|
||
| 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | 0.100344 |
|
||
| 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | 0.075201 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9898
|
||
|
||
Printed all single excitations greater than 0.195367
|
||
|
||
Printed all double excitations greater than 0.042798
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.391707
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.391646 10.657219
|
||
|
||
Converged root to diff. 0.000062 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -194.220233070448728
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6572 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8106 %
|
||
|
||
Double Excitation Contribution : 3.1894 %
|
||
|
||
||T1||/||T2|| : 5.5094
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 39 | | 0.940136 |
|
||
| 1 6 | 2 1 | 40 | | -0.285647 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.047804 |
|
||
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | 0.084177 |
|
||
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | 0.060253 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9892
|
||
|
||
Printed all single excitations greater than 0.196785
|
||
|
||
Printed all double excitations greater than 0.035718
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 22842
|
||
Converging for 3 roots.
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.915038
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3661659682 9.9638828456
|
||
2 0.4714307084 12.8282821360
|
||
3 0.6985698478 19.0090525247
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -194.245712699767836
|
||
@@ 6 2 -194.140447959529581
|
||
@@ 6 3 -193.913308820225012
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9639 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1037 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2190 % / 0.6773 %
|
||
|
||
||T1||/||T2|| : 10.5153
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 39 | | 0.966855 |
|
||
| 1 6 | 2 1 | 40 | | -0.225110 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.019106 |
|
||
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | -0.038666 |
|
||
| 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | 0.024141 |
|
||
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | -0.032488 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9945
|
||
|
||
|
||
Printed all single excitations greater than 0.199102
|
||
|
||
|
||
Printed all double excitations greater than 0.018935
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8283 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5217 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3965 % / 1.0818 %
|
||
|
||
||T1||/||T2|| : 8.1636
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 39 | | 0.218463 |
|
||
| 1 6 | 2 1 | 40 | | 0.966019 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.045517 |
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.036386 |
|
||
| 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | -0.045165 |
|
||
| 6 5 1 5 | 7 11 2 1 | 14 51 | (+) 6440 | 0.030198 |
|
||
| 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | -0.039926 |
|
||
| 3 7 6 5 | 2 5 1 1 | 25 35 | (+) 10679 | 0.040779 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9952
|
||
|
||
|
||
Printed all single excitations greater than 0.198516
|
||
|
||
|
||
Printed all double excitations greater than 0.024317
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0091 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8741 %
|
||
|
||
Double Excitation Contribution (+/-): 12.8892 % / 86.2368 %
|
||
|
||
||T1||/||T2|| : 0.0939
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 39 | | 0.071366 |
|
||
| 1 6 | 2 1 | 40 | | 0.058521 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | 0.287433 |
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.386811 |
|
||
| 3 7 6 5 | 2 5 1 1 | 25 35 | (+) 10679 | -0.353940 |
|
||
| 3 7 6 5 | 2 5 1 1 | 25 35 | (-) 10679 | -0.768174 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
|
||
Printed all single excitations greater than 0.018698
|
||
|
||
|
||
Printed all double excitations greater than 0.199124
|
||
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= 0.698570
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.365904 9.956756
|
||
2 0.471322 12.825313
|
||
3 0.712392 19.385177
|
||
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= 0.712392
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.365931 9.957493
|
||
2 0.471327 12.825448
|
||
3 0.711577 19.362998
|
||
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= 0.711577
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.365929 9.957447
|
||
2 0.471324 12.825386
|
||
3 0.711625 19.364312
|
||
|
||
Converged root to diff. -0.000048 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -193.900253279896845
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9574 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1184 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2159 % / 0.6656 %
|
||
|
||
||T1||/||T2|| : 10.6036
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 39 | | 0.966781 |
|
||
| 1 6 | 2 1 | 40 | | -0.225748 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | -0.038300 |
|
||
| 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | 0.023816 |
|
||
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | -0.032187 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9943
|
||
|
||
|
||
Printed all single excitations greater than 0.199116
|
||
|
||
|
||
Printed all double excitations greater than 0.018778
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8254 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5915 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3722 % / 1.0363 %
|
||
|
||
||T1||/||T2|| : 8.3665
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 39 | | 0.219657 |
|
||
| 1 6 | 2 1 | 40 | | 0.966108 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.042947 |
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.034629 |
|
||
| 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | -0.044759 |
|
||
| 6 5 1 5 | 7 11 2 1 | 14 51 | (+) 6440 | 0.029863 |
|
||
| 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | -0.039530 |
|
||
| 3 7 6 5 | 2 5 1 1 | 25 35 | (+) 10679 | 0.038089 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9953
|
||
|
||
|
||
Printed all single excitations greater than 0.198587
|
||
|
||
|
||
Printed all double excitations greater than 0.023736
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3643 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7166 %
|
||
|
||
Double Excitation Contribution (+/-): 12.9688 % / 86.3146 %
|
||
|
||
||T1||/||T2|| : 0.0850
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 39 | | 0.065685 |
|
||
| 1 6 | 2 1 | 40 | | 0.051221 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | 0.276522 |
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.396814 |
|
||
| 3 7 6 5 | 2 5 1 1 | 25 35 | (+) 10679 | -0.354847 |
|
||
| 3 7 6 5 | 2 5 1 1 | 25 35 | (-) 10679 | -0.767037 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
|
||
Printed all single excitations greater than 0.016930
|
||
|
||
|
||
Printed all double excitations greater than 0.199282
|
||
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= 0.471324
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.365680 9.950659
|
||
2 0.471202 12.822056
|
||
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= 0.471202
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.365680 9.950653
|
||
2 0.471202 12.822048
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -194.140677068091406
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9507 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1317 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2131 % / 0.6552 %
|
||
|
||
||T1||/||T2|| : 10.6850
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 39 | | 0.966705 |
|
||
| 1 6 | 2 1 | 40 | | -0.226356 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | -0.037956 |
|
||
| 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | 0.023517 |
|
||
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | -0.031895 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9944
|
||
|
||
|
||
Printed all single excitations greater than 0.199130
|
||
|
||
|
||
Printed all double excitations greater than 0.018636
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8220 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6527 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3519 % / 0.9955 %
|
||
|
||
||T1||/||T2|| : 8.5569
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 39 | | 0.220746 |
|
||
| 1 6 | 2 1 | 40 | | 0.966176 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.040623 |
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.032972 |
|
||
| 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | -0.044360 |
|
||
| 6 5 1 5 | 7 11 2 1 | 14 51 | (+) 6440 | 0.029510 |
|
||
| 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | -0.039141 |
|
||
| 3 7 6 5 | 2 5 1 1 | 25 35 | (+) 10679 | 0.035771 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9953
|
||
|
||
|
||
Printed all single excitations greater than 0.198648
|
||
|
||
|
||
Printed all double excitations greater than 0.023215
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.365680
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.365585 9.948074
|
||
|
||
Converged root to diff. 0.000095 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -194.246293657927140
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9481 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1368 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2120 % / 0.6512 %
|
||
|
||
||T1||/||T2|| : 10.7168
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 39 | | 0.966723 |
|
||
| 1 6 | 2 1 | 40 | | -0.226385 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | -0.037818 |
|
||
| 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | 0.023394 |
|
||
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | -0.031771 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9944
|
||
|
||
|
||
Printed all single excitations greater than 0.199135
|
||
|
||
|
||
Printed all double excitations greater than 0.018582
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11448
|
||
Converging for 3 roots.
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.938117
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3921291917 10.6703780966
|
||
2 0.4784608262 13.0195813717
|
||
3 0.7155346808 19.4706891143
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -194.219749476229282
|
||
@@ 7 2 -194.133417841759126
|
||
@@ 7 3 -193.896343987198179
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6704 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6692 %
|
||
|
||
Double Excitation Contribution : 3.3308 %
|
||
|
||
||T1||/||T2|| : 5.3873
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 42 | | 0.940315 |
|
||
| 1 7 | 2 1 | 43 | | -0.282582 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.052304 |
|
||
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | 0.061822 |
|
||
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | 0.085732 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
Printed all single excitations greater than 0.196641
|
||
|
||
Printed all double excitations greater than 0.036501
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0196 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0390 %
|
||
|
||
Double Excitation Contribution : 4.9610 %
|
||
|
||
||T1||/||T2|| : 4.3769
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 42 | | 0.271746 |
|
||
| 1 7 | 2 1 | 43 | | 0.934518 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.093041 |
|
||
| 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.086680 |
|
||
| 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | 0.076831 |
|
||
| 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | 0.102096 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9898
|
||
|
||
Printed all single excitations greater than 0.194976
|
||
|
||
Printed all double excitations greater than 0.044547
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4707 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1445 %
|
||
|
||
Double Excitation Contribution : 99.8555 %
|
||
|
||
||T1||/||T2|| : 0.0380
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 42 | | 0.032291 |
|
||
| 1 7 | 2 1 | 43 | | -0.015382 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | 0.585925 |
|
||
| 3 5 6 6 | 7 8 1 1 | 30 45 | 11054 | 0.773318 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9709
|
||
|
||
Printed all single excitations greater than 0.007603
|
||
|
||
Printed all double excitations greater than 0.199855
|
||
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= 0.715535
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.391902 10.664202
|
||
2 0.478423 13.018562
|
||
3 0.730825 19.886757
|
||
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= 0.730825
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.391915 10.664562
|
||
2 0.478427 13.018659
|
||
3 0.729864 19.860597
|
||
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= 0.729864
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.391914 10.664530
|
||
2 0.478426 13.018626
|
||
3 0.729921 19.862148
|
||
|
||
Converged root to diff. -0.000057 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -193.881958147065603
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6645 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7318 %
|
||
|
||
Double Excitation Contribution : 3.2682 %
|
||
|
||
||T1||/||T2|| : 5.4404
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 42 | | 0.940197 |
|
||
| 1 7 | 2 1 | 43 | | -0.284071 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.050264 |
|
||
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | 0.061150 |
|
||
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | 0.085079 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
Printed all single excitations greater than 0.196705
|
||
|
||
Printed all double excitations greater than 0.036156
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0186 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2389 %
|
||
|
||
Double Excitation Contribution : 4.7611 %
|
||
|
||
||T1||/||T2|| : 4.4725
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 42 | | 0.273993 |
|
||
| 1 7 | 2 1 | 43 | | 0.934929 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.088690 |
|
||
| 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.081604 |
|
||
| 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | 0.076043 |
|
||
| 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | 0.101242 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9898
|
||
|
||
Printed all single excitations greater than 0.195181
|
||
|
||
Printed all double excitations greater than 0.043640
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8621 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1376 %
|
||
|
||
Double Excitation Contribution : 99.8624 %
|
||
|
||
||T1||/||T2|| : 0.0371
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 42 | | 0.033574 |
|
||
| 1 7 | 2 1 | 43 | | -0.009093 |
|
||
| 3 5 | 1 1 | 32 | | 0.007707 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | 0.599893 |
|
||
| 3 5 6 6 | 7 8 1 1 | 30 45 | 11054 | 0.762639 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9710
|
||
|
||
Printed all single excitations greater than 0.007420
|
||
|
||
Printed all double excitations greater than 0.199862
|
||
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= 0.478426
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.391707 10.658902
|
||
2 0.478364 13.016950
|
||
|
||
Converged root to diff. 0.000062 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -194.133514538269395
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6589 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7927 %
|
||
|
||
Double Excitation Contribution : 3.2073 %
|
||
|
||
||T1||/||T2|| : 5.4935
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 42 | | 0.940085 |
|
||
| 1 7 | 2 1 | 43 | | -0.285501 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.048347 |
|
||
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | 0.060463 |
|
||
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | 0.084386 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9891
|
||
|
||
Printed all single excitations greater than 0.196767
|
||
|
||
Printed all double excitations greater than 0.035818
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0170 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4208 %
|
||
|
||
Double Excitation Contribution : 4.5792 %
|
||
|
||
||T1||/||T2|| : 4.5649
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 42 | | 0.276082 |
|
||
| 1 7 | 2 1 | 43 | | 0.935284 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.084633 |
|
||
| 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.076979 |
|
||
| 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | 0.075201 |
|
||
| 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | 0.100344 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9898
|
||
|
||
Printed all single excitations greater than 0.195367
|
||
|
||
Printed all double excitations greater than 0.042798
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.391707
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.391646 10.657219
|
||
|
||
Converged root to diff. 0.000062 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -194.220233070449751
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6572 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8106 %
|
||
|
||
Double Excitation Contribution : 3.1894 %
|
||
|
||
||T1||/||T2|| : 5.5094
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 42 | | 0.940136 |
|
||
| 1 7 | 2 1 | 43 | | -0.285647 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.047804 |
|
||
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | 0.060253 |
|
||
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | 0.084177 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9892
|
||
|
||
Printed all single excitations greater than 0.196785
|
||
|
||
Printed all double excitations greater than 0.035718
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 22842
|
||
Converging for 3 roots.
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.915038
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3661659682 9.9638828445
|
||
2 0.4714307085 12.8282821365
|
||
3 0.6985698476 19.0090525207
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -194.245712699808507
|
||
@@ 7 2 -194.140447959508833
|
||
@@ 7 3 -193.913308820372976
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9639 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1037 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2190 % / 0.6773 %
|
||
|
||
||T1||/||T2|| : 10.5153
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 42 | | 0.966855 |
|
||
| 1 7 | 2 1 | 43 | | -0.225110 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.019106 |
|
||
| 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | -0.024141 |
|
||
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | -0.032488 |
|
||
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | -0.038666 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9945
|
||
|
||
|
||
Printed all single excitations greater than 0.199102
|
||
|
||
|
||
Printed all double excitations greater than 0.018935
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8283 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5217 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3965 % / 1.0818 %
|
||
|
||
||T1||/||T2|| : 8.1636
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 42 | | 0.218463 |
|
||
| 1 7 | 2 1 | 43 | | 0.966019 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.036386 |
|
||
| 1 5 5 7 | 2 4 1 1 | 44 44 | (+) 3011 | -0.040779 |
|
||
| 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.045517 |
|
||
| 5 7 2 6 | 2 5 1 1 | 16 28 | (+) 5200 | -0.030198 |
|
||
| 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | -0.039926 |
|
||
| 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | -0.045165 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9952
|
||
|
||
|
||
Printed all single excitations greater than 0.198516
|
||
|
||
|
||
Printed all double excitations greater than 0.024317
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0091 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8741 %
|
||
|
||
Double Excitation Contribution (+/-): 12.8892 % / 86.2368 %
|
||
|
||
||T1||/||T2|| : 0.0939
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 42 | | 0.071366 |
|
||
| 1 7 | 2 1 | 43 | | 0.058521 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.386825 |
|
||
| 1 5 5 7 | 2 4 1 1 | 44 44 | (+) 3011 | 0.353940 |
|
||
| 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | 0.287447 |
|
||
| 3 5 6 6 | 7 8 1 1 | 30 45 | (-) 11054 | -0.768160 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
|
||
Printed all single excitations greater than 0.018698
|
||
|
||
|
||
Printed all double excitations greater than 0.199124
|
||
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= 0.698570
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.365904 9.956756
|
||
2 0.471322 12.825313
|
||
3 0.712392 19.385177
|
||
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= 0.712392
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.365931 9.957493
|
||
2 0.471327 12.825448
|
||
3 0.711577 19.362998
|
||
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= 0.711577
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.365929 9.957447
|
||
2 0.471324 12.825386
|
||
3 0.711625 19.364312
|
||
|
||
Converged root to diff. -0.000048 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -193.900253279875812
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9574 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1184 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2159 % / 0.6656 %
|
||
|
||
||T1||/||T2|| : 10.6036
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 42 | | 0.966781 |
|
||
| 1 7 | 2 1 | 43 | | -0.225748 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | -0.023816 |
|
||
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | -0.032187 |
|
||
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | -0.038300 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9943
|
||
|
||
|
||
Printed all single excitations greater than 0.199116
|
||
|
||
|
||
Printed all double excitations greater than 0.018778
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8254 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5915 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3722 % / 1.0363 %
|
||
|
||
||T1||/||T2|| : 8.3665
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 42 | | 0.219657 |
|
||
| 1 7 | 2 1 | 43 | | 0.966108 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.034629 |
|
||
| 1 5 5 7 | 2 4 1 1 | 44 44 | (+) 3011 | -0.038089 |
|
||
| 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.042947 |
|
||
| 5 7 2 6 | 2 5 1 1 | 16 28 | (+) 5200 | -0.029863 |
|
||
| 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | -0.039530 |
|
||
| 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | -0.044759 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9953
|
||
|
||
|
||
Printed all single excitations greater than 0.198587
|
||
|
||
|
||
Printed all double excitations greater than 0.023736
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3643 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7166 %
|
||
|
||
Double Excitation Contribution (+/-): 12.9688 % / 86.3146 %
|
||
|
||
||T1||/||T2|| : 0.0850
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 42 | | 0.065685 |
|
||
| 1 7 | 2 1 | 43 | | 0.051221 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.396810 |
|
||
| 1 5 5 7 | 2 4 1 1 | 44 44 | (+) 3011 | 0.354848 |
|
||
| 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | 0.276518 |
|
||
| 3 5 6 6 | 7 8 1 1 | 30 45 | (-) 11054 | -0.767040 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
|
||
Printed all single excitations greater than 0.016930
|
||
|
||
|
||
Printed all double excitations greater than 0.199282
|
||
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= 0.471324
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.365680 9.950659
|
||
2 0.471202 12.822056
|
||
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= 0.471202
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.365680 9.950653
|
||
2 0.471202 12.822048
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -194.140677068110961
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9507 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1317 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2131 % / 0.6552 %
|
||
|
||
||T1||/||T2|| : 10.6850
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 42 | | 0.966705 |
|
||
| 1 7 | 2 1 | 43 | | -0.226356 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | -0.023517 |
|
||
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | -0.031895 |
|
||
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | -0.037956 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9944
|
||
|
||
|
||
Printed all single excitations greater than 0.199130
|
||
|
||
|
||
Printed all double excitations greater than 0.018636
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8220 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6527 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3519 % / 0.9955 %
|
||
|
||
||T1||/||T2|| : 8.5569
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 42 | | 0.220746 |
|
||
| 1 7 | 2 1 | 43 | | 0.966176 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.032972 |
|
||
| 1 5 5 7 | 2 4 1 1 | 44 44 | (+) 3011 | -0.035771 |
|
||
| 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.040623 |
|
||
| 5 7 2 6 | 2 5 1 1 | 16 28 | (+) 5200 | -0.029510 |
|
||
| 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | -0.039141 |
|
||
| 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | -0.044360 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9953
|
||
|
||
|
||
Printed all single excitations greater than 0.198648
|
||
|
||
|
||
Printed all double excitations greater than 0.023215
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.365680
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.365585 9.948074
|
||
|
||
Converged root to diff. 0.000095 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -194.246293657939333
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9481 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1368 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2120 % / 0.6512 %
|
||
|
||
||T1||/||T2|| : 10.7168
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 42 | | 0.966723 |
|
||
| 1 7 | 2 1 | 43 | | -0.226385 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | -0.023394 |
|
||
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | -0.031771 |
|
||
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | -0.037818 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9944
|
||
|
||
|
||
Printed all single excitations greater than 0.199135
|
||
|
||
|
||
Printed all double excitations greater than 0.018582
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 10938
|
||
Converging for 3 roots.
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.009240
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3312811734 9.0146192900
|
||
2 0.3367691511 9.1639547603
|
||
3 0.7613418904 20.7171666956
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -194.280597494610561
|
||
@@ 8 2 -194.275109516890183
|
||
@@ 8 3 -193.850536777549735
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0146 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7831 %
|
||
|
||
Double Excitation Contribution : 3.2169 %
|
||
|
||
||T1||/||T2|| : 5.4851
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.695109 |
|
||
| 3 6 | 1 1 | 24 | | 0.695109 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.067291 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.057541 |
|
||
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | 0.057541 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.067291 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9910
|
||
|
||
Printed all single excitations greater than 0.196757
|
||
|
||
Printed all double excitations greater than 0.035871
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1640 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0027 %
|
||
|
||
Double Excitation Contribution : 2.9973 %
|
||
|
||
||T1||/||T2|| : 5.6889
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.695831 |
|
||
| 3 6 | 1 1 | 24 | | -0.695831 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.067749 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | -0.053437 |
|
||
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | 0.053437 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.067749 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9916
|
||
|
||
Printed all single excitations greater than 0.196980
|
||
|
||
Printed all double excitations greater than 0.034625
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7172 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0421 %
|
||
|
||
Double Excitation Contribution : 99.9579 %
|
||
|
||
||T1||/||T2|| : 0.0205
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | -0.014362 |
|
||
| 3 6 | 1 1 | 24 | | 0.014362 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 8 6 6 | 3 2 1 1 | 41 39 | 4646 | 0.691503 |
|
||
| 3 5 5 6 | 7 5 1 1 | 38 42 | 7721 | -0.691504 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9781
|
||
|
||
Printed all single excitations greater than 0.004106
|
||
|
||
Printed all double excitations greater than 0.199958
|
||
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= 0.761342
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.330891 9.004009
|
||
2 0.336360 9.152828
|
||
3 0.779992 21.224656
|
||
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= 0.779992
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.330915 9.004657
|
||
2 0.336386 9.153532
|
||
3 0.778712 21.189833
|
||
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= 0.778712
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.330913 9.004601
|
||
2 0.336384 9.153472
|
||
3 0.778800 21.192231
|
||
|
||
Converged root to diff. -0.000088 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -193.833078479782245
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0046 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8285 %
|
||
|
||
Double Excitation Contribution : 3.1715 %
|
||
|
||
||T1||/||T2|| : 5.5255
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.695272 |
|
||
| 3 6 | 1 1 | 24 | | 0.695272 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.066614 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.056894 |
|
||
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | 0.056894 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.066614 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9910
|
||
|
||
Printed all single excitations greater than 0.196803
|
||
|
||
Printed all double excitations greater than 0.035617
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1535 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0445 %
|
||
|
||
Double Excitation Contribution : 2.9555 %
|
||
|
||
||T1||/||T2|| : 5.7302
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.695981 |
|
||
| 3 6 | 1 1 | 24 | | -0.695981 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.067057 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | -0.052795 |
|
||
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | 0.052795 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.067057 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9916
|
||
|
||
Printed all single excitations greater than 0.197022
|
||
|
||
Printed all double excitations greater than 0.034383
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1922 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0371 %
|
||
|
||
Double Excitation Contribution : 99.9629 %
|
||
|
||
||T1||/||T2|| : 0.0193
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | -0.013457 |
|
||
| 3 6 | 1 1 | 24 | | 0.013457 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 8 6 6 | 3 2 1 1 | 41 39 | 4646 | 0.690292 |
|
||
| 3 5 5 6 | 7 5 1 1 | 38 42 | 7721 | -0.690293 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
Printed all single excitations greater than 0.003852
|
||
|
||
Printed all double excitations greater than 0.199963
|
||
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= 0.336384
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.330397 8.990556
|
||
2 0.335841 9.138711
|
||
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= 0.335841
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.330396 8.990539
|
||
2 0.335841 9.138693
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -194.276037881297810
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.9905 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8980 %
|
||
|
||
Double Excitation Contribution : 3.1020 %
|
||
|
||
||T1||/||T2|| : 5.5890
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.695522 |
|
||
| 3 6 | 1 1 | 24 | | 0.695522 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.065593 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.055916 |
|
||
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | 0.055916 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.065593 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9911
|
||
|
||
Printed all single excitations greater than 0.196874
|
||
|
||
Printed all double excitations greater than 0.035225
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1387 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1085 %
|
||
|
||
Double Excitation Contribution : 2.8915 %
|
||
|
||
||T1||/||T2|| : 5.7952
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.696211 |
|
||
| 3 6 | 1 1 | 24 | | -0.696211 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.066004 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | -0.051820 |
|
||
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | 0.051820 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.066004 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9917
|
||
|
||
Printed all single excitations greater than 0.197087
|
||
|
||
Printed all double excitations greater than 0.034009
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.330396
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.330390 8.990368
|
||
|
||
Converged root to diff. 0.000006 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -194.281488704825705
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.9904 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8980 %
|
||
|
||
Double Excitation Contribution : 3.1020 %
|
||
|
||
||T1||/||T2|| : 5.5890
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.695522 |
|
||
| 3 6 | 1 1 | 24 | | 0.695522 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.065593 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.055916 |
|
||
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | 0.055916 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.065593 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9911
|
||
|
||
Printed all single excitations greater than 0.196874
|
||
|
||
Printed all double excitations greater than 0.035225
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 21839
|
||
Converging for 3 roots.
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.969886
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3166104047 8.6154073683
|
||
2 0.3390899047 9.2271056797
|
||
3 0.7382829379 20.0897006783
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -194.295268263237091
|
||
@@ 8 2 -194.272788763234388
|
||
@@ 8 3 -193.873595730098998
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6154 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1711 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1691 % / 0.6598 %
|
||
|
||
||T1||/||T2|| : 10.9382
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.703317 |
|
||
| 3 6 | 1 1 | 24 | | 0.703317 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.030429 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.027680 |
|
||
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | -0.027680 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.030429 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9963
|
||
|
||
|
||
Printed all single excitations greater than 0.199169
|
||
|
||
|
||
Printed all double excitations greater than 0.018209
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2271 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0784 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1855 % / 0.7362 %
|
||
|
||
||T1||/||T2|| : 10.3684
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | -0.703255 |
|
||
| 3 6 | 1 1 | 24 | | 0.703255 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.030367 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.029608 |
|
||
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.029608 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.030367 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9964
|
||
|
||
|
||
Printed all single excitations greater than 0.199076
|
||
|
||
|
||
Printed all double excitations greater than 0.019200
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0897 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1179 %
|
||
|
||
Double Excitation Contribution (+/-): 73.5785 % / 26.3036 %
|
||
|
||
||T1||/||T2|| : 0.0344
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | -0.023847 |
|
||
| 3 6 | 1 1 | 24 | | 0.023847 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 8 6 6 | 3 2 1 1 | 41 39 | (+) 4646 | 0.844748 |
|
||
| 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | -0.306392 |
|
||
| 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | 0.306392 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9500
|
||
|
||
|
||
Printed all single excitations greater than 0.006868
|
||
|
||
|
||
Printed all double excitations greater than 0.199882
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.738283
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.316178 8.603650
|
||
2 0.338714 9.216876
|
||
3 0.754154 20.521580
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.754154
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.316208 8.604458
|
||
2 0.338753 9.217945
|
||
3 0.753155 20.494385
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.753155
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.316205 8.604388
|
||
2 0.338751 9.217877
|
||
3 0.753218 20.496106
|
||
|
||
Converged root to diff. -0.000063 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -193.858660598388212
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6044 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1821 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1671 % / 0.6509 %
|
||
|
||
||T1||/||T2|| : 11.0117
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.703357 |
|
||
| 3 6 | 1 1 | 24 | | 0.703357 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.030128 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.027370 |
|
||
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | -0.027370 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.030128 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9964
|
||
|
||
|
||
Printed all single excitations greater than 0.199180
|
||
|
||
|
||
Printed all double excitations greater than 0.018088
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2179 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0924 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1828 % / 0.7248 %
|
||
|
||
||T1||/||T2|| : 10.4490
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | -0.703306 |
|
||
| 3 6 | 1 1 | 24 | | 0.703306 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.030039 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.029280 |
|
||
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.029280 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.030039 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9964
|
||
|
||
|
||
Printed all single excitations greater than 0.199090
|
||
|
||
|
||
Printed all double excitations greater than 0.019054
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4961 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1059 %
|
||
|
||
Double Excitation Contribution (+/-): 71.1388 % / 28.7553 %
|
||
|
||
||T1||/||T2|| : 0.0326
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | -0.022528 |
|
||
| 3 6 | 1 1 | 24 | | 0.022528 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 8 6 6 | 3 2 1 1 | 41 39 | (+) 4646 | 0.830163 |
|
||
| 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | -0.320031 |
|
||
| 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | 0.320031 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9461
|
||
|
||
|
||
Printed all single excitations greater than 0.006509
|
||
|
||
|
||
Printed all double excitations greater than 0.199894
|
||
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= 0.338751
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.315621 8.588474
|
||
2 0.338224 9.203535
|
||
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= 0.338224
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.315620 8.588446
|
||
2 0.338223 9.203508
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -194.273655970364530
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5884 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1990 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1640 % / 0.6371 %
|
||
|
||
||T1||/||T2|| : 11.1283
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.703417 |
|
||
| 3 6 | 1 1 | 24 | | 0.703417 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.029664 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.026895 |
|
||
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | -0.026895 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.029664 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9964
|
||
|
||
|
||
Printed all single excitations greater than 0.199197
|
||
|
||
|
||
Printed all double excitations greater than 0.017900
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2035 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1119 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1792 % / 0.7088 %
|
||
|
||
||T1||/||T2|| : 10.5643
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | -0.703375 |
|
||
| 3 6 | 1 1 | 24 | | 0.703375 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.029574 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.028803 |
|
||
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.028803 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.029574 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9964
|
||
|
||
|
||
Printed all single excitations greater than 0.199110
|
||
|
||
|
||
Printed all double excitations greater than 0.018847
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.315620
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.315576 8.587264
|
||
|
||
Converged root to diff. 0.000043 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -194.296302495247858
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5873 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1990 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1640 % / 0.6371 %
|
||
|
||
||T1||/||T2|| : 11.1283
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.703417 |
|
||
| 3 6 | 1 1 | 24 | | 0.703417 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.029664 |
|
||
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.026895 |
|
||
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | -0.026895 |
|
||
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.029664 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9964
|
||
|
||
|
||
Printed all single excitations greater than 0.199197
|
||
|
||
|
||
Printed all double excitations greater than 0.017900
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -194.1266852920
|
||
Total MP2 energy: -194.6018205488
|
||
Total CC2 energy: -194.6033210353
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.7778542 | 21.16649 | 170719.252 | 98.56 |
|
||
| ^1Ag | 2 | 0.9390852 | 25.55381 | 206105.367 | 97.63 |
|
||
| ^1Ag | 3 | 1.3275234 | 36.12375 | 291357.706 | 90.45 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.7093494 | 19.30238 | 155684.204 | 99.59 |
|
||
| ^3Ag | 2 | 0.7441088 | 20.24823 | 163313.007 | 99.50 |
|
||
| ^3Ag | 3 | 1.2675008 | 34.49045 | 278184.262 | 98.77 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.3334165 | 9.07273 | 73176.467 | 96.93 |
|
||
| ^1B3u | 2 | 1.2472483 | 33.93935 | 273739.364 | 96.07 |
|
||
| ^1B3u | 3 | 1.3685404 | 37.23988 | 300359.907 | 95.90 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.3148662 | 8.56794 | 69105.140 | 99.02 |
|
||
| ^3B3u | 2 | 1.2083158 | 32.87995 | 265194.659 | 99.01 |
|
||
| ^3B3u | 3 | 1.3532420 | 36.82359 | 297002.278 | 98.69 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.3334165 | 9.07272 | 73176.454 | 96.93 |
|
||
| ^1B2u | 2 | 1.2472484 | 33.93935 | 273739.376 | 96.07 |
|
||
| ^1B2u | 3 | 1.3685405 | 37.23988 | 300359.910 | 95.90 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.3148662 | 8.56794 | 69105.134 | 99.02 |
|
||
| ^3B2u | 2 | 1.2083151 | 32.87993 | 265194.503 | 99.01 |
|
||
| ^3B2u | 3 | 1.3532429 | 36.82361 | 297002.494 | 98.69 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.7704335 | 20.96456 | 169090.608 | 98.33 |
|
||
| ^1B1g | 2 | 0.7778539 | 21.16648 | 170719.194 | 98.06 |
|
||
| ^1B1g | 3 | 1.3995570 | 38.08388 | 307167.256 | 0.03 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.7441088 | 20.24823 | 163313.007 | 99.50 |
|
||
| ^3B1g | 2 | 0.7703096 | 20.96119 | 169063.414 | 99.41 |
|
||
| ^3B1g | 3 | 1.3995543 | 38.08381 | 307166.660 | 0.13 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.3294982 | 8.96610 | 72316.491 | 97.81 |
|
||
| ^1B1u | 2 | 0.3645961 | 9.92117 | 80019.600 | 97.51 |
|
||
| ^1B1u | 3 | 1.3448400 | 36.59496 | 295158.250 | 94.96 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.2862691 | 7.78978 | 62828.815 | 99.41 |
|
||
| ^3B1u | 2 | 0.3133836 | 8.52760 | 68779.751 | 99.34 |
|
||
| ^3B1u | 3 | 1.2821545 | 34.88920 | 281400.386 | 98.87 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.3910138 | 10.64003 | 85817.617 | 97.78 |
|
||
| ^1B2g | 2 | 0.4779136 | 13.00469 | 104889.908 | 97.25 |
|
||
| ^1B2g | 3 | 1.2834700 | 34.92499 | 281689.093 | 98.72 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.3643678 | 9.91495 | 79969.479 | 99.32 |
|
||
| ^3B2g | 2 | 0.4696218 | 12.77906 | 103070.067 | 99.13 |
|
||
| ^3B2g | 3 | 1.2500255 | 34.01492 | 274348.875 | 99.57 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.3910138 | 10.64003 | 85817.604 | 97.78 |
|
||
| ^1B3g | 2 | 0.4779138 | 13.00470 | 104889.951 | 97.25 |
|
||
| ^1B3g | 3 | 1.2834699 | 34.92499 | 281689.071 | 98.72 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.3643676 | 9.91495 | 79969.440 | 99.32 |
|
||
| ^3B3g | 2 | 0.4696215 | 12.77905 | 103070.015 | 99.13 |
|
||
| ^3B3g | 3 | 1.2500267 | 34.01496 | 274349.136 | 99.57 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.3294981 | 8.96610 | 72316.473 | 97.81 |
|
||
| ^1Au | 2 | 0.3346366 | 9.10593 | 73444.254 | 97.92 |
|
||
| ^1Au | 3 | 1.5244302 | 41.48186 | 334573.751 | 0.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.3133836 | 8.52760 | 68779.751 | 99.34 |
|
||
| ^3Au | 2 | 0.3364187 | 9.15442 | 73835.362 | 99.28 |
|
||
| ^3Au | 3 | 1.5244468 | 41.48231 | 334577.395 | 0.00 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -193.8254668841
|
||
2 ^1Ag -193.6642358767
|
||
3 ^1Ag -193.2757976346
|
||
1 ^3Ag -193.8939716031
|
||
2 ^3Ag -193.8592122176
|
||
3 ^3Ag -193.3358202657
|
||
1 ^1B3u -194.2699045159
|
||
2 ^1B3u -193.3560727114
|
||
3 ^1B3u -193.2347805901
|
||
1 ^3B3u -194.2884548492
|
||
2 ^3B3u -193.3950052511
|
||
3 ^3B3u -193.2500790756
|
||
1 ^1B2u -194.2699045737
|
||
2 ^1B2u -193.3560726556
|
||
3 ^1B2u -193.2347805768
|
||
1 ^3B2u -194.2884548721
|
||
2 ^3B2u -193.3950059618
|
||
3 ^3B2u -193.2500780903
|
||
1 ^1B1g -193.8328875313
|
||
2 ^1B1g -193.8254671477
|
||
3 ^1B1g -193.2037640248
|
||
1 ^3B1g -193.8592122176
|
||
2 ^3B1g -193.8330114359
|
||
3 ^3B1g -193.2037667411
|
||
1 ^1B1u -194.2738228573
|
||
2 ^1B1u -194.2387249062
|
||
3 ^1B1u -193.2584810811
|
||
1 ^3B1u -194.3170518881
|
||
2 ^3B1u -194.2899374283
|
||
3 ^3B1u -193.3211665236
|
||
1 ^1B2g -194.2123071998
|
||
2 ^1B2g -194.1254074442
|
||
3 ^1B2g -193.3198510793
|
||
1 ^3B2g -194.2389532746
|
||
2 ^3B2g -194.1336992508
|
||
3 ^3B2g -193.3532955723
|
||
1 ^1B3g -194.2123072585
|
||
2 ^1B3g -194.1254072489
|
||
3 ^1B3g -193.3198511777
|
||
1 ^3B3g -194.2389534548
|
||
2 ^3B3g -194.1336994895
|
||
3 ^3B3g -193.3532943830
|
||
1 ^1Au -194.2738229356
|
||
2 ^1Au -194.2686843902
|
||
3 ^1Au -193.0788908428
|
||
1 ^3Au -194.2899374296
|
||
2 ^3Au -194.2669023691
|
||
3 ^3Au -193.0788742432
|
||
|
||
|
||
Total SCF energy: -194.1266852920
|
||
Total RSTAR energy: -194.6033210353
|
||
Total CCSD energy: -194.6026409094
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.7707629 | 20.97352 | 169162.897 | 96.73 |
|
||
| ^1Ag | 2 | 0.8711008 | 23.70386 | 191184.516 | 4.15 |
|
||
| ^1Ag | 3 | 0.9078492 | 24.70383 | 199249.873 | 2.77 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.7051208 | 19.18731 | 154756.120 | 99.47 |
|
||
| ^3Ag | 2 | 0.7395651 | 20.12459 | 162315.772 | 99.19 |
|
||
| ^3Ag | 3 | 0.8959883 | 24.38108 | 196646.711 | 0.29 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.3385435 | 9.21224 | 74301.715 | 96.84 |
|
||
| ^1B3u | 2 | 0.9427935 | 25.65472 | 206919.245 | 0.01 |
|
||
| ^1B3u | 3 | 1.0400970 | 28.30248 | 228274.909 | 1.67 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.3194970 | 8.69395 | 70121.479 | 99.09 |
|
||
| ^3B3u | 2 | 0.8884595 | 24.17621 | 194994.311 | 0.01 |
|
||
| ^3B3u | 3 | 0.9194944 | 25.02072 | 201805.693 | 0.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.3385435 | 9.21224 | 74301.715 | 96.84 |
|
||
| ^1B2u | 2 | 0.9427935 | 25.65472 | 206919.245 | 0.01 |
|
||
| ^1B2u | 3 | 1.0400970 | 28.30248 | 228274.909 | 1.67 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.3194970 | 8.69396 | 70121.491 | 99.09 |
|
||
| ^3B2u | 2 | 0.8884595 | 24.17621 | 194994.313 | 0.01 |
|
||
| ^3B2u | 3 | 0.9380763 | 25.52635 | 205883.946 | 0.52 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.7652909 | 20.82462 | 167961.928 | 96.58 |
|
||
| ^1B1g | 2 | 0.7707629 | 20.97353 | 169162.901 | 94.77 |
|
||
| ^1B1g | 3 | 0.9078490 | 24.70383 | 199249.814 | 1.53 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.7395651 | 20.12459 | 162315.773 | 99.19 |
|
||
| ^3B1g | 2 | 0.7637306 | 20.78217 | 167619.498 | 98.69 |
|
||
| ^3B1g | 3 | 0.8721054 | 23.73119 | 191405.000 | 4.73 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.3292320 | 8.95886 | 72258.067 | 97.43 |
|
||
| ^1B1u | 2 | 0.3647609 | 9.92565 | 80055.772 | 97.19 |
|
||
| ^1B1u | 3 | 1.0423929 | 28.36495 | 228778.802 | 0.31 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.2857405 | 7.77539 | 62712.782 | 99.40 |
|
||
| ^3B1u | 2 | 0.3136030 | 8.53357 | 68827.904 | 99.33 |
|
||
| ^3B1u | 3 | 0.9823708 | 26.73167 | 215605.460 | 0.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.3913316 | 10.64867 | 85887.353 | 97.45 |
|
||
| ^1B2g | 2 | 0.4789304 | 13.03236 | 105113.064 | 96.82 |
|
||
| ^1B2g | 3 | 0.9381175 | 25.52747 | 205892.982 | 0.15 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.3645691 | 9.92043 | 80013.670 | 99.30 |
|
||
| ^3B2g | 2 | 0.4708569 | 12.81267 | 103341.151 | 99.10 |
|
||
| ^3B2g | 3 | 0.9150380 | 24.89945 | 200827.637 | 0.14 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.3913316 | 10.64868 | 85887.364 | 97.45 |
|
||
| ^1B3g | 2 | 0.4789303 | 13.03236 | 105113.059 | 96.82 |
|
||
| ^1B3g | 3 | 0.9381172 | 25.52747 | 205892.933 | 0.15 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.3645691 | 9.92043 | 80013.670 | 99.30 |
|
||
| ^3B3g | 2 | 0.4708569 | 12.81267 | 103341.151 | 99.10 |
|
||
| ^3B3g | 3 | 0.9150380 | 24.89945 | 200827.637 | 0.14 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.3292320 | 8.95886 | 72258.073 | 97.43 |
|
||
| ^1Au | 2 | 0.3344530 | 9.10093 | 73403.956 | 97.60 |
|
||
| ^1Au | 3 | 1.0092398 | 27.46281 | 221502.535 | 0.01 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.3136029 | 8.53357 | 68827.869 | 99.33 |
|
||
| ^3Au | 2 | 0.3366917 | 9.16185 | 73895.290 | 99.27 |
|
||
| ^3Au | 3 | 0.9698861 | 26.39194 | 212865.394 | 0.03 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -193.8318780304
|
||
2 ^1Ag -193.7315401492
|
||
3 ^1Ag -193.6947916824
|
||
1 ^3Ag -193.8975201356
|
||
2 ^3Ag -193.8630758302
|
||
3 ^3Ag -193.7066525612
|
||
1 ^1B3u -194.2640973834
|
||
2 ^1B3u -193.6598474513
|
||
3 ^1B3u -193.5625438837
|
||
1 ^3B3u -194.2831439387
|
||
2 ^3B3u -193.7141814467
|
||
3 ^3B3u -193.6831465091
|
||
1 ^1B2u -194.2640973835
|
||
2 ^1B2u -193.6598474513
|
||
3 ^1B2u -193.5625438839
|
||
1 ^3B2u -194.2831438859
|
||
2 ^3B2u -193.7141814396
|
||
3 ^3B2u -193.6645646178
|
||
1 ^1B1g -193.8373500469
|
||
2 ^1B1g -193.8318780144
|
||
3 ^1B1g -193.6947919478
|
||
1 ^3B1g -193.8630758219
|
||
2 ^3B1g -193.8389102744
|
||
3 ^3B1g -193.7305355537
|
||
1 ^1B1u -194.2734089262
|
||
2 ^1B1u -194.2378799683
|
||
3 ^1B1u -193.5602479795
|
||
1 ^3B1u -194.3169004486
|
||
2 ^3B1u -194.2890378991
|
||
3 ^3B1u -193.6202701433
|
||
1 ^1B2g -194.2113093337
|
||
2 ^1B2g -194.1237105439
|
||
3 ^1B2g -193.6645234475
|
||
1 ^3B2g -194.2380718013
|
||
2 ^3B2g -194.1317839758
|
||
3 ^3B2g -193.6876028608
|
||
1 ^1B3g -194.2113092830
|
||
2 ^1B3g -194.1237105708
|
||
3 ^1B3g -193.6645236715
|
||
1 ^3B3g -194.2380718004
|
||
2 ^3B3g -194.1317839753
|
||
3 ^3B3g -193.6876028596
|
||
1 ^1Au -194.2734089014
|
||
2 ^1Au -194.2681878741
|
||
3 ^1Au -193.5934010933
|
||
1 ^3Au -194.2890380592
|
||
2 ^3Au -194.2659491916
|
||
3 ^3Au -193.6327548028
|
||
|
||
|
||
Total SCF energy: -194.1266852920
|
||
Total RSTAR energy: -194.6026409094
|
||
Total CC3 energy: -194.6118786680
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.6970049 | 18.96647 | 152974.899 | 0.13 |
|
||
| ^1Ag | 2 | 0.7219797 | 19.64607 | 158456.230 | 20.15 |
|
||
| ^1Ag | 3 | 0.7747231 | 21.08129 | 170032.066 | 84.68 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.6972847 | 18.97408 | 153036.291 | 87.52 |
|
||
| ^3Ag | 2 | 0.7121463 | 19.37849 | 156298.036 | 21.52 |
|
||
| ^3Ag | 3 | 0.7264470 | 19.76763 | 159436.688 | 68.68 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.3397246 | 9.24438 | 74560.933 | 95.89 |
|
||
| ^1B3u | 2 | 0.7459225 | 20.29758 | 163711.068 | 0.02 |
|
||
| ^1B3u | 3 | 0.8510839 | 23.15917 | 186791.317 | 0.52 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.3215058 | 8.74862 | 70562.359 | 98.81 |
|
||
| ^3B3u | 2 | 0.7093252 | 19.30172 | 155678.875 | 0.02 |
|
||
| ^3B3u | 3 | 0.7398958 | 20.13359 | 162388.366 | 0.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.3397246 | 9.24438 | 74560.933 | 95.89 |
|
||
| ^1B2u | 2 | 0.7459225 | 20.29758 | 163711.068 | 0.02 |
|
||
| ^1B2u | 3 | 0.8510839 | 23.15917 | 186791.317 | 0.52 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.3215058 | 8.74862 | 70562.361 | 98.81 |
|
||
| ^3B2u | 2 | 0.7093241 | 19.30169 | 155678.638 | 0.02 |
|
||
| ^3B2u | 3 | 0.7509246 | 20.43370 | 164808.901 | 0.29 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.7219705 | 19.64582 | 158454.202 | 12.02 |
|
||
| ^1B1g | 2 | 0.7516007 | 20.45210 | 164957.283 | 64.96 |
|
||
| ^1B1g | 3 | 0.7747225 | 21.08127 | 170031.936 | 75.46 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.6865945 | 18.68319 | 150690.077 | 11.19 |
|
||
| ^3B1g | 2 | 0.7121470 | 19.37851 | 156298.196 | 21.52 |
|
||
| ^3B1g | 3 | 0.7291966 | 19.84245 | 160040.150 | 82.41 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.3303933 | 8.99046 | 72512.950 | 96.90 |
|
||
| ^1B1u | 2 | 0.3654065 | 9.94322 | 80197.458 | 96.55 |
|
||
| ^1B1u | 3 | 0.8044702 | 21.89075 | 176560.804 | 0.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.2882555 | 7.84383 | 63264.773 | 99.29 |
|
||
| ^3B1u | 2 | 0.3155929 | 8.58772 | 69264.628 | 99.20 |
|
||
| ^3B1u | 3 | 0.7773032 | 21.15150 | 170598.340 | 0.01 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.3916456 | 10.65722 | 85956.272 | 96.81 |
|
||
| ^1B2g | 2 | 0.4783641 | 13.01695 | 104988.790 | 95.42 |
|
||
| ^1B2g | 3 | 0.7299205 | 19.86215 | 160199.036 | 0.14 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.3655850 | 9.94807 | 80236.635 | 99.14 |
|
||
| ^3B2g | 2 | 0.4712016 | 12.82205 | 103416.796 | 98.65 |
|
||
| ^3B2g | 3 | 0.7116254 | 19.36431 | 156183.718 | 0.72 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.3916456 | 10.65722 | 85956.272 | 96.81 |
|
||
| ^1B3g | 2 | 0.4783641 | 13.01695 | 104988.790 | 95.42 |
|
||
| ^1B3g | 3 | 0.7299205 | 19.86215 | 160199.036 | 0.14 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.3655850 | 9.94807 | 80236.635 | 99.14 |
|
||
| ^3B3g | 2 | 0.4712016 | 12.82205 | 103416.796 | 98.65 |
|
||
| ^3B3g | 3 | 0.7116254 | 19.36431 | 156183.718 | 0.72 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.3303900 | 8.99037 | 72512.215 | 96.90 |
|
||
| ^1Au | 2 | 0.3358408 | 9.13869 | 73708.532 | 97.11 |
|
||
| ^1Au | 3 | 0.7788002 | 21.19223 | 170926.883 | 0.04 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.3155762 | 8.58726 | 69260.964 | 99.20 |
|
||
| ^3Au | 2 | 0.3382227 | 9.20351 | 74231.301 | 99.11 |
|
||
| ^3Au | 3 | 0.7532181 | 20.49611 | 165312.257 | 0.11 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -193.9148737351
|
||
2 ^1Ag -193.8898989567
|
||
3 ^1Ag -193.8371555636
|
||
1 ^3Ag -193.9145940122
|
||
2 ^3Ag -193.8997324120
|
||
3 ^3Ag -193.8854316571
|
||
1 ^1B3u -194.2721540583
|
||
2 ^1B3u -193.8659561505
|
||
3 ^1B3u -193.7607947970
|
||
1 ^3B3u -194.2903729015
|
||
2 ^3B3u -193.9025535165
|
||
3 ^3B3u -193.8719828226
|
||
1 ^1B2u -194.2721540583
|
||
2 ^1B2u -193.8659561505
|
||
3 ^1B2u -193.7607947968
|
||
1 ^3B2u -194.2903728919
|
||
2 ^3B2u -193.9025545971
|
||
3 ^3B2u -193.8609540565
|
||
1 ^1B1g -193.8899081971
|
||
2 ^1B1g -193.8602779760
|
||
3 ^1B1g -193.8371561584
|
||
1 ^3B1g -193.9252841496
|
||
2 ^3B1g -193.8997316818
|
||
3 ^3B1g -193.8826820849
|
||
1 ^1B1u -194.2814853555
|
||
2 ^1B1u -194.2464721600
|
||
3 ^1B1u -193.8074084434
|
||
1 ^3B1u -194.3236231488
|
||
2 ^3B1u -194.2962858000
|
||
3 ^3B1u -193.8345754302
|
||
1 ^1B2g -194.2202330704
|
||
2 ^1B2g -194.1335145383
|
||
3 ^1B2g -193.8819581470
|
||
1 ^3B2g -194.2462936579
|
||
2 ^3B2g -194.1406770681
|
||
3 ^3B2g -193.9002532799
|
||
1 ^1B3g -194.2202330704
|
||
2 ^1B3g -194.1335145383
|
||
3 ^1B3g -193.8819581471
|
||
1 ^3B3g -194.2462936579
|
||
2 ^3B3g -194.1406770681
|
||
3 ^3B3g -193.9002532799
|
||
1 ^1Au -194.2814887048
|
||
2 ^1Au -194.2760378813
|
||
3 ^1Au -193.8330784798
|
||
1 ^3Au -194.2963024952
|
||
2 ^3Au -194.2736559704
|
||
3 ^3Au -193.8586605984
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 11811.001 3060.039
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 12:04:43 2019
|
||
Host name : nazare073.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 3 hours 16 minutes 52 seconds
|
||
Total wall time used in DALTON: 51 minutes 0 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 12:04:43 2019
|
||
Host name : nazare073.cluster
|