16337 lines
665 KiB
Plaintext
16337 lines
665 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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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 Jan 22 20:17:46 2020
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Host name : nazare049.cluster
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* Work memory size : 1280000000 = 9.537 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/F2/QZ-FC
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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||
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Compilation information
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-----------------------
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Who compiled | blondel-a
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Host | jaws.cluster
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System | Linux-3.10.0-862.9.1.el7.x86_64
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||
CMake generator | Unix Makefiles
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||
Processor | x86_64
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||
64-bit integers | ON
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||
MPI | OFF
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||
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/ifort
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||
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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||
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/icc
|
||
C compiler version | icc (ICC) 18.0.3 20180410
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||
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/icpc
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||
C++ compiler version | icpc (ICC) 18.0.3 20180410
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||
Static linking | ON
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||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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||
Git branch | master
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Configuration time | 2018-07-26 15:11:23.544354
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Content of the .dal input file
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||
----------------------------------
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**DALTON INPUT
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||
.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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.DEROVL
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.DERHAM
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**WAVE FUNCTIONS
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||
.CC
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*CC INP
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||
.CC2
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||
.CCSD
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||
.CC3
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||
.FREEZE
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||
2 0
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*CCEXCI
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||
.NCCEXCI
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3 3 3 3 3 3 3 3
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3 3 3 3 3 3 3 3
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||
**END OF DALTON INPUT
|
||
|
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Content of the .mol file
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||
----------------------------
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BASIS
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cc-pVQZ
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N2/Scan
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Dalton Run w/o symmetry
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||
AtomTypes=1 Charge=0 Cartesian
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||
Charge=9.0 Atoms=2
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F 0.0000000 0.0000000000 0.000
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F 0.00000000 0.0000000000 3.200
|
||
|
||
|
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*******************************************************************
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*********** Output from DALTON general input processing ***********
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*******************************************************************
|
||
|
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--------------------------------------------------------------------------------
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Overall default print level: 0
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Print level for DALTON.STAT: 1
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||
|
||
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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****************************************************************************
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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-pVQZ"
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SYMADD: Requested addition of symmetry
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--------------------------------------
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Symmetry test threshold: 5.00E-06
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|
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@ The molecule is centered at center of mass and rotated
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@ so principal axes of inertia are along coordinate axes.
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|
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Symmetry class found: D(oo,h)
|
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|
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Symmetry Independent Centres
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----------------------------
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9 : 0.00000000 0.00000000 1.60000000 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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|
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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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|
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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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||
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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
|
||
|
||
* Character table
|
||
|
||
| 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
|
||
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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||
-----+----------------------------------------
|
||
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-pVQZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
F 2 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
|
||
----------------------------------------------------------------------
|
||
total: 2 18.0000 166 140
|
||
----------------------------------------------------------------------
|
||
Cartesian basis used.
|
||
(Note that d, f, ... atomic GTOs are not all normalized.)
|
||
|
||
Threshold for neglecting AO integrals: 1.00D-12
|
||
|
||
|
||
Cartesian Coordinates (a.u.)
|
||
----------------------------
|
||
|
||
Total number of coordinates: 6
|
||
F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.6000000000
|
||
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.6000000000
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 F z [ 3 - 6 ]/2
|
||
|
||
Symmetry B3u ( 2)
|
||
|
||
2 F x [ 1 + 4 ]/2
|
||
|
||
Symmetry B2u ( 3)
|
||
|
||
3 F y [ 2 + 5 ]/2
|
||
|
||
Symmetry B1u ( 5)
|
||
|
||
4 F z [ 3 + 6 ]/2
|
||
|
||
Symmetry B2g ( 6)
|
||
|
||
5 F x [ 1 - 4 ]/2
|
||
|
||
Symmetry B3g ( 7)
|
||
|
||
6 F y [ 2 - 5 ]/2
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
F _1 F _2
|
||
------ ------
|
||
F _1: 0.000000
|
||
F _2: 1.693367 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr)
|
||
between atoms 2 and 1, "F _2" and "F _1".
|
||
|
||
Min YX interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 27.238885 0.000000 1.000000 0.000000
|
||
IC 27.238885 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 18553.59 MHz ( 0.618881 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 25.312500000000 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8
|
||
|
||
|
||
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 s 9 + 10
|
||
6 F pz 15 - 16
|
||
7 F pz 21 - 22
|
||
8 F pz 27 - 28
|
||
9 F pz 33 - 34
|
||
10 F dxx 35 + 36
|
||
11 F dyy 41 + 42
|
||
12 F dzz 45 + 46
|
||
13 F dxx 47 + 48
|
||
14 F dyy 53 + 54
|
||
15 F dzz 57 + 58
|
||
16 F dxx 59 + 60
|
||
17 F dyy 65 + 66
|
||
18 F dzz 69 + 70
|
||
19 F fxxz 75 - 76
|
||
20 F fyyz 85 - 86
|
||
21 F fzzz 89 - 90
|
||
22 F fxxz 95 - 96
|
||
23 F fyyz 105 - 106
|
||
24 F fzzz 109 - 110
|
||
25 F g500 111 + 112
|
||
26 F g500 117 + 118
|
||
27 F g500 121 + 122
|
||
28 F g500 131 + 132
|
||
29 F g500 135 + 136
|
||
30 F g500 139 + 140
|
||
|
||
|
||
Symmetry B3u( 2)
|
||
|
||
31 F px 11 + 12
|
||
32 F px 17 + 18
|
||
33 F px 23 + 24
|
||
34 F px 29 + 30
|
||
35 F dxz 39 - 40
|
||
36 F dxz 51 - 52
|
||
37 F dxz 63 - 64
|
||
38 F fxxx 71 + 72
|
||
39 F fxyy 77 + 78
|
||
40 F fxzz 81 + 82
|
||
41 F fxxx 91 + 92
|
||
42 F fxyy 97 + 98
|
||
43 F fxzz 101 + 102
|
||
44 F g500 115 - 116
|
||
45 F g500 125 - 126
|
||
46 F g500 129 - 130
|
||
|
||
|
||
Symmetry B2u( 3)
|
||
|
||
47 F py 13 + 14
|
||
48 F py 19 + 20
|
||
49 F py 25 + 26
|
||
50 F py 31 + 32
|
||
51 F dyz 43 - 44
|
||
52 F dyz 55 - 56
|
||
53 F dyz 67 - 68
|
||
54 F fxxy 73 + 74
|
||
55 F fyyy 83 + 84
|
||
56 F fyzz 87 + 88
|
||
57 F fxxy 93 + 94
|
||
58 F fyyy 103 + 104
|
||
59 F fyzz 107 + 108
|
||
60 F g500 119 - 120
|
||
61 F g500 133 - 134
|
||
62 F g500 137 - 138
|
||
|
||
|
||
Symmetry B1g( 4)
|
||
|
||
63 F dxy 37 + 38
|
||
64 F dxy 49 + 50
|
||
65 F dxy 61 + 62
|
||
66 F fxyz 79 - 80
|
||
67 F fxyz 99 - 100
|
||
68 F g500 113 + 114
|
||
69 F g500 123 + 124
|
||
70 F g500 127 + 128
|
||
|
||
|
||
Symmetry B1u( 5)
|
||
|
||
71 F s 1 - 2
|
||
72 F s 3 - 4
|
||
73 F s 5 - 6
|
||
74 F s 7 - 8
|
||
75 F s 9 - 10
|
||
76 F pz 15 + 16
|
||
77 F pz 21 + 22
|
||
78 F pz 27 + 28
|
||
79 F pz 33 + 34
|
||
80 F dxx 35 - 36
|
||
81 F dyy 41 - 42
|
||
82 F dzz 45 - 46
|
||
83 F dxx 47 - 48
|
||
84 F dyy 53 - 54
|
||
85 F dzz 57 - 58
|
||
86 F dxx 59 - 60
|
||
87 F dyy 65 - 66
|
||
88 F dzz 69 - 70
|
||
89 F fxxz 75 + 76
|
||
90 F fyyz 85 + 86
|
||
91 F fzzz 89 + 90
|
||
92 F fxxz 95 + 96
|
||
93 F fyyz 105 + 106
|
||
94 F fzzz 109 + 110
|
||
95 F g500 111 - 112
|
||
96 F g500 117 - 118
|
||
97 F g500 121 - 122
|
||
98 F g500 131 - 132
|
||
99 F g500 135 - 136
|
||
100 F g500 139 - 140
|
||
|
||
|
||
Symmetry B2g( 6)
|
||
|
||
101 F px 11 - 12
|
||
102 F px 17 - 18
|
||
103 F px 23 - 24
|
||
104 F px 29 - 30
|
||
105 F dxz 39 + 40
|
||
106 F dxz 51 + 52
|
||
107 F dxz 63 + 64
|
||
108 F fxxx 71 - 72
|
||
109 F fxyy 77 - 78
|
||
110 F fxzz 81 - 82
|
||
111 F fxxx 91 - 92
|
||
112 F fxyy 97 - 98
|
||
113 F fxzz 101 - 102
|
||
114 F g500 115 + 116
|
||
115 F g500 125 + 126
|
||
116 F g500 129 + 130
|
||
|
||
|
||
Symmetry B3g( 7)
|
||
|
||
117 F py 13 - 14
|
||
118 F py 19 - 20
|
||
119 F py 25 - 26
|
||
120 F py 31 - 32
|
||
121 F dyz 43 + 44
|
||
122 F dyz 55 + 56
|
||
123 F dyz 67 + 68
|
||
124 F fxxy 73 - 74
|
||
125 F fyyy 83 - 84
|
||
126 F fyzz 87 - 88
|
||
127 F fxxy 93 - 94
|
||
128 F fyyy 103 - 104
|
||
129 F fyzz 107 - 108
|
||
130 F g500 119 + 120
|
||
131 F g500 133 + 134
|
||
132 F g500 137 + 138
|
||
|
||
|
||
Symmetry Au ( 8)
|
||
|
||
133 F dxy 37 - 38
|
||
134 F dxy 49 - 50
|
||
135 F dxy 61 - 62
|
||
136 F fxyz 79 + 80
|
||
137 F fxyz 99 + 100
|
||
138 F g500 113 - 114
|
||
139 F g500 123 - 124
|
||
140 F g500 127 - 128
|
||
|
||
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: 6230657 ( 12.8% )
|
||
HERMIT - Megabytes written: 71.348
|
||
|
||
Time used in TWOINT is 2.45 seconds
|
||
Total CPU time used in HERMIT: 2.64 seconds
|
||
Total wall time used in HERMIT: 0.68 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
|
||
-26.384124 -1.680070 -0.797396
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.771939
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.771939
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-26.382901 -1.506602 -0.619306
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.688061
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.688061
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 20:17:47 2020
|
||
Host name : nazare049.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 140 | 30 16 16 8 30 16 16 8
|
||
@ Number of basis functions 140 | 30 16 16 8 30 16 16 8
|
||
|
||
** 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 )
|
||
CPU time used in FORMSUP is 0.21 seconds
|
||
WALL time used in FORMSUP is 0.21 seconds
|
||
@ 1 -198.636036357 1.70D+00 -1.99D+02 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.002328
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -198.700858946 2.91D-01 -6.48D-02 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.002090
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -198.703992016 5.52D-02 -3.13D-03 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.002530
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -198.704265704 1.87D-02 -2.74D-04 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.002212
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -198.704284702 4.08D-03 -1.90D-05 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.002324
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -198.704285494 8.74D-04 -7.92D-07 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.002283
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -198.704285539 9.54D-05 -4.51D-08 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.002290
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -198.704285539 8.05D-06 -4.12D-10 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.002290
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -198.704285539 8.98D-07 -5.26D-12 3 1 1 0 2 1 1 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -198.704285539296 8.98D-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 -26.44598211 -1.67301235 -0.65970494 0.44980655 0.67633144
|
||
1.49157973 1.65038934 1.99324909 2.15209895 4.01035428
|
||
4.30563562 5.06627582 5.19011363 5.20050849 5.97026036
|
||
10.93909368 11.83004739 11.83233113 11.91763211 14.12722304
|
||
14.87884187 14.90476911 15.03114157
|
||
|
||
2 B3u -0.77325343 0.54352034 1.36355119 2.07056687 4.14913127
|
||
4.47506356 5.12539867 5.24269883 11.76016542 11.87722873
|
||
14.29395971 14.85796429 14.93897781 15.14546190 31.13528909
|
||
33.78368889
|
||
|
||
3 B2u -0.77325343 0.54352034 1.36355119 2.07056687 4.14913127
|
||
4.47506356 5.12539867 5.24269883 11.76016542 11.87722873
|
||
14.29395971 14.85796429 14.93897781 15.14546190 31.13528909
|
||
33.78368889
|
||
|
||
4 B1g 1.49157973 4.30563562 5.20050849 11.83004739 11.91763211
|
||
14.87884187 15.03114157 31.20942141
|
||
|
||
5 B1u -26.44584231 -1.55241939 -0.06857796 0.51672128 0.86762543
|
||
1.65880859 2.01810652 2.29193910 3.02647848 4.63116105
|
||
5.09949556 5.21447213 5.31453404 5.49916093 6.90432994
|
||
11.26267646 11.88098547 11.91793488 12.20108361 14.49532471
|
||
14.83755711 14.90449268
|
||
|
||
6 B2g -0.70603441 0.65417560 1.99541711 2.23086866 4.51389869
|
||
4.86775708 5.22889335 5.78176544 11.88347077 11.98073123
|
||
14.31653559 14.87210965 15.16545020 15.64367761 31.51413637
|
||
34.07455865
|
||
|
||
7 B3g -0.70603441 0.65417560 1.99541711 2.23086866 4.51389869
|
||
4.86775708 5.22889335 5.78176544 11.88347077 11.98073123
|
||
14.31653559 14.87210965 15.16545020 15.64367761 31.51413637
|
||
34.07455865
|
||
|
||
8 Au 1.65880859 4.63116105 5.31453404 11.88098547 11.91793488
|
||
14.90449268 15.22055885 31.32610392
|
||
|
||
E(LUMO) : -0.06857796 au (symmetry 5)
|
||
- E(HOMO) : -0.65970494 au (symmetry 1)
|
||
------------------------------------------
|
||
gap : 0.59112698 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.582 0.300
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -198.704285539296
|
||
@ Nuclear repulsion: 25.312500000000
|
||
@ Electronic energy: -224.016785539296
|
||
|
||
@ Final gradient norm: 0.000000897874
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 20:17:47 2020
|
||
Host name : nazare049.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 22Jan20 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 0.7082 -0.0046 0.0012 0.0872 -0.0201 0.0000 0.0693
|
||
2 F :s 0.0038 0.6716 0.1080 0.0488 -0.0237 0.0000 0.5350
|
||
3 F :s -0.0002 0.0050 -0.0002 -0.8725 0.2441 0.0000 -0.5973
|
||
4 F :s -0.0013 0.0005 0.0027 0.0576 -0.0500 -0.0000 0.7385
|
||
5 F :s -0.0017 -0.0168 0.0436 3.1367 -0.5267 -0.0000 0.7914
|
||
6 F :pz -0.0033 -0.0373 0.6251 -0.0555 -0.2884 0.0000 -0.3222
|
||
7 F :pz 0.0017 0.0027 -0.0128 0.1034 0.6194 -0.0000 0.0224
|
||
8 F :pz 0.0021 -0.0096 0.0365 -0.4784 -2.9200 0.0000 -0.1269
|
||
9 F :pz 0.0007 0.0047 0.0160 0.2959 1.2838 -0.0000 0.2854
|
||
10 F :dxx -0.0006 0.0016 0.0007 -0.0321 0.0076 -0.0033 -0.0181
|
||
11 F :dyy -0.0006 0.0016 0.0007 -0.0321 0.0076 0.0033 -0.0181
|
||
12 F :dzz -0.0001 0.0010 -0.0009 -0.0318 0.0079 -0.0000 -0.0272
|
||
13 F :dxx 0.0014 -0.0018 0.0006 -0.0587 0.0120 -0.0290 -0.0265
|
||
14 F :dyy 0.0014 -0.0018 0.0006 -0.0587 0.0120 0.0290 -0.0265
|
||
15 F :dzz -0.0008 0.0012 -0.0028 -0.0638 0.0309 0.0000 -0.0724
|
||
16 F :dxx 0.0001 0.0017 0.0006 -0.5705 0.1386 -0.3641 -0.1669
|
||
17 F :dyy 0.0001 0.0017 0.0006 -0.5705 0.1386 0.3641 -0.1669
|
||
18 F :dzz 0.0001 0.0056 -0.0172 -0.5814 0.1907 -0.0000 -0.6474
|
||
19 F :fxxz -0.0001 -0.0002 0.0002 0.0022 0.0152 -0.0011 -0.0023
|
||
20 F :fyyz -0.0001 -0.0002 0.0002 0.0022 0.0152 0.0011 -0.0023
|
||
21 F :fzzz -0.0001 -0.0001 0.0008 0.0030 0.0119 -0.0000 0.0022
|
||
22 F :fxxz -0.0001 0.0012 -0.0037 0.0535 0.2903 0.0081 0.0264
|
||
23 F :fyyz -0.0001 0.0012 -0.0037 0.0535 0.2903 -0.0081 0.0264
|
||
24 F :fzzz -0.0001 -0.0003 -0.0001 0.0491 0.3050 -0.0000 0.0028
|
||
25 F :g500 -0.0002 0.0003 0.0001 -0.0107 0.0033 0.0079 -0.0095
|
||
26 F :g500 -0.0003 0.0007 0.0001 -0.0215 0.0067 0.0000 -0.0191
|
||
27 F :g500 -0.0001 0.0004 0.0000 -0.0213 0.0059 0.0071 -0.0131
|
||
28 F :g500 -0.0002 0.0003 0.0001 -0.0107 0.0033 -0.0079 -0.0095
|
||
29 F :g500 -0.0001 0.0004 0.0000 -0.0213 0.0059 -0.0071 -0.0131
|
||
30 F :g500 0.0000 0.0002 -0.0002 -0.0100 0.0009 -0.0000 -0.0028
|
||
|
||
Orbital 8 9 10 11 12 13
|
||
1 F :s -0.2241 0.0044 0.1307 0.0000 0.3796 0.0854
|
||
2 F :s -1.2899 -0.0037 0.3581 0.0000 0.8112 0.1907
|
||
3 F :s 2.2427 0.0644 -1.5447 -0.0000 -5.2130 -1.4114
|
||
4 F :s -2.3611 -0.0110 2.3701 0.0000 8.4310 2.2722
|
||
5 F :s -3.5286 -0.0287 0.9377 0.0000 2.7256 0.7248
|
||
6 F :pz -0.0879 0.7296 0.0574 0.0000 -0.2269 0.4410
|
||
7 F :pz -0.0147 1.7144 -0.5089 -0.0000 0.4382 -1.2197
|
||
8 F :pz 0.0152 -7.3701 3.2393 -0.0000 -2.4070 6.2856
|
||
9 F :pz 0.1353 0.9070 -0.3793 -0.0000 0.2580 -0.7031
|
||
10 F :dxx 0.0753 0.0007 -0.0585 -0.0045 -0.1581 -0.0167
|
||
11 F :dyy 0.0753 0.0007 -0.0585 0.0045 -0.1581 -0.0167
|
||
12 F :dzz 0.0707 -0.0038 -0.0405 -0.0000 -0.1658 -0.0797
|
||
13 F :dxx 0.1679 0.0049 -0.0996 -0.0045 -0.3819 -0.0895
|
||
14 F :dyy 0.1679 0.0049 -0.0996 0.0045 -0.3819 -0.0895
|
||
15 F :dzz 0.1502 0.0132 -0.1337 -0.0000 -0.4077 -0.1586
|
||
16 F :dxx 1.3404 0.1215 -0.4190 -0.0042 -1.3778 -0.4755
|
||
17 F :dyy 1.3404 0.1215 -0.4190 0.0042 -1.3778 -0.4755
|
||
18 F :dzz 1.0381 -0.1373 -0.4924 -0.0000 -1.3252 -0.1875
|
||
19 F :fxxz -0.0001 0.0330 -0.0573 0.0351 0.0282 -0.0529
|
||
20 F :fyyz -0.0001 0.0330 -0.0573 -0.0351 0.0282 -0.0529
|
||
21 F :fzzz -0.0012 0.0301 -0.0184 0.0000 0.0245 -0.0604
|
||
22 F :fxxz -0.0098 0.7786 -0.2032 -0.3629 0.3301 -0.9888
|
||
23 F :fyyz -0.0098 0.7786 -0.2032 0.3629 0.3301 -0.9888
|
||
24 F :fzzz -0.0002 0.8074 -0.6125 0.0000 0.3779 -0.8712
|
||
25 F :g500 0.0248 -0.0004 -0.0249 -0.0033 -0.0562 -0.0014
|
||
26 F :g500 0.0495 -0.0009 -0.0498 -0.0000 -0.1124 -0.0027
|
||
27 F :g500 0.0545 0.0037 -0.0379 -0.0009 -0.1182 -0.0465
|
||
28 F :g500 0.0248 -0.0004 -0.0249 0.0033 -0.0562 -0.0014
|
||
29 F :g500 0.0545 0.0037 -0.0379 0.0009 -0.1182 -0.0465
|
||
30 F :g500 0.0276 0.0001 -0.0033 -0.0000 -0.0597 -0.0378
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :px 0.6997 -0.3502 -0.1044 -0.7005 -0.0613 -0.0000 0.5687
|
||
2 F :px -0.0050 0.4903 -0.1789 -1.6187 -0.1724 0.0000 -1.2462
|
||
3 F :px -0.0017 -2.3310 0.7759 7.0029 0.7963 0.0000 6.7878
|
||
4 F :px -0.0119 1.1099 -0.1536 -0.6905 -0.0893 -0.0000 -0.6692
|
||
5 F :dxz -0.0007 -0.0002 -0.0070 0.0008 -0.0108 -0.0000 -0.0451
|
||
6 F :dxz -0.0020 -0.0012 -0.0522 0.0134 0.0151 0.0000 -0.0069
|
||
7 F :dxz -0.0063 0.0150 -0.6569 0.1145 -0.0762 0.0000 0.1536
|
||
8 F :fxxx 0.0001 0.0121 -0.0033 -0.0315 -0.0151 0.0138 -0.0719
|
||
9 F :fxyy 0.0001 0.0121 -0.0033 -0.0315 -0.0151 -0.0414 -0.0719
|
||
10 F :fxzz 0.0007 0.0116 -0.0036 -0.0334 0.0400 -0.0000 -0.0687
|
||
11 F :fxxx -0.0008 0.2431 -0.0837 -0.7600 0.0262 -0.1506 -1.0107
|
||
12 F :fxyy -0.0008 0.2431 -0.0837 -0.7600 0.0262 0.4517 -1.0107
|
||
13 F :fxzz 0.0024 0.2422 -0.0730 -0.7470 -0.5337 -0.0000 -1.0231
|
||
14 F :g500 0.0001 -0.0002 0.0131 -0.0032 -0.0060 0.0004 -0.0294
|
||
15 F :g500 0.0001 -0.0002 0.0131 -0.0032 -0.0060 -0.0011 -0.0294
|
||
16 F :g500 -0.0001 -0.0006 0.0123 -0.0025 0.0005 -0.0000 -0.0280
|
||
|
||
Orbital 8 9 10 11
|
||
1 F :px -0.1920 0.0798 0.0000 5.3349
|
||
2 F :px 0.3583 -0.0170 -0.0000 -2.5371
|
||
3 F :px -1.9315 -0.2723 -0.0000 -5.8876
|
||
4 F :px 0.2239 0.0117 -0.0000 -1.0782
|
||
5 F :dxz -0.1415 0.0211 0.0000 0.0073
|
||
6 F :dxz -0.0497 -0.1407 -0.0000 -0.1987
|
||
7 F :dxz 0.4267 0.0202 -0.0000 -0.0091
|
||
8 F :fxxx 0.0217 0.0097 0.0002 0.0539
|
||
9 F :fxyy 0.0217 0.0097 -0.0007 0.0539
|
||
10 F :fxzz 0.0169 -0.0101 0.0000 0.0175
|
||
11 F :fxxx 0.2844 0.0330 -0.0006 0.5698
|
||
12 F :fxyy 0.2844 0.0330 0.0018 0.5698
|
||
13 F :fxzz 0.3329 0.0199 0.0000 0.5893
|
||
14 F :g500 -0.0896 0.1784 -0.1443 0.0232
|
||
15 F :g500 -0.0896 0.1784 0.4330 0.0232
|
||
16 F :g500 -0.0921 -0.2024 0.0000 0.0266
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :py 0.6997 -0.3502 -0.1044 -0.7005 -0.0613 -0.0000 0.5687
|
||
2 F :py -0.0050 0.4903 -0.1789 -1.6187 -0.1724 0.0000 -1.2462
|
||
3 F :py -0.0017 -2.3310 0.7759 7.0029 0.7963 0.0000 6.7878
|
||
4 F :py -0.0119 1.1099 -0.1536 -0.6905 -0.0893 -0.0000 -0.6692
|
||
5 F :dyz -0.0007 -0.0002 -0.0070 0.0008 -0.0108 -0.0000 -0.0451
|
||
6 F :dyz -0.0020 -0.0012 -0.0522 0.0134 0.0151 0.0000 -0.0069
|
||
7 F :dyz -0.0063 0.0150 -0.6569 0.1145 -0.0762 -0.0000 0.1536
|
||
8 F :fxxy 0.0001 0.0121 -0.0033 -0.0315 -0.0151 -0.0414 -0.0719
|
||
9 F :fyyy 0.0001 0.0121 -0.0033 -0.0315 -0.0151 0.0138 -0.0719
|
||
10 F :fyzz 0.0007 0.0116 -0.0036 -0.0334 0.0400 -0.0000 -0.0687
|
||
11 F :fxxy -0.0008 0.2431 -0.0837 -0.7600 0.0262 0.4517 -1.0107
|
||
12 F :fyyy -0.0008 0.2431 -0.0837 -0.7600 0.0262 -0.1506 -1.0107
|
||
13 F :fyzz 0.0024 0.2422 -0.0730 -0.7470 -0.5337 -0.0000 -1.0231
|
||
14 F :g500 0.0001 -0.0002 0.0131 -0.0032 -0.0060 -0.0011 -0.0294
|
||
15 F :g500 0.0001 -0.0002 0.0131 -0.0032 -0.0060 0.0004 -0.0294
|
||
16 F :g500 -0.0001 -0.0006 0.0123 -0.0025 0.0005 -0.0000 -0.0280
|
||
|
||
Orbital 8 9 10 11
|
||
1 F :py -0.1920 0.0798 0.0000 5.3349
|
||
2 F :py 0.3583 -0.0170 -0.0000 -2.5371
|
||
3 F :py -1.9315 -0.2723 -0.0000 -5.8876
|
||
4 F :py 0.2239 0.0117 -0.0000 -1.0782
|
||
5 F :dyz -0.1415 0.0211 0.0000 0.0073
|
||
6 F :dyz -0.0497 -0.1407 -0.0000 -0.1987
|
||
7 F :dyz 0.4267 0.0202 -0.0000 -0.0091
|
||
8 F :fxxy 0.0217 0.0097 -0.0007 0.0539
|
||
9 F :fyyy 0.0217 0.0097 0.0002 0.0539
|
||
10 F :fyzz 0.0169 -0.0101 0.0000 0.0175
|
||
11 F :fxxy 0.2844 0.0330 0.0018 0.5698
|
||
12 F :fyyy 0.2844 0.0330 -0.0006 0.5698
|
||
13 F :fyzz 0.3329 0.0199 0.0000 0.5893
|
||
14 F :g500 -0.0896 0.1784 0.4330 0.0232
|
||
15 F :g500 -0.0896 0.1784 -0.1443 0.0232
|
||
16 F :g500 -0.0921 -0.2024 0.0000 0.0266
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :dxy 0.0066 -0.0090 -0.1486 0.0013 -0.0000 -0.1799 0.0325
|
||
2 F :dxy 0.0580 -0.0091 -0.0400 0.0174 0.0000 3.9817 -0.5518
|
||
3 F :dxy 0.7282 -0.0084 0.4811 -0.0100 0.0000 0.1073 -0.0300
|
||
4 F :fxyz 0.0022 0.0701 -0.0031 0.0081 0.0000 0.1029 0.8057
|
||
5 F :fxyz -0.0163 -0.7258 0.0665 0.0082 -0.0000 -0.0371 -0.3368
|
||
6 F :g500 -0.0158 -0.0066 -0.0965 -0.0788 -0.2041 -0.5032 0.0717
|
||
7 F :g500 -0.0158 -0.0066 -0.0965 -0.0788 0.2041 -0.5032 0.0717
|
||
8 F :g500 -0.0142 -0.0019 -0.0973 0.4609 -0.0000 -0.5087 0.0643
|
||
|
||
Orbital 8
|
||
1 F :dxy -3.7863
|
||
2 F :dxy 15.3330
|
||
3 F :dxy -0.4371
|
||
6 F :g500 -1.6359
|
||
7 F :g500 -1.6359
|
||
8 F :g500 -1.6343
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :s 0.7082 -0.0043 0.0017 0.0509 0.0808 0.0000 0.1437
|
||
2 F :s 0.0038 0.7054 -0.1335 0.0239 0.1232 0.0000 0.8606
|
||
3 F :s -0.0001 0.0105 -0.0189 -0.5078 -0.9451 0.0000 -1.4215
|
||
4 F :s -0.0014 -0.0031 0.0148 0.1343 -0.7442 -0.0000 1.7931
|
||
5 F :s -0.0016 -0.0054 -0.0839 1.4161 6.1866 0.0000 1.5238
|
||
6 F :pz -0.0032 0.0548 0.7026 -0.3209 0.1523 0.0000 0.4947
|
||
7 F :pz 0.0017 -0.0006 0.0285 0.4015 -0.4476 -0.0000 1.0637
|
||
8 F :pz 0.0018 -0.0052 -0.1382 -1.8856 1.9282 0.0000 -4.6345
|
||
9 F :pz 0.0007 -0.0056 0.2258 1.2141 -2.2709 -0.0000 0.8248
|
||
10 F :dxx -0.0006 0.0021 -0.0013 -0.0192 -0.0285 -0.0033 -0.0473
|
||
11 F :dyy -0.0006 0.0021 -0.0013 -0.0192 -0.0285 0.0033 -0.0473
|
||
12 F :dzz -0.0001 0.0007 -0.0003 -0.0177 -0.0340 0.0000 -0.0451
|
||
13 F :dxx 0.0014 -0.0012 -0.0013 -0.0328 -0.0691 -0.0343 -0.0884
|
||
14 F :dyy 0.0014 -0.0012 -0.0013 -0.0328 -0.0691 0.0343 -0.0884
|
||
15 F :dzz -0.0008 0.0007 -0.0014 -0.0403 -0.0630 0.0000 -0.1341
|
||
16 F :dxx 0.0001 0.0043 -0.0084 -0.3003 -0.7995 -0.3803 -0.6372
|
||
17 F :dyy 0.0001 0.0043 -0.0084 -0.3003 -0.7995 0.3803 -0.6372
|
||
18 F :dzz 0.0002 0.0008 -0.0011 -0.3417 -0.7728 0.0000 -0.9667
|
||
19 F :fxxz -0.0001 -0.0000 0.0010 0.0095 -0.0066 0.0011 0.0214
|
||
20 F :fyyz -0.0001 -0.0000 0.0010 0.0095 -0.0066 -0.0011 0.0214
|
||
21 F :fzzz -0.0001 0.0001 0.0016 0.0091 -0.0072 -0.0000 0.0225
|
||
22 F :fxxz -0.0001 0.0002 0.0162 0.1949 -0.1974 -0.0069 0.5045
|
||
23 F :fyyz -0.0001 0.0002 0.0162 0.1949 -0.1974 0.0069 0.5045
|
||
24 F :fzzz -0.0001 0.0006 0.0165 0.1935 -0.1909 -0.0000 0.4961
|
||
25 F :g500 -0.0002 0.0004 -0.0004 -0.0068 -0.0095 0.0078 -0.0193
|
||
26 F :g500 -0.0003 0.0009 -0.0007 -0.0136 -0.0189 0.0000 -0.0387
|
||
27 F :g500 -0.0001 0.0006 -0.0004 -0.0119 -0.0206 0.0078 -0.0299
|
||
28 F :g500 -0.0002 0.0004 -0.0004 -0.0068 -0.0095 -0.0078 -0.0193
|
||
29 F :g500 -0.0001 0.0006 -0.0004 -0.0119 -0.0206 -0.0078 -0.0299
|
||
30 F :g500 0.0000 0.0001 0.0001 -0.0047 -0.0129 -0.0000 -0.0103
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 F :s 0.1803 -0.0680 -0.0000 -0.2938 -0.0260
|
||
2 F :s 1.0217 -0.4193 0.0000 -0.5840 -0.2144
|
||
3 F :s -1.9975 0.9334 0.0000 4.2331 -0.1553
|
||
4 F :s 0.8388 -1.5029 -0.0000 -6.8304 0.6417
|
||
5 F :s 6.9332 -0.4808 -0.0000 -2.3269 -0.7279
|
||
6 F :pz -0.1580 0.3079 -0.0000 0.2771 0.6223
|
||
7 F :pz -0.6860 2.0544 0.0000 -0.6887 -1.0182
|
||
8 F :pz 2.7958 -7.9249 -0.0000 3.9476 4.3901
|
||
9 F :pz -1.8335 0.1934 0.0000 -0.4021 -0.1467
|
||
10 F :dxx -0.0600 0.0251 -0.0099 0.1427 -0.0286
|
||
11 F :dyy -0.0600 0.0251 0.0099 0.1427 -0.0286
|
||
12 F :dzz -0.0613 0.0174 0.0000 0.0937 0.0727
|
||
13 F :dxx -0.1758 0.0416 -0.0053 0.3122 -0.0028
|
||
14 F :dyy -0.1758 0.0416 0.0053 0.3122 -0.0028
|
||
15 F :dzz -0.0826 0.1289 -0.0000 0.3349 -0.0505
|
||
16 F :dxx -1.5854 0.2071 0.0179 1.0717 0.1816
|
||
17 F :dyy -1.5854 0.2071 -0.0179 1.0717 0.1816
|
||
18 F :dzz -0.9879 1.1913 0.0000 1.2156 -0.2689
|
||
19 F :fxxz -0.0079 0.0240 -0.0309 -0.0412 -0.0392
|
||
20 F :fyyz -0.0079 0.0240 0.0309 -0.0412 -0.0392
|
||
21 F :fzzz -0.0110 0.0236 0.0000 -0.0449 -0.0305
|
||
22 F :fxxz -0.3021 0.8226 0.3690 -0.6279 -0.5438
|
||
23 F :fyyz -0.3021 0.8226 -0.3690 -0.6279 -0.5438
|
||
24 F :fzzz -0.2794 0.8685 0.0000 -0.5558 -0.7289
|
||
25 F :g500 -0.0174 0.0157 -0.0070 0.0562 -0.0200
|
||
26 F :g500 -0.0347 0.0314 -0.0000 0.1124 -0.0400
|
||
27 F :g500 -0.0465 0.0061 -0.0056 0.0801 0.0306
|
||
28 F :g500 -0.0174 0.0157 0.0070 0.0562 -0.0200
|
||
29 F :g500 -0.0465 0.0061 0.0056 0.0801 0.0306
|
||
30 F :g500 -0.0310 -0.0032 0.0000 0.0247 0.0408
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :px 0.7368 -0.3085 -0.1238 -0.6737 -0.0000 0.2555 0.5761
|
||
2 F :px -0.0028 0.5663 -0.4492 -1.7338 0.0000 -0.3631 -1.4513
|
||
3 F :px -0.0073 -2.6304 1.9415 7.3449 0.0000 2.0845 7.3618
|
||
4 F :px -0.0007 1.5268 -0.5830 -0.8930 -0.0000 -0.2375 -0.8861
|
||
5 F :dxz -0.0001 0.0017 0.0047 0.0001 0.0000 0.0766 -0.0488
|
||
6 F :dxz -0.0006 0.0034 0.0897 -0.0198 -0.0000 -0.0007 -0.0089
|
||
7 F :dxz 0.0020 0.0062 0.8599 -0.1862 0.0000 -0.1684 0.1234
|
||
8 F :fxxx 0.0001 0.0126 -0.0072 -0.0312 0.0136 -0.0311 -0.0667
|
||
9 F :fxyy 0.0001 0.0126 -0.0072 -0.0312 -0.0407 -0.0311 -0.0667
|
||
10 F :fxzz 0.0008 0.0118 -0.0114 -0.0301 -0.0000 0.0022 -0.0774
|
||
11 F :fxxx 0.0002 0.2715 -0.2107 -0.7870 -0.1509 -0.2363 -1.0996
|
||
12 F :fxyy 0.0002 0.2715 -0.2107 -0.7870 0.4528 -0.2363 -1.0996
|
||
13 F :fxzz 0.0011 0.2732 -0.1774 -0.8086 0.0000 -0.6969 -0.9421
|
||
14 F :g500 0.0000 0.0001 -0.0171 0.0047 0.0000 0.0520 -0.0299
|
||
15 F :g500 0.0000 0.0001 -0.0171 0.0047 -0.0001 0.0520 -0.0299
|
||
16 F :g500 0.0001 0.0005 -0.0169 0.0041 0.0000 0.0466 -0.0296
|
||
|
||
Orbital 8 9 10 11
|
||
1 F :px -0.0561 -0.0000 0.0037 5.2978
|
||
2 F :px 0.3119 0.0000 0.0721 -2.4438
|
||
3 F :px -1.4373 0.0000 -0.3692 -6.0514
|
||
4 F :px -0.0435 0.0000 0.0275 -1.0115
|
||
5 F :dxz -0.1447 0.0000 0.0080 -0.0119
|
||
6 F :dxz 0.0095 -0.0000 -0.2018 0.1760
|
||
7 F :dxz 0.7458 -0.0000 0.0720 0.0134
|
||
8 F :fxxx 0.0071 0.0009 0.0136 0.0481
|
||
9 F :fxyy 0.0071 -0.0027 0.0136 0.0481
|
||
10 F :fxzz 0.0275 0.0000 -0.0349 0.0200
|
||
11 F :fxxx 0.2803 -0.0003 0.0504 0.5919
|
||
12 F :fxyy 0.2803 0.0009 0.0504 0.5919
|
||
13 F :fxzz -0.1221 -0.0000 0.0280 0.5944
|
||
14 F :g500 -0.0861 -0.1443 -0.1442 -0.0225
|
||
15 F :g500 -0.0861 0.4330 -0.1442 -0.0225
|
||
16 F :g500 -0.1007 -0.0000 0.2369 -0.0208
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :py 0.7368 -0.3085 -0.1238 -0.6737 -0.0000 0.2555 0.5761
|
||
2 F :py -0.0028 0.5663 -0.4492 -1.7338 0.0000 -0.3631 -1.4513
|
||
3 F :py -0.0073 -2.6304 1.9415 7.3449 0.0000 2.0845 7.3618
|
||
4 F :py -0.0007 1.5268 -0.5830 -0.8930 -0.0000 -0.2375 -0.8861
|
||
5 F :dyz -0.0001 0.0017 0.0047 0.0001 0.0000 0.0766 -0.0488
|
||
6 F :dyz -0.0006 0.0034 0.0897 -0.0198 -0.0000 -0.0007 -0.0089
|
||
7 F :dyz 0.0020 0.0062 0.8599 -0.1862 0.0000 -0.1684 0.1234
|
||
8 F :fxxy 0.0001 0.0126 -0.0072 -0.0312 -0.0407 -0.0311 -0.0667
|
||
9 F :fyyy 0.0001 0.0126 -0.0072 -0.0312 0.0136 -0.0311 -0.0667
|
||
10 F :fyzz 0.0008 0.0118 -0.0114 -0.0301 -0.0000 0.0022 -0.0774
|
||
11 F :fxxy 0.0002 0.2715 -0.2107 -0.7870 0.4528 -0.2363 -1.0996
|
||
12 F :fyyy 0.0002 0.2715 -0.2107 -0.7870 -0.1509 -0.2363 -1.0996
|
||
13 F :fyzz 0.0011 0.2732 -0.1774 -0.8086 -0.0000 -0.6969 -0.9421
|
||
14 F :g500 0.0000 0.0001 -0.0171 0.0047 -0.0001 0.0520 -0.0299
|
||
15 F :g500 0.0000 0.0001 -0.0171 0.0047 0.0000 0.0520 -0.0299
|
||
16 F :g500 0.0001 0.0005 -0.0169 0.0041 0.0000 0.0466 -0.0296
|
||
|
||
Orbital 8 9 10 11
|
||
1 F :py -0.0561 0.0000 0.0037 5.2978
|
||
2 F :py 0.3119 -0.0000 0.0721 -2.4438
|
||
3 F :py -1.4373 -0.0000 -0.3692 -6.0514
|
||
4 F :py -0.0435 0.0000 0.0275 -1.0115
|
||
5 F :dyz -0.1447 0.0000 0.0080 -0.0119
|
||
6 F :dyz 0.0095 -0.0000 -0.2018 0.1760
|
||
7 F :dyz 0.7458 -0.0000 0.0720 0.0134
|
||
8 F :fxxy 0.0071 -0.0027 0.0136 0.0481
|
||
9 F :fyyy 0.0071 0.0009 0.0136 0.0481
|
||
10 F :fyzz 0.0275 0.0000 -0.0349 0.0200
|
||
11 F :fxxy 0.2803 0.0009 0.0504 0.5919
|
||
12 F :fyyy 0.2803 -0.0003 0.0504 0.5919
|
||
13 F :fyzz -0.1221 -0.0000 0.0280 0.5944
|
||
14 F :g500 -0.0861 0.4330 -0.1442 -0.0225
|
||
15 F :g500 -0.0861 -0.1443 -0.1442 -0.0225
|
||
16 F :g500 -0.1007 0.0000 0.2369 -0.0208
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :dxy 0.0065 -0.0199 -0.1542 -0.0049 -0.0000 -0.1872 0.0468
|
||
2 F :dxy 0.0685 -0.0107 -0.0257 -0.0230 0.0000 3.9791 -0.8017
|
||
3 F :dxy 0.7606 0.0358 0.5395 0.0142 0.0000 0.1231 -0.0437
|
||
4 F :fxyz -0.0023 -0.0618 0.0089 -0.0171 -0.0000 -0.1515 -0.8058
|
||
5 F :fxyz 0.0138 0.7381 -0.1268 -0.0036 0.0000 0.0607 0.3664
|
||
6 F :g500 -0.0156 -0.0141 -0.0983 -0.0756 -0.2041 -0.5049 0.1045
|
||
7 F :g500 -0.0156 -0.0141 -0.0983 -0.0756 0.2041 -0.5049 0.1045
|
||
8 F :g500 -0.0155 -0.0112 -0.1037 0.4646 -0.0000 -0.5009 0.0893
|
||
|
||
Orbital 8
|
||
1 F :dxy -3.7909
|
||
2 F :dxy 15.3418
|
||
3 F :dxy -0.4641
|
||
5 F :fxyz 0.0105
|
||
6 F :g500 -1.6345
|
||
7 F :g500 -1.6345
|
||
8 F :g500 -1.6368
|
||
|
||
Total CPU time used in SIRIUS : 0.63 seconds
|
||
Total wall time used in SIRIUS : 0.31 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 20:17:47 2020
|
||
Host name : nazare049.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
I am freezing!
|
||
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.4460
|
||
Freezing HF-orbital 71 of symmetry 5 and with orbital energy -26.4458
|
||
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 : 142
|
||
Number of t2 amplitudes : 54733
|
||
Total number of amplitudes in ccsd : 54875
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -199.3119087900005297
|
||
Iter. 1: Coupled cluster CC2 energy : -199.3118824785618699
|
||
Iter. 2: Coupled cluster CC2 energy : -199.3237258588940222
|
||
Iter. 3: Coupled cluster CC2 energy : -199.3272601124954519
|
||
Iter. 4: Coupled cluster CC2 energy : -199.3271956619207970
|
||
Iter. 5: Coupled cluster CC2 energy : -199.3271752844723608
|
||
Iter. 6: Coupled cluster CC2 energy : -199.3271906385191130
|
||
Iter. 7: Coupled cluster CC2 energy : -199.3271911705990078
|
||
Iter. 8: Coupled cluster CC2 energy : -199.3271909580278987
|
||
Iter. 9: Coupled cluster CC2 energy : -199.3271909390148267
|
||
Iter. 10: Coupled cluster CC2 energy : -199.3271909463650786
|
||
|
||
CC2 energy converged to within 0.10D-07 is -199.327190946365
|
||
Final 2-norm of the CC vector function: 5.72123716D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.7042855393
|
||
|
||
Total MP2 energy: -199.3119087900
|
||
|
||
Total CC2 energy: -199.3271909464
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 54875
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 28
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
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 0.8220316096 22.3686179611
|
||
2 0.8333318941 22.6761143441
|
||
3 0.8571282858 23.3236471015
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.505159336781446
|
||
@@ 1 2 -198.493859052288968
|
||
@@ 1 3 -198.470062660587899
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3686 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.4825 %
|
||
|
||
Double Excitation Contribution : 9.5175 %
|
||
|
||
||T1||/||T2|| : 3.0833
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | 0.666958 |
|
||
| 3 3 | 1 1 | 70 | | -0.666981 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | 28920 | -0.063093 |
|
||
| 7 5 3 1 | 1 1 1 2 | 72 29 | 29880 | 0.063097 |
|
||
| 2 5 6 1 | 1 1 1 2 | 114 29 | 33765 | 0.171072 |
|
||
| 3 5 7 1 | 1 1 1 2 | 129 29 | 35580 | -0.171084 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
Printed all single excitations greater than 0.190245
|
||
|
||
Printed all double excitations greater than 0.061701
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6761 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.3785 %
|
||
|
||
Double Excitation Contribution : 11.6215 %
|
||
|
||
||T1||/||T2|| : 2.7577
|
||
|
||
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 | 28 | | 0.281455 |
|
||
| 2 2 | 1 1 | 55 | | -0.560422 |
|
||
| 3 3 | 1 1 | 70 | | -0.560427 |
|
||
| 6 6 | 1 1 | 113 | | 0.266533 |
|
||
| 7 7 | 1 1 | 128 | | 0.266535 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | 28920 | 0.090781 |
|
||
| 7 5 3 1 | 1 1 1 2 | 72 29 | 29880 | 0.090782 |
|
||
| 2 5 6 1 | 1 1 1 2 | 114 29 | 33765 | -0.171625 |
|
||
| 3 5 7 1 | 1 1 1 2 | 129 29 | 35580 | -0.171627 |
|
||
| 3 2 7 6 | 1 1 1 1 | 129 114 | 35665 | 0.068930 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9642
|
||
|
||
Printed all single excitations greater than 0.188020
|
||
|
||
Printed all double excitations greater than 0.068181
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.3236 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1132 %
|
||
|
||
Double Excitation Contribution : 4.8868 %
|
||
|
||
||T1||/||T2|| : 4.4117
|
||
|
||
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 | 28 | | 0.914389 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 1 2 | 55 28 | 1513 | -0.044575 |
|
||
| 3 1 3 1 | 1 1 1 2 | 70 28 | 2443 | -0.044575 |
|
||
| 5 5 1 1 | 1 1 2 1 | 29 1 | 27702 | 0.051043 |
|
||
| 5 5 1 1 | 2 1 2 2 | 30 29 | 27759 | -0.088013 |
|
||
| 2 5 6 1 | 1 1 1 2 | 114 29 | 33765 | 0.045911 |
|
||
| 3 5 7 1 | 1 1 1 2 | 129 29 | 35580 | 0.045911 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9245
|
||
|
||
Printed all single excitations greater than 0.195052
|
||
|
||
Printed all double excitations greater than 0.044212
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 109608
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 28
|
||
Start vector guessed from diagonal
|
||
... selected element no. 70
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7864023237 21.3990957748
|
||
2 0.8102425677 22.0478218129
|
||
3 0.8227545759 22.3882908763
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.540788622629861
|
||
@@ 1 2 -198.516948378667223
|
||
@@ 1 3 -198.504436370430625
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.3991 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2552 %
|
||
|
||
Double Excitation Contribution (+/-): 1.1522 % / 1.5926 %
|
||
|
||
||T1||/||T2|| : 5.9525
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | 0.654048 |
|
||
| 3 3 | 1 1 | 70 | | 0.654048 |
|
||
| 5 5 | 1 1 | 85 | | 0.207586 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 6 1 | 1 1 1 2 | 81 16 | (+) 13409 | -0.061632 |
|
||
| 5 3 7 1 | 1 1 1 2 | 89 16 | (+) 20871 | -0.061632 |
|
||
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.074355 |
|
||
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | -0.074355 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9578
|
||
|
||
|
||
Printed all single excitations greater than 0.197236
|
||
|
||
|
||
Printed all double excitations greater than 0.033135
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0478 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2724 %
|
||
|
||
Double Excitation Contribution (+/-): 1.5165 % / 2.2111 %
|
||
|
||
||T1||/||T2|| : 5.0820
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | -0.691071 |
|
||
| 3 3 | 1 1 | 70 | | 0.691071 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 6 1 | 1 1 1 2 | 81 16 | (+) 13409 | 0.075293 |
|
||
| 5 3 7 1 | 1 1 1 2 | 89 16 | (+) 20871 | -0.075293 |
|
||
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | 0.082620 |
|
||
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | -0.082620 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9900
|
||
|
||
|
||
Printed all single excitations greater than 0.196237
|
||
|
||
|
||
Printed all double excitations greater than 0.038614
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3883 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3971 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3808 % / 1.2222 %
|
||
|
||
||T1||/||T2|| : 7.8349
|
||
|
||
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 | 28 | | 0.627007 |
|
||
| 5 5 | 1 1 | 85 | | -0.730195 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | -0.055248 |
|
||
| 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | 0.035380 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9647
|
||
|
||
|
||
Printed all single excitations greater than 0.198391
|
||
|
||
|
||
Printed all double excitations greater than 0.025321
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 81
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 82
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0869321418 2.3655439109
|
||
2 0.7205126445 19.6061463977
|
||
3 0.7479918889 20.3538946749
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -199.240258804559403
|
||
@@ 2 2 -198.606678301860825
|
||
@@ 2 3 -198.579199057460329
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.3655 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.8031 %
|
||
|
||
Double Excitation Contribution : 7.1969 %
|
||
|
||
||T1||/||T2|| : 3.5909
|
||
|
||
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 | 81 | | 0.957126 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.211599 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
Printed all single excitations greater than 0.192669
|
||
|
||
Printed all double excitations greater than 0.053654
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6061 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.6461 %
|
||
|
||
Double Excitation Contribution : 12.3539 %
|
||
|
||
||T1||/||T2|| : 2.6636
|
||
|
||
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 | 31 | | 0.805182 |
|
||
| 5 6 | 2 1 | 82 | | -0.466895 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | -0.158850 |
|
||
| 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.241122 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9745
|
||
|
||
Printed all single excitations greater than 0.187239
|
||
|
||
Printed all double excitations greater than 0.070296
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3539 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8355 %
|
||
|
||
Double Excitation Contribution : 6.1645 %
|
||
|
||
||T1||/||T2|| : 3.9015
|
||
|
||
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 | 31 | | 0.505853 |
|
||
| 5 6 | 2 1 | 82 | | 0.820703 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.140906 |
|
||
| 5 1 2 5 | 9 16 1 1 | 39 102 | 37971 | -0.058083 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
Printed all single excitations greater than 0.193737
|
||
|
||
Printed all double excitations greater than 0.049657
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 81
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 82
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0516119122 1.4044315739
|
||
2 0.7088723131 19.2893968663
|
||
3 0.7297769885 19.8582420228
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -199.275579034120796
|
||
@@ 2 2 -198.618318633312242
|
||
@@ 2 3 -198.597413957821999
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.4044 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1791 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3454 % / 1.4755 %
|
||
|
||
||T1||/||T2|| : 7.3429
|
||
|
||
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 | 81 | | 0.982430 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.088877 |
|
||
| 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | 0.028956 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9869
|
||
|
||
|
||
Printed all single excitations greater than 0.198171
|
||
|
||
|
||
Printed all double excitations greater than 0.026988
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2894 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0975 %
|
||
|
||
Double Excitation Contribution (+/-): 1.5893 % / 2.3131 %
|
||
|
||
||T1||/||T2|| : 4.9623
|
||
|
||
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 | 31 | | -0.969097 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 5 15 2 1 | 20 99 | (+) 11388 | 0.105316 |
|
||
| 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | 0.115362 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9816
|
||
|
||
|
||
Printed all single excitations greater than 0.196059
|
||
|
||
|
||
Printed all double excitations greater than 0.039509
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8582 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2283 %
|
||
|
||
Double Excitation Contribution (+/-): 1.4960 % / 2.2757 %
|
||
|
||
||T1||/||T2|| : 5.0511
|
||
|
||
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 | 82 | | 0.972163 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.097942 |
|
||
| 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | -0.103144 |
|
||
| 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | 0.042555 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
|
||
Printed all single excitations greater than 0.196192
|
||
|
||
|
||
Printed all double excitations greater than 0.038842
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 89
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 90
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0869321418 2.3655439109
|
||
2 0.7205126445 19.6061463977
|
||
3 0.7479918889 20.3538946749
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -199.240258804559403
|
||
@@ 3 2 -198.606678301860853
|
||
@@ 3 3 -198.579199057460329
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.3655 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.8031 %
|
||
|
||
Double Excitation Contribution : 7.1969 %
|
||
|
||
||T1||/||T2|| : 3.5909
|
||
|
||
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 | 89 | | 0.957126 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.211599 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
Printed all single excitations greater than 0.192669
|
||
|
||
Printed all double excitations greater than 0.053654
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6061 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.6461 %
|
||
|
||
Double Excitation Contribution : 12.3539 %
|
||
|
||
||T1||/||T2|| : 2.6636
|
||
|
||
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 | 39 | | 0.805182 |
|
||
| 5 7 | 2 1 | 90 | | -0.466895 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | -0.158850 |
|
||
| 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.241122 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9745
|
||
|
||
Printed all single excitations greater than 0.187239
|
||
|
||
Printed all double excitations greater than 0.070296
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3539 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8355 %
|
||
|
||
Double Excitation Contribution : 6.1645 %
|
||
|
||
||T1||/||T2|| : 3.9015
|
||
|
||
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 | 39 | | 0.505853 |
|
||
| 5 7 | 2 1 | 90 | | 0.820703 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.140906 |
|
||
| 7 1 1 5 | 8 26 2 1 | 23 112 | 39115 | -0.058083 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
Printed all single excitations greater than 0.193737
|
||
|
||
Printed all double excitations greater than 0.049657
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 89
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 90
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0516119122 1.4044315739
|
||
2 0.7088723131 19.2893968663
|
||
3 0.7297769885 19.8582420228
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -199.275579034120796
|
||
@@ 3 2 -198.618318633312271
|
||
@@ 3 3 -198.597413957821999
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.4044 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1791 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3454 % / 1.4755 %
|
||
|
||
||T1||/||T2|| : 7.3429
|
||
|
||
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 | 89 | | 0.982430 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.088877 |
|
||
| 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | 0.028956 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9869
|
||
|
||
|
||
Printed all single excitations greater than 0.198171
|
||
|
||
|
||
Printed all double excitations greater than 0.026988
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2894 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0975 %
|
||
|
||
Double Excitation Contribution (+/-): 1.5893 % / 2.3131 %
|
||
|
||
||T1||/||T2|| : 4.9623
|
||
|
||
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 | 39 | | -0.969097 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 7 5 | 24 24 1 1 | 112 108 | (+) 12524 | 0.105316 |
|
||
| 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | 0.115362 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9816
|
||
|
||
|
||
Printed all single excitations greater than 0.196059
|
||
|
||
|
||
Printed all double excitations greater than 0.039509
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8582 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2283 %
|
||
|
||
Double Excitation Contribution (+/-): 1.4960 % / 2.2757 %
|
||
|
||
||T1||/||T2|| : 5.0511
|
||
|
||
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 | 90 | | 0.972163 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.097942 |
|
||
| 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | -0.103144 |
|
||
| 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | 0.042555 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
|
||
Printed all single excitations greater than 0.196192
|
||
|
||
|
||
Printed all double excitations greater than 0.038842
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 50936
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 32
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8220317723 22.3686223890
|
||
2 0.8230718955 22.3969255806
|
||
3 0.8941874612 24.3320785627
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.505159174057894
|
||
@@ 4 2 -198.504119050876795
|
||
@@ 4 3 -198.433003485154074
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3686 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.9258 %
|
||
|
||
Double Excitation Contribution : 10.0742 %
|
||
|
||
||T1||/||T2|| : 2.9877
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | 0.664914 |
|
||
| 3 2 | 1 1 | 17 | | 0.664914 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | 0.170551 |
|
||
| 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | 0.170551 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9708
|
||
|
||
Printed all single excitations greater than 0.189658
|
||
|
||
Printed all double excitations greater than 0.063480
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3969 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.1998 %
|
||
|
||
Double Excitation Contribution : 9.8002 %
|
||
|
||
||T1||/||T2|| : 3.0338
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | -0.666912 |
|
||
| 3 2 | 1 1 | 17 | | 0.666912 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | 0.170161 |
|
||
| 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | -0.170161 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
Printed all single excitations greater than 0.189947
|
||
|
||
Printed all double excitations greater than 0.062611
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.3321 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5793 %
|
||
|
||
Double Excitation Contribution : 7.4207 %
|
||
|
||
||T1||/||T2|| : 3.5321
|
||
|
||
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 | 70 | | -0.668163 |
|
||
| 7 6 | 1 1 | 55 | | -0.668163 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | -0.138799 |
|
||
| 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | -0.138799 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9651
|
||
|
||
Printed all single excitations greater than 0.192436
|
||
|
||
Printed all double excitations greater than 0.054482
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101788
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 32
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8102436797 22.0478520725
|
||
2 0.8229179524 22.3927365752
|
||
3 0.8821785806 24.0053002989
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.516947266647406
|
||
@@ 4 2 -198.504272993995016
|
||
@@ 4 3 -198.445012365752405
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0479 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2724 %
|
||
|
||
Double Excitation Contribution (+/-): 1.5165 % / 2.2111 %
|
||
|
||
||T1||/||T2|| : 5.0820
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | 0.691071 |
|
||
| 3 2 | 1 1 | 17 | | 0.691071 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 6 1 | 1 1 1 2 | 81 16 | (+) 1821 | -0.075292 |
|
||
| 3 5 1 6 | 1 9 2 1 | 16 89 | (+) 10224 | -0.075292 |
|
||
| 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | -0.082620 |
|
||
| 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | -0.082620 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9900
|
||
|
||
|
||
Printed all single excitations greater than 0.196237
|
||
|
||
|
||
Printed all double excitations greater than 0.038614
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3927 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5868 %
|
||
|
||
Double Excitation Contribution (+/-): 1.8044 % / 2.6088 %
|
||
|
||
||T1||/||T2|| : 4.6540
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | -0.686654 |
|
||
| 3 2 | 1 1 | 17 | | 0.686654 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 6 1 | 1 1 1 2 | 81 16 | (+) 1821 | -0.080035 |
|
||
| 3 5 1 6 | 1 9 2 1 | 16 89 | (+) 10224 | 0.080035 |
|
||
| 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | -0.087543 |
|
||
| 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | 0.087543 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
|
||
Printed all single excitations greater than 0.195537
|
||
|
||
|
||
Printed all double excitations greater than 0.042015
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.0053 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3783 %
|
||
|
||
Double Excitation Contribution (+/-): 1.4862 % / 2.1355 %
|
||
|
||
||T1||/||T2|| : 5.1586
|
||
|
||
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 | 70 | | 0.692251 |
|
||
| 7 6 | 1 1 | 55 | | 0.692251 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 2 26 2 2 | 10 54 | (+) 43302 | 0.069147 |
|
||
| 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.075098 |
|
||
| 4 5 5 1 | 3 28 1 1 | 49 28 | (+) 41157 | 0.069147 |
|
||
| 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.075098 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9896
|
||
|
||
|
||
Printed all single excitations greater than 0.196345
|
||
|
||
|
||
Printed all double excitations greater than 0.038062
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54417
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 29
|
||
Start vector guessed from diagonal
|
||
... selected element no. 30
|
||
Start vector guessed from diagonal
|
||
... selected element no.129
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4577301494 12.4554709593
|
||
2 0.7704045502 20.9637742138
|
||
3 0.8158361040 22.2000296773
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.869460796985322
|
||
@@ 5 2 -198.556786396120714
|
||
@@ 5 3 -198.511354842403108
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4555 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4039 %
|
||
|
||
Double Excitation Contribution : 3.5961 %
|
||
|
||
||T1||/||T2|| : 5.1777
|
||
|
||
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 | 114 | | 0.226537 |
|
||
| 3 7 | 1 1 | 129 | | 0.226537 |
|
||
| 5 1 | 1 2 | 29 | | 0.909223 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 3 2 1 2 | 3 29 | 4007 | 0.041598 |
|
||
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.062810 |
|
||
| 7 1 3 1 | 14 1 1 1 | 85 1 | 85 | 0.054910 |
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.043110 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.043109 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9704
|
||
|
||
Printed all single excitations greater than 0.196371
|
||
|
||
Printed all double excitations greater than 0.037927
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9638 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6735 %
|
||
|
||
Double Excitation Contribution : 8.3265 %
|
||
|
||
||T1||/||T2|| : 3.3181
|
||
|
||
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 | 114 | | -0.675591 |
|
||
| 3 7 | 1 1 | 129 | | 0.675589 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | -0.149076 |
|
||
| 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | 0.149076 |
|
||
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.074119 |
|
||
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.074119 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
Printed all single excitations greater than 0.191493
|
||
|
||
Printed all double excitations greater than 0.057711
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2000 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.7995 %
|
||
|
||
Double Excitation Contribution : 10.2005 %
|
||
|
||
||T1||/||T2|| : 2.9671
|
||
|
||
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 | 114 | | 0.585013 |
|
||
| 3 7 | 1 1 | 129 | | 0.585010 |
|
||
| 5 1 | 1 2 | 29 | | -0.210394 |
|
||
| 5 1 | 2 2 | 30 | | -0.294711 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | 0.157809 |
|
||
| 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | 0.157810 |
|
||
| 7 1 3 1 | 14 2 1 2 | 85 29 | 4089 | -0.075986 |
|
||
| 1 1 5 1 | 14 2 1 2 | 100 29 | 4104 | -0.075985 |
|
||
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.068911 |
|
||
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.068910 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9415
|
||
|
||
Printed all single excitations greater than 0.189525
|
||
|
||
Printed all double excitations greater than 0.063876
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108691
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 29
|
||
Start vector guessed from diagonal
|
||
... selected element no. 30
|
||
Start vector guessed from diagonal
|
||
... selected element no.129
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1035082760 2.8166034663
|
||
2 0.7399279176 20.1344628528
|
||
3 0.7591102948 20.6564418907
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -199.223682670394453
|
||
@@ 5 2 -198.587263028789266
|
||
@@ 5 3 -198.568080651520830
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.8166 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5164 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1177 % / 0.3659 %
|
||
|
||
||T1||/||T2|| : 14.3454
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.986157 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | 0.016095 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | 0.016837 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
|
||
Printed all single excitations greater than 0.199516
|
||
|
||
|
||
Printed all double excitations greater than 0.013908
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1345 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1810 %
|
||
|
||
Double Excitation Contribution (+/-): 1.2393 % / 1.5797 %
|
||
|
||
||T1||/||T2|| : 5.8715
|
||
|
||
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 | 114 | | 0.684306 |
|
||
| 3 7 | 1 1 | 129 | | 0.684283 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | 0.070656 |
|
||
| 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | 0.070653 |
|
||
| 6 1 1 2 | 1 1 2 1 | 16 31 | (+) 23802 | -0.063193 |
|
||
| 7 1 1 3 | 1 1 2 1 | 16 39 | (+) 38186 | -0.063190 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
|
||
Printed all single excitations greater than 0.197161
|
||
|
||
|
||
Printed all double excitations greater than 0.033580
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6564 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7261 %
|
||
|
||
Double Excitation Contribution (+/-): 1.3237 % / 1.9502 %
|
||
|
||
||T1||/||T2|| : 5.4355
|
||
|
||
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 | 114 | | -0.692889 |
|
||
| 3 7 | 1 1 | 129 | | 0.692926 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | -0.073936 |
|
||
| 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | 0.073940 |
|
||
| 6 1 1 2 | 1 1 2 1 | 16 31 | (+) 23802 | 0.068042 |
|
||
| 7 1 1 3 | 1 1 2 1 | 16 39 | (+) 38186 | -0.068044 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9902
|
||
|
||
|
||
Printed all single excitations greater than 0.196699
|
||
|
||
|
||
Printed all double excitations greater than 0.036188
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 82
|
||
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 0.1457070605 3.9648908062
|
||
2 0.6695327778 18.2189136592
|
||
3 0.7937409854 21.5987909173
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -199.181483885834297
|
||
@@ 6 2 -198.657658168517941
|
||
@@ 6 3 -198.533449960949810
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9649 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3212 %
|
||
|
||
Double Excitation Contribution : 8.6788 %
|
||
|
||
||T1||/||T2|| : 3.2438
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 31 | | 0.949855 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.239299 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
Printed all single excitations greater than 0.191124
|
||
|
||
Printed all double excitations greater than 0.058920
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2189 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.2406 %
|
||
|
||
Double Excitation Contribution : 8.7594 %
|
||
|
||
||T1||/||T2|| : 3.2274
|
||
|
||
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 | 82 | | 0.946903 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | -0.079215 |
|
||
| 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.209645 |
|
||
| 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | -0.063962 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9752
|
||
|
||
Printed all single excitations greater than 0.191040
|
||
|
||
Printed all double excitations greater than 0.059192
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5988 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.1586 %
|
||
|
||
Double Excitation Contribution : 9.8414 %
|
||
|
||
||T1||/||T2|| : 3.0267
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 2 1 | 32 | | 0.938510 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | 0.225239 |
|
||
| 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | -0.064353 |
|
||
| 3 2 7 1 | 6 8 1 2 | 134 23 | 3280 | -0.065809 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9695
|
||
|
||
Printed all single excitations greater than 0.189904
|
||
|
||
Printed all double excitations greater than 0.062742
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 82
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
3 8.77959200D-01 1.09566463D-02 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.11982104
|
||
2 0.65862471
|
||
3 0.87795920
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
3 0.01095665
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1197128677 3.2575528382
|
||
2 0.6580460603 17.9063441733
|
||
3 0.7844461233 21.3458648531
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -199.207478078651008
|
||
@@ 6 2 -198.669144886114282
|
||
@@ 6 3 -198.542744823065135
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.2576 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9613 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3275 % / 1.7112 %
|
||
|
||
||T1||/||T2|| : 6.9319
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 31 | | 0.981868 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.099425 |
|
||
| 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | -0.029167 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9873
|
||
|
||
|
||
Printed all single excitations greater than 0.197951
|
||
|
||
|
||
Printed all double excitations greater than 0.028557
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9063 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5698 %
|
||
|
||
Double Excitation Contribution (+/-): 1.3880 % / 2.0421 %
|
||
|
||
||T1||/||T2|| : 5.3059
|
||
|
||
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 | 82 | | 0.973427 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.103201 |
|
||
| 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.095106 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
|
||
Printed all single excitations greater than 0.196540
|
||
|
||
|
||
Printed all double excitations greater than 0.037042
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.3459 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7375 %
|
||
|
||
Double Excitation Contribution (+/-): 1.6998 % / 2.5627 %
|
||
|
||
||T1||/||T2|| : 4.7392
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 2 1 | 32 | | 0.970524 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 13 9 2 2 | 41 24 | (+) 3330 | 0.108616 |
|
||
| 5 2 1 1 | 13 9 2 2 | 41 24 | (-) 3330 | 0.115749 |
|
||
| 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | -0.041332 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9843
|
||
|
||
|
||
Printed all single excitations greater than 0.195691
|
||
|
||
|
||
Printed all double excitations greater than 0.041292
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
Start vector guessed from diagonal
|
||
... selected element no. 90
|
||
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 0.1457070605 3.9648908062
|
||
2 0.6695327778 18.2189136592
|
||
3 0.7937409854 21.5987909173
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -199.181483885834297
|
||
@@ 7 2 -198.657658168517941
|
||
@@ 7 3 -198.533449960949838
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9649 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3212 %
|
||
|
||
Double Excitation Contribution : 8.6788 %
|
||
|
||
||T1||/||T2|| : 3.2438
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 39 | | 0.949855 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.239299 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
Printed all single excitations greater than 0.191124
|
||
|
||
Printed all double excitations greater than 0.058920
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2189 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.2406 %
|
||
|
||
Double Excitation Contribution : 8.7594 %
|
||
|
||
||T1||/||T2|| : 3.2274
|
||
|
||
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 | 90 | | 0.946903 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | -0.079215 |
|
||
| 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.209645 |
|
||
| 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | -0.063962 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9752
|
||
|
||
Printed all single excitations greater than 0.191040
|
||
|
||
Printed all double excitations greater than 0.059192
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5988 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.1586 %
|
||
|
||
Double Excitation Contribution : 9.8414 %
|
||
|
||
||T1||/||T2|| : 3.0267
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 2 1 | 40 | | 0.938510 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | 0.225239 |
|
||
| 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | -0.064353 |
|
||
| 3 3 7 1 | 14 8 1 2 | 142 23 | 3288 | -0.065809 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9695
|
||
|
||
Printed all single excitations greater than 0.189904
|
||
|
||
Printed all double excitations greater than 0.062742
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
Start vector guessed from diagonal
|
||
... selected element no. 90
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
3 8.77959200D-01 1.09566463D-02 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.11982104
|
||
2 0.65862471
|
||
3 0.87795920
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
3 0.01095665
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1197128695 3.2575528864
|
||
2 0.6580460648 17.9063442966
|
||
3 0.7844461042 21.3458643321
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -199.207478076880335
|
||
@@ 7 2 -198.669144881585112
|
||
@@ 7 3 -198.542744842211164
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.2576 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9613 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3275 % / 1.7112 %
|
||
|
||
||T1||/||T2|| : 6.9319
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 39 | | 0.981868 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.099425 |
|
||
| 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | -0.029167 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9873
|
||
|
||
|
||
Printed all single excitations greater than 0.197951
|
||
|
||
|
||
Printed all double excitations greater than 0.028557
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9063 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5698 %
|
||
|
||
Double Excitation Contribution (+/-): 1.3880 % / 2.0421 %
|
||
|
||
||T1||/||T2|| : 5.3059
|
||
|
||
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 | 90 | | 0.973427 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.103201 |
|
||
| 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.095105 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
|
||
Printed all single excitations greater than 0.196540
|
||
|
||
|
||
Printed all double excitations greater than 0.037042
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.3459 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7375 %
|
||
|
||
Double Excitation Contribution (+/-): 1.6998 % / 2.5627 %
|
||
|
||
||T1||/||T2|| : 4.7392
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 2 1 | 40 | | 0.970524 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 21 9 2 2 | 49 24 | (+) 3338 | 0.108616 |
|
||
| 5 3 1 1 | 21 9 2 2 | 49 24 | (-) 3338 | 0.115749 |
|
||
| 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | -0.041332 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9843
|
||
|
||
|
||
Printed all single excitations greater than 0.195691
|
||
|
||
|
||
Printed all double excitations greater than 0.041292
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 50936
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no. 70
|
||
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 0.7704045433 20.9637740240
|
||
2 0.7717031883 20.9991119520
|
||
3 0.9445094723 25.7014101411
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.556786403095003
|
||
@@ 8 2 -198.555487758098423
|
||
@@ 8 3 -198.382681474052333
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9638 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6734 %
|
||
|
||
Double Excitation Contribution : 8.3266 %
|
||
|
||
||T1||/||T2|| : 3.3181
|
||
|
||
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 | 70 | | 0.675728 |
|
||
| 3 6 | 1 1 | 55 | | 0.675452 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.149045 |
|
||
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.149107 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
Printed all single excitations greater than 0.191492
|
||
|
||
Printed all double excitations greater than 0.057712
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9991 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.8293 %
|
||
|
||
Double Excitation Contribution : 8.1707 %
|
||
|
||
||T1||/||T2|| : 3.3524
|
||
|
||
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 | 70 | | -0.676052 |
|
||
| 3 6 | 1 1 | 55 | | 0.676074 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.149170 |
|
||
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | -0.149164 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9791
|
||
|
||
Printed all single excitations greater than 0.191655
|
||
|
||
Printed all double excitations greater than 0.057169
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.7014 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9119 %
|
||
|
||
Double Excitation Contribution : 9.0881 %
|
||
|
||
||T1||/||T2|| : 3.1628
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 32 | | -0.670072 |
|
||
| 7 2 | 1 1 | 17 | | -0.670629 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 2 | 6 1 1 1 | 119 17 | 2407 | -0.162139 |
|
||
| 3 3 7 2 | 6 1 1 1 | 134 17 | 2422 | -0.161999 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
Printed all single excitations greater than 0.190695
|
||
|
||
Printed all double excitations greater than 0.060293
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101788
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no. 70
|
||
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 0.7591111992 20.6564664993
|
||
2 0.7718249857 21.0024262281
|
||
3 0.9345563618 25.4305722257
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.568079747172277
|
||
@@ 8 2 -198.555365960687368
|
||
@@ 8 3 -198.392634584606554
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6565 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7261 %
|
||
|
||
Double Excitation Contribution (+/-): 1.3237 % / 1.9502 %
|
||
|
||
||T1||/||T2|| : 5.4355
|
||
|
||
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 | 70 | | 0.692918 |
|
||
| 3 6 | 1 1 | 55 | | 0.692897 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.073936 |
|
||
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.073939 |
|
||
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.068042 |
|
||
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.068044 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9902
|
||
|
||
|
||
Printed all single excitations greater than 0.196699
|
||
|
||
|
||
Printed all double excitations greater than 0.036188
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.0024 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3990 %
|
||
|
||
Double Excitation Contribution (+/-): 1.4528 % / 2.1482 %
|
||
|
||
||T1||/||T2|| : 5.1740
|
||
|
||
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 | 70 | | 0.692727 |
|
||
| 3 6 | 1 1 | 55 | | -0.692694 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | -0.076408 |
|
||
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.076411 |
|
||
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | 0.070398 |
|
||
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.070401 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9906
|
||
|
||
|
||
Printed all single excitations greater than 0.196366
|
||
|
||
|
||
Printed all double excitations greater than 0.037953
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4306 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8955 %
|
||
|
||
Double Excitation Contribution (+/-): 1.6870 % / 2.4175 %
|
||
|
||
||T1||/||T2|| : 4.8336
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 32 | | 0.690425 |
|
||
| 7 2 | 1 1 | 17 | | 0.690482 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 2 | 6 1 1 1 | 119 17 | (+) 2407 | 0.076694 |
|
||
| 2 3 6 2 | 6 1 1 1 | 119 17 | (-) 2407 | 0.084111 |
|
||
| 3 3 7 2 | 6 1 1 1 | 134 17 | (+) 2422 | 0.076687 |
|
||
| 3 3 7 2 | 6 1 1 1 | 134 17 | (-) 2422 | 0.084103 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9896
|
||
|
||
|
||
Printed all single excitations greater than 0.195852
|
||
|
||
|
||
Printed all double excitations greater than 0.040519
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 142
|
||
Number of t2 amplitudes : 54733
|
||
Total number of amplitudes in ccsd : 54875
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -199.3271909463650786
|
||
Iter. 1: Coupled cluster CCSD energy : -199.2878265890198008
|
||
Iter. 2: Coupled cluster CCSD energy : -199.3002056813083129
|
||
Iter. 3: Coupled cluster CCSD energy : -199.3091552686077534
|
||
Iter. 4: Coupled cluster CCSD energy : -199.3100370141064275
|
||
Iter. 5: Coupled cluster CCSD energy : -199.3102366705188615
|
||
Iter. 6: Coupled cluster CCSD energy : -199.3102782872631735
|
||
Iter. 7: Coupled cluster CCSD energy : -199.3102655338831539
|
||
Iter. 8: Coupled cluster CCSD energy : -199.3102457813899093
|
||
Iter. 9: Coupled cluster CCSD energy : -199.3102405837172455
|
||
Iter. 10: Coupled cluster CCSD energy : -199.3102396362674540
|
||
Iter. 11: Coupled cluster CCSD energy : -199.3102385473858646
|
||
Iter. 12: Coupled cluster CCSD energy : -199.3102388218513283
|
||
Iter. 13: Coupled cluster CCSD energy : -199.3102387084095142
|
||
Iter. 14: Coupled cluster CCSD energy : -199.3102387473685155
|
||
Iter. 15: Coupled cluster CCSD energy : -199.3102387487902547
|
||
|
||
CCSD energy converged to within 0.10D-07 is -199.310238748790
|
||
Final 2-norm of the CC vector function: 2.74266803D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.7042855393
|
||
|
||
Total RSTAR energy: -199.3271909464
|
||
|
||
Total CCSD energy: -199.3102387488
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 54875
|
||
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 0.2969367492 8.0800599699
|
||
2 0.2996970233 8.1551708476
|
||
3 0.6567377160 17.8707423161
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -199.013301999540516
|
||
@@ 1 2 -199.010541725489304
|
||
@@ 1 3 -198.653501032759976
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0801 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1173 %
|
||
|
||
Double Excitation Contribution : 99.8827 %
|
||
|
||
||T1||/||T2|| : 0.0343
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | -0.015758 |
|
||
| 3 3 | 1 1 | 70 | | 0.015758 |
|
||
| 6 6 | 1 1 | 113 | | 0.015859 |
|
||
| 7 7 | 1 1 | 128 | | -0.015859 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.553041 |
|
||
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.553041 |
|
||
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.411141 |
|
||
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.411141 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
Printed all single excitations greater than 0.006851
|
||
|
||
Printed all double excitations greater than 0.199883
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1552 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1529 %
|
||
|
||
Double Excitation Contribution : 99.8471 %
|
||
|
||
||T1||/||T2|| : 0.0391
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | 0.015862 |
|
||
| 3 3 | 1 1 | 70 | | 0.015862 |
|
||
| 5 5 | 1 1 | 85 | | 0.017661 |
|
||
| 6 6 | 1 1 | 113 | | -0.016217 |
|
||
| 7 7 | 1 1 | 128 | | -0.016217 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.546932 |
|
||
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.546932 |
|
||
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.418802 |
|
||
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.418802 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
Printed all single excitations greater than 0.007820
|
||
|
||
Printed all double excitations greater than 0.199847
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8707 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 17.4159 %
|
||
|
||
Double Excitation Contribution : 82.5841 %
|
||
|
||
||T1||/||T2|| : 0.4592
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 29 | | -0.172549 |
|
||
| 1 1 | 4 2 | 31 | | -0.122974 |
|
||
| 5 5 | 1 1 | 85 | | -0.334512 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 2 | 29 29 | 27730 | -0.837282 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9262
|
||
|
||
Printed all single excitations greater than 0.083465
|
||
|
||
Printed all double excitations greater than 0.181752
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 109608
|
||
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 0.7977504117 21.7078929561
|
||
2 0.8127723108 22.1166596239
|
||
3 0.8365206724 22.7628854149
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.512488337101075
|
||
@@ 1 2 -198.497466438008018
|
||
@@ 1 3 -198.473718076440036
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7079 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9044 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3417 % / 1.7539 %
|
||
|
||
||T1||/||T2|| : 6.8352
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | 0.513909 |
|
||
| 3 3 | 1 1 | 70 | | 0.513909 |
|
||
| 5 5 | 1 1 | 85 | | 0.510777 |
|
||
| 6 6 | 1 1 | 113 | | 0.276735 |
|
||
| 7 7 | 1 1 | 128 | | 0.276735 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 6 1 | 1 1 1 2 | 81 16 | (-) 13409 | 0.031733 |
|
||
| 5 3 7 1 | 1 1 1 2 | 89 16 | (-) 20871 | 0.031733 |
|
||
| 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | 0.054756 |
|
||
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.052689 |
|
||
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | -0.052689 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
|
||
Printed all single excitations greater than 0.197893
|
||
|
||
|
||
Printed all double excitations greater than 0.028952
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1167 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7822 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3344 % / 1.8834 %
|
||
|
||
||T1||/||T2|| : 6.6400
|
||
|
||
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 | 28 | | 0.608666 |
|
||
| 2 2 | 1 1 | 55 | | 0.321691 |
|
||
| 3 3 | 1 1 | 70 | | 0.321691 |
|
||
| 5 5 | 1 1 | 85 | | -0.566050 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | -0.075485 |
|
||
| 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | 0.053875 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9521
|
||
|
||
|
||
Printed all single excitations greater than 0.197770
|
||
|
||
|
||
Printed all double excitations greater than 0.029785
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.7629 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9389 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3500 % / 1.7111 %
|
||
|
||
||T1||/||T2|| : 6.8933
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | -0.643463 |
|
||
| 3 3 | 1 1 | 70 | | 0.643463 |
|
||
| 6 6 | 1 1 | 113 | | -0.268197 |
|
||
| 7 7 | 1 1 | 128 | | 0.268197 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 6 1 | 1 1 1 2 | 81 16 | (+) 13409 | 0.030635 |
|
||
| 5 2 6 1 | 1 1 1 2 | 81 16 | (-) 13409 | -0.035857 |
|
||
| 5 3 7 1 | 1 1 1 2 | 89 16 | (+) 20871 | -0.030635 |
|
||
| 5 3 7 1 | 1 1 1 2 | 89 16 | (-) 20871 | 0.035857 |
|
||
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | 0.061853 |
|
||
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | -0.061853 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9920
|
||
|
||
|
||
Printed all single excitations greater than 0.197928
|
||
|
||
|
||
Printed all double excitations greater than 0.028713
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
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 0.0771383706 2.0990418410
|
||
2 0.6596391935 17.9496955344
|
||
3 0.7624181213 20.7464524281
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -199.233100378141785
|
||
@@ 2 2 -198.650599555286249
|
||
@@ 2 3 -198.547820627463750
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.0990 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.5770 %
|
||
|
||
Double Excitation Contribution : 12.4230 %
|
||
|
||
||T1||/||T2|| : 2.6551
|
||
|
||
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 | 81 | | 0.929189 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.315145 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
Printed all single excitations greater than 0.187165
|
||
|
||
Printed all double excitations greater than 0.070493
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9497 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 12.0483 %
|
||
|
||
Double Excitation Contribution : 87.9517 %
|
||
|
||
||T1||/||T2|| : 0.3701
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 32 | | -0.122465 |
|
||
| 5 6 | 1 1 | 81 | | 0.297062 |
|
||
| 5 6 | 2 1 | 82 | | -0.083277 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | -0.893731 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9534
|
||
|
||
Printed all single excitations greater than 0.069421
|
||
|
||
Printed all double excitations greater than 0.187565
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7465 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9903 %
|
||
|
||
Double Excitation Contribution : 6.0097 %
|
||
|
||
||T1||/||T2|| : 3.9547
|
||
|
||
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 | 31 | | 0.776055 |
|
||
| 5 6 | 2 1 | 82 | | 0.575018 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | 0.062683 |
|
||
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.050259 |
|
||
| 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.121463 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9768
|
||
|
||
Printed all single excitations greater than 0.193897
|
||
|
||
Printed all double excitations greater than 0.049030
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
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 0.0463495868 1.2612364139
|
||
2 0.5917603446 16.1026180964
|
||
3 0.7295929931 19.8532352511
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -199.263889162006848
|
||
@@ 2 2 -198.718478404215347
|
||
@@ 2 3 -198.580645755726692
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.2612 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4186 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1660 % / 2.4155 %
|
||
|
||
||T1||/||T2|| : 6.1432
|
||
|
||
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 | 81 | | 0.977670 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.130674 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
|
||
Printed all single excitations greater than 0.197402
|
||
|
||
|
||
Printed all double excitations greater than 0.032134
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1026 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 24.8361 %
|
||
|
||
Double Excitation Contribution (+/-): 3.0380 % / 72.1259 %
|
||
|
||
||T1||/||T2|| : 0.5748
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 32 | | -0.213629 |
|
||
| 1 2 | 4 1 | 34 | | -0.120152 |
|
||
| 5 6 | 1 1 | 81 | | 0.401921 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | 0.812363 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9389
|
||
|
||
|
||
Printed all single excitations greater than 0.099672
|
||
|
||
|
||
Printed all double excitations greater than 0.173394
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8532 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8690 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3372 % / 1.7938 %
|
||
|
||
||T1||/||T2|| : 6.7769
|
||
|
||
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 | 31 | | -0.780278 |
|
||
| 5 6 | 2 1 | 82 | | -0.594242 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 5 15 2 1 | 20 99 | (+) 11388 | 0.031473 |
|
||
| 2 5 1 5 | 5 15 2 1 | 20 99 | (-) 11388 | -0.053403 |
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | 0.032841 |
|
||
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | -0.037271 |
|
||
| 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | 0.058777 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
|
||
Printed all single excitations greater than 0.197858
|
||
|
||
|
||
Printed all double excitations greater than 0.029196
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
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 0.0771383706 2.0990418410
|
||
2 0.6596391935 17.9496955344
|
||
3 0.7624181213 20.7464524281
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -199.233100378141785
|
||
@@ 3 2 -198.650599555286249
|
||
@@ 3 3 -198.547820627463750
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.0990 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.5770 %
|
||
|
||
Double Excitation Contribution : 12.4230 %
|
||
|
||
||T1||/||T2|| : 2.6551
|
||
|
||
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 | 89 | | 0.929189 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.315145 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
Printed all single excitations greater than 0.187165
|
||
|
||
Printed all double excitations greater than 0.070493
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9497 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 12.0483 %
|
||
|
||
Double Excitation Contribution : 87.9517 %
|
||
|
||
||T1||/||T2|| : 0.3701
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 40 | | -0.122465 |
|
||
| 5 7 | 1 1 | 89 | | 0.297062 |
|
||
| 5 7 | 2 1 | 90 | | -0.083277 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | -0.893731 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9534
|
||
|
||
Printed all single excitations greater than 0.069421
|
||
|
||
Printed all double excitations greater than 0.187565
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7465 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9903 %
|
||
|
||
Double Excitation Contribution : 6.0097 %
|
||
|
||
||T1||/||T2|| : 3.9547
|
||
|
||
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 | 39 | | 0.776055 |
|
||
| 5 7 | 2 1 | 90 | | 0.575018 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | 0.062683 |
|
||
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.050259 |
|
||
| 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.121463 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9768
|
||
|
||
Printed all single excitations greater than 0.193897
|
||
|
||
Printed all double excitations greater than 0.049030
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
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 0.0463495868 1.2612364139
|
||
2 0.5917603446 16.1026180964
|
||
3 0.7295929931 19.8532352511
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -199.263889162006848
|
||
@@ 3 2 -198.718478404215347
|
||
@@ 3 3 -198.580645755726692
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.2612 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4186 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1660 % / 2.4155 %
|
||
|
||
||T1||/||T2|| : 6.1432
|
||
|
||
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 | 89 | | 0.977670 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.130674 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
|
||
Printed all single excitations greater than 0.197402
|
||
|
||
|
||
Printed all double excitations greater than 0.032134
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1026 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 24.8361 %
|
||
|
||
Double Excitation Contribution (+/-): 3.0380 % / 72.1259 %
|
||
|
||
||T1||/||T2|| : 0.5748
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 40 | | -0.213629 |
|
||
| 1 3 | 4 1 | 42 | | -0.120152 |
|
||
| 5 7 | 1 1 | 89 | | 0.401921 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | 0.812363 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9389
|
||
|
||
|
||
Printed all single excitations greater than 0.099672
|
||
|
||
|
||
Printed all double excitations greater than 0.173394
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8532 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8690 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3372 % / 1.7938 %
|
||
|
||
||T1||/||T2|| : 6.7769
|
||
|
||
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 | 39 | | -0.780278 |
|
||
| 5 7 | 2 1 | 90 | | -0.594242 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 7 5 | 24 24 1 1 | 112 108 | (+) 12524 | 0.031473 |
|
||
| 5 5 7 5 | 24 24 1 1 | 112 108 | (-) 12524 | -0.053403 |
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | 0.032841 |
|
||
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | -0.037271 |
|
||
| 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | 0.058777 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
|
||
Printed all single excitations greater than 0.197858
|
||
|
||
|
||
Printed all double excitations greater than 0.029196
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 50936
|
||
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 0.2969367484 8.0800599471
|
||
2 0.7822714202 21.2866881709
|
||
3 0.8593446112 23.3839563851
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -199.013302000377792
|
||
@@ 4 2 -198.527967328614409
|
||
@@ 4 3 -198.450894137554371
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0801 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0601 %
|
||
|
||
Double Excitation Contribution : 99.9399 %
|
||
|
||
||T1||/||T2|| : 0.0245
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | -0.011282 |
|
||
| 3 2 | 1 1 | 17 | | -0.011282 |
|
||
| 6 7 | 1 1 | 70 | | 0.011353 |
|
||
| 7 6 | 1 1 | 55 | | 0.011353 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.791923 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.588712 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
Printed all single excitations greater than 0.004905
|
||
|
||
Printed all double excitations greater than 0.199940
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.2867 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.0294 %
|
||
|
||
Double Excitation Contribution : 97.9706 %
|
||
|
||
||T1||/||T2|| : 0.1439
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | -0.088014 |
|
||
| 3 2 | 1 1 | 17 | | -0.088014 |
|
||
| 6 7 | 1 1 | 70 | | -0.046829 |
|
||
| 7 6 | 1 1 | 55 | | -0.046829 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.557678 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.760189 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9533
|
||
|
||
Printed all single excitations greater than 0.028491
|
||
|
||
Printed all double excitations greater than 0.197960
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.3840 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0705 %
|
||
|
||
Double Excitation Contribution : 6.9295 %
|
||
|
||
||T1||/||T2|| : 3.6649
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | -0.647269 |
|
||
| 3 2 | 1 1 | 17 | | 0.647269 |
|
||
| 6 7 | 1 1 | 70 | | -0.209807 |
|
||
| 7 6 | 1 1 | 55 | | 0.209807 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 6 1 | 1 1 1 2 | 81 16 | 1821 | 0.065127 |
|
||
| 3 5 1 6 | 1 9 2 1 | 16 89 | 10224 | -0.065127 |
|
||
| 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | 0.128152 |
|
||
| 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | -0.128152 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
Printed all single excitations greater than 0.192946
|
||
|
||
Printed all double excitations greater than 0.052648
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101788
|
||
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 0.2928490882 7.9688290553
|
||
2 0.7010698074 19.0770798878
|
||
3 0.8365225347 22.7629360924
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -199.017389660561605
|
||
@@ 4 2 -198.609168941365880
|
||
@@ 4 3 -198.473716214076205
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9688 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2287 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0783 % / 99.6929 %
|
||
|
||
||T1||/||T2|| : 0.0479
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | 0.020841 |
|
||
| 3 2 | 1 1 | 17 | | -0.020841 |
|
||
| 6 7 | 1 1 | 70 | | -0.023030 |
|
||
| 7 6 | 1 1 | 55 | | 0.023030 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.809681 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.561459 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9863
|
||
|
||
|
||
Printed all single excitations greater than 0.009565
|
||
|
||
|
||
Printed all double excitations greater than 0.199771
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0771 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.4545 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1017 % / 97.4438 %
|
||
|
||
||T1||/||T2|| : 0.1586
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | 0.094286 |
|
||
| 3 2 | 1 1 | 17 | | -0.094286 |
|
||
| 6 7 | 1 1 | 70 | | 0.053092 |
|
||
| 7 6 | 1 1 | 55 | | -0.053092 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.529495 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.778076 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9535
|
||
|
||
|
||
Printed all single excitations greater than 0.031334
|
||
|
||
|
||
Printed all double excitations greater than 0.197530
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.7629 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9388 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3502 % / 1.7109 %
|
||
|
||
||T1||/||T2|| : 6.8932
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | 0.643462 |
|
||
| 3 2 | 1 1 | 17 | | 0.643462 |
|
||
| 6 7 | 1 1 | 70 | | 0.268198 |
|
||
| 7 6 | 1 1 | 55 | | 0.268198 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 6 1 | 1 1 1 2 | 81 16 | (+) 1821 | -0.030669 |
|
||
| 8 2 6 1 | 1 1 1 2 | 81 16 | (-) 1821 | -0.035904 |
|
||
| 3 5 1 6 | 1 9 2 1 | 16 89 | (+) 10224 | -0.030669 |
|
||
| 3 5 1 6 | 1 9 2 1 | 16 89 | (-) 10224 | 0.035904 |
|
||
| 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | -0.061817 |
|
||
| 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | -0.061817 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9920
|
||
|
||
|
||
Printed all single excitations greater than 0.197928
|
||
|
||
|
||
Printed all double excitations greater than 0.028714
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54417
|
||
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 0.4559938853 12.4082248105
|
||
2 0.7706181515 20.9695865997
|
||
3 0.8066838936 21.9509853647
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.854244863481512
|
||
@@ 5 2 -198.539620597288490
|
||
@@ 5 3 -198.503554855189918
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4082 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.4090 %
|
||
|
||
Double Excitation Contribution : 6.5910 %
|
||
|
||
||T1||/||T2|| : 3.7646
|
||
|
||
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 | 114 | | 0.217091 |
|
||
| 3 7 | 1 1 | 129 | | 0.217091 |
|
||
| 5 1 | 1 2 | 29 | | 0.894669 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 29 | 4005 | 0.070079 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 29 | 4007 | 0.065046 |
|
||
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.099715 |
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.098508 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.098508 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9660
|
||
|
||
Printed all single excitations greater than 0.193297
|
||
|
||
Printed all double excitations greater than 0.051346
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9696 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.7697 %
|
||
|
||
Double Excitation Contribution : 93.2303 %
|
||
|
||
||T1||/||T2|| : 0.2695
|
||
|
||
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 | 114 | | 0.177143 |
|
||
| 3 7 | 1 1 | 129 | | -0.177142 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.648657 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.648657 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9509
|
||
|
||
Printed all single excitations greater than 0.052037
|
||
|
||
Printed all double excitations greater than 0.193112
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9510 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.4327 %
|
||
|
||
Double Excitation Contribution : 90.5673 %
|
||
|
||
||T1||/||T2|| : 0.3227
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 1 | 1 | | 0.276332 |
|
||
| 5 1 | 1 2 | 29 | | 0.100379 |
|
||
| 5 1 | 2 2 | 30 | | 0.065101 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | -0.624911 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.624935 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9337
|
||
|
||
Printed all single excitations greater than 0.061425
|
||
|
||
Printed all double excitations greater than 0.190334
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108691
|
||
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 0.0826050384 2.2477974366
|
||
2 0.3068508822 8.3498372516
|
||
3 0.3079809345 8.3805875383
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -199.227633710427284
|
||
@@ 5 2 -199.003387866558114
|
||
@@ 5 3 -199.002257814280682
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.2478 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5016 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1066 % / 0.3917 %
|
||
|
||
||T1||/||T2|| : 14.1301
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.985926 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003101 |
|
||
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.008196 |
|
||
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.008117 |
|
||
| 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | 0.008881 |
|
||
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.008557 |
|
||
| 5 1 1 1 | 5 1 2 1 | 33 1 | (-) 33 | 0.004251 |
|
||
| 5 1 1 1 | 9 1 2 1 | 37 1 | (-) 37 | 0.005384 |
|
||
| 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | 0.005532 |
|
||
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | 0.007818 |
|
||
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | 0.009137 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | 0.011015 |
|
||
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | -0.005786 |
|
||
| 5 1 1 1 | 2 3 1 2 | 2 30 | (-) 4149 | -0.003654 |
|
||
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.004273 |
|
||
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.004273 |
|
||
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.006740 |
|
||
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.009442 |
|
||
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | 0.011116 |
|
||
| 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | 0.004765 |
|
||
| 5 1 1 1 | 20 11 2 2 | 48 38 | (-) 5339 | 0.005247 |
|
||
| 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.004581 |
|
||
| 5 1 1 1 | 17 14 2 2 | 45 41 | (-) 5765 | -0.002835 |
|
||
| 6 1 2 1 | 5 1 1 1 | 61 1 | (-) 61 | 0.003743 |
|
||
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | 0.007818 |
|
||
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.007876 |
|
||
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.003358 |
|
||
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.003586 |
|
||
| 7 1 3 1 | 5 1 1 1 | 76 1 | (-) 76 | 0.003743 |
|
||
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.004054 |
|
||
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.003321 |
|
||
| 7 1 3 1 | 13 2 1 1 | 84 2 | (-) 227 | -0.002885 |
|
||
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.002994 |
|
||
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.003389 |
|
||
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.004270 |
|
||
| 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | -0.002837 |
|
||
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.002994 |
|
||
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.003389 |
|
||
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.004270 |
|
||
| 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | -0.002837 |
|
||
| 2 1 6 1 | 1 1 1 1 | 114 1 | (+) 114 | 0.003722 |
|
||
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.006314 |
|
||
| 2 1 6 1 | 6 1 1 2 | 119 28 | (+) 3980 | 0.004372 |
|
||
| 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | 0.002849 |
|
||
| 3 1 7 1 | 1 1 1 1 | 129 1 | (+) 129 | 0.003722 |
|
||
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.006314 |
|
||
| 5 2 1 2 | 28 4 1 1 | 28 58 | (-) 8179 | 0.004947 |
|
||
| 2 2 6 2 | 3 2 1 1 | 116 56 | (+) 7981 | -0.003022 |
|
||
| 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | -0.004046 |
|
||
| 2 2 6 2 | 5 2 1 1 | 118 56 | (-) 7983 | -0.002937 |
|
||
| 2 2 6 2 | 7 2 1 1 | 120 56 | (+) 7985 | 0.003165 |
|
||
| 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | 0.004097 |
|
||
| 2 2 6 2 | 5 4 1 1 | 118 58 | (-) 8269 | 0.003330 |
|
||
| 5 3 1 3 | 13 4 1 1 | 13 73 | (-) 10309 | 0.004947 |
|
||
| 1 3 5 3 | 15 2 1 1 | 101 71 | (+) 10111 | -0.003022 |
|
||
| 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | -0.004046 |
|
||
| 1 3 5 3 | 17 2 1 1 | 103 71 | (-) 10113 | -0.002937 |
|
||
| 1 3 5 3 | 19 2 1 1 | 105 71 | (+) 10115 | 0.003165 |
|
||
| 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | 0.004097 |
|
||
| 1 3 5 3 | 17 4 1 1 | 103 73 | (-) 10399 | 0.003330 |
|
||
| 7 5 3 5 | 15 2 1 1 | 86 86 | (-) 12241 | -0.003307 |
|
||
| 7 5 3 5 | 15 6 1 1 | 86 90 | (-) 12813 | 0.002973 |
|
||
| 1 5 5 5 | 2 2 1 1 | 88 86 | (-) 12243 | -0.002912 |
|
||
| 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | 0.003568 |
|
||
| 6 6 2 6 | 3 1 1 1 | 59 113 | (+) 16075 | -0.003676 |
|
||
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.005127 |
|
||
| 6 6 2 6 | 5 1 1 1 | 61 113 | (+) 16077 | -0.003592 |
|
||
| 6 6 2 6 | 5 1 1 1 | 61 113 | (-) 16077 | -0.004774 |
|
||
| 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | 0.003898 |
|
||
| 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.005180 |
|
||
| 6 6 2 6 | 4 2 1 1 | 60 114 | (+) 16219 | -0.003545 |
|
||
| 6 6 2 6 | 1 3 1 1 | 57 115 | (-) 16359 | -0.003370 |
|
||
| 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | 0.003228 |
|
||
| 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | 0.004088 |
|
||
| 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | -0.003861 |
|
||
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.004075 |
|
||
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | -0.006941 |
|
||
| 5 7 1 7 | 16 1 2 1 | 44 128 | (+) 18205 | -0.003676 |
|
||
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.005127 |
|
||
| 5 7 1 7 | 18 1 2 1 | 46 128 | (+) 18207 | -0.003592 |
|
||
| 5 7 1 7 | 18 1 2 1 | 46 128 | (-) 18207 | -0.004774 |
|
||
| 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | 0.003898 |
|
||
| 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.005180 |
|
||
| 5 7 1 7 | 17 2 2 1 | 45 129 | (+) 18349 | -0.003545 |
|
||
| 5 7 1 7 | 14 3 2 1 | 42 130 | (-) 18489 | -0.003370 |
|
||
| 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | 0.003228 |
|
||
| 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | 0.004088 |
|
||
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.004075 |
|
||
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | -0.006941 |
|
||
| 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | -0.003861 |
|
||
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.006734 |
|
||
| 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | -0.003522 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | 0.004367 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | 0.003522 |
|
||
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.008198 |
|
||
| 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | 0.003906 |
|
||
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | 0.003286 |
|
||
| 2 1 5 2 | 1 1 1 1 | 67 31 | (-) 23853 | -0.002921 |
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.004204 |
|
||
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | 0.004066 |
|
||
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.006734 |
|
||
| 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | -0.003522 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | 0.004367 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | 0.003522 |
|
||
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.008198 |
|
||
| 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | 0.003906 |
|
||
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | 0.003286 |
|
||
| 3 1 5 3 | 1 1 1 1 | 67 39 | (-) 38237 | -0.002921 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.004204 |
|
||
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | 0.004066 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9873
|
||
|
||
|
||
Printed all single excitations greater than 0.199501
|
||
|
||
|
||
Printed all double excitations greater than 0.002824
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3498 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2786 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0754 % / 99.6460 %
|
||
|
||
||T1||/||T2|| : 0.0529
|
||
|
||
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 | 114 | | 0.030041 |
|
||
| 3 7 | 1 1 | 129 | | -0.030041 |
|
||
| 6 2 | 1 1 | 57 | | -0.017701 |
|
||
| 7 3 | 1 1 | 72 | | 0.017701 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | 0.697283 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.697283 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9873
|
||
|
||
|
||
Printed all single excitations greater than 0.010557
|
||
|
||
|
||
Printed all double excitations greater than 0.199721
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3806 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3693 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0742 % / 99.5565 %
|
||
|
||
||T1||/||T2|| : 0.0609
|
||
|
||
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 | 114 | | -0.030338 |
|
||
| 3 7 | 1 1 | 129 | | -0.030338 |
|
||
| 5 1 | 1 1 | 1 | | -0.012449 |
|
||
| 5 1 | 1 2 | 29 | | -0.026515 |
|
||
| 6 2 | 1 1 | 57 | | 0.017656 |
|
||
| 7 3 | 1 1 | 72 | | 0.017656 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.696925 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.696925 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9873
|
||
|
||
|
||
Printed all single excitations greater than 0.012155
|
||
|
||
|
||
Printed all double excitations greater than 0.199630
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
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 0.1233012061 3.3551964935
|
||
2 0.6121017806 16.6561367268
|
||
3 0.7093967404 19.3036672600
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -199.186937542661809
|
||
@@ 6 2 -198.698136968216090
|
||
@@ 6 3 -198.600842008403333
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3552 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 81.9523 %
|
||
|
||
Double Excitation Contribution : 18.0477 %
|
||
|
||
||T1||/||T2|| : 2.1309
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 31 | | 0.899139 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.391768 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9808
|
||
|
||
Printed all single excitations greater than 0.181055
|
||
|
||
Printed all double excitations greater than 0.084965
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6561 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 17.8735 %
|
||
|
||
Double Excitation Contribution : 82.1265 %
|
||
|
||
||T1||/||T2|| : 0.4665
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 83 | | -0.129990 |
|
||
| 5 2 | 1 1 | 31 | | 0.384605 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | -0.860266 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9513
|
||
|
||
Printed all single excitations greater than 0.084554
|
||
|
||
Printed all double excitations greater than 0.181247
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3037 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2932 %
|
||
|
||
Double Excitation Contribution : 6.7068 %
|
||
|
||
||T1||/||T2|| : 3.7296
|
||
|
||
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 | 82 | | 0.945503 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.156660 |
|
||
| 4 1 7 1 | 4 10 1 2 | 112 37 | 20876 | 0.063507 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9605
|
||
|
||
Printed all single excitations greater than 0.193177
|
||
|
||
Printed all double excitations greater than 0.051795
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
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 0.1082790776 2.9464235812
|
||
2 0.5345210753 14.5450583470
|
||
3 0.6908461871 18.7988810284
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -199.201959671235386
|
||
@@ 6 2 -198.775717673539503
|
||
@@ 6 3 -198.619392561645498
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.9464 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2951 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1349 % / 3.5700 %
|
||
|
||
||T1||/||T2|| : 5.0981
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 31 | | 0.972591 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.169392 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9872
|
||
|
||
|
||
Printed all single excitations greater than 0.196260
|
||
|
||
|
||
Printed all double excitations greater than 0.038496
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5451 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 35.3945 %
|
||
|
||
Double Excitation Contribution (+/-): 2.0574 % / 62.5481 %
|
||
|
||
||T1||/||T2|| : 0.7402
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 83 | | -0.219825 |
|
||
| 1 6 | 4 1 | 85 | | -0.122906 |
|
||
| 5 2 | 1 1 | 31 | | 0.518154 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.752696 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9479
|
||
|
||
|
||
Printed all single excitations greater than 0.118986
|
||
|
||
|
||
Printed all double excitations greater than 0.160755
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7989 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8646 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4646 % / 1.6708 %
|
||
|
||
||T1||/||T2|| : 6.7698
|
||
|
||
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 | 82 | | 0.952950 |
|
||
| 5 2 | 2 1 | 32 | | 0.230656 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.076794 |
|
||
| 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.047432 |
|
||
| 4 1 7 1 | 4 10 1 2 | 112 37 | (-) 20876 | 0.037768 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.197853
|
||
|
||
|
||
Printed all double excitations greater than 0.029226
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
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 0.1233012061 3.3551964935
|
||
2 0.6121017806 16.6561367268
|
||
3 0.7093967404 19.3036672600
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -199.186937542661809
|
||
@@ 7 2 -198.698136968216062
|
||
@@ 7 3 -198.600842008403333
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3552 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 81.9523 %
|
||
|
||
Double Excitation Contribution : 18.0477 %
|
||
|
||
||T1||/||T2|| : 2.1309
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 39 | | 0.899139 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.391768 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9808
|
||
|
||
Printed all single excitations greater than 0.181055
|
||
|
||
Printed all double excitations greater than 0.084965
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6561 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 17.8735 %
|
||
|
||
Double Excitation Contribution : 82.1265 %
|
||
|
||
||T1||/||T2|| : 0.4665
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 91 | | -0.129990 |
|
||
| 5 3 | 1 1 | 39 | | 0.384605 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | -0.860266 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9513
|
||
|
||
Printed all single excitations greater than 0.084554
|
||
|
||
Printed all double excitations greater than 0.181247
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3037 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2932 %
|
||
|
||
Double Excitation Contribution : 6.7068 %
|
||
|
||
||T1||/||T2|| : 3.7296
|
||
|
||
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 | 90 | | 0.945503 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.156660 |
|
||
| 4 1 6 1 | 7 20 1 2 | 88 47 | 31756 | 0.063507 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9605
|
||
|
||
Printed all single excitations greater than 0.193177
|
||
|
||
Printed all double excitations greater than 0.051795
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
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 0.1082790776 2.9464235812
|
||
2 0.5345210753 14.5450583470
|
||
3 0.6908461871 18.7988810285
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -199.201959671237120
|
||
@@ 7 2 -198.775717673538338
|
||
@@ 7 3 -198.619392561642314
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.9464 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2951 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1349 % / 3.5700 %
|
||
|
||
||T1||/||T2|| : 5.0981
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 39 | | 0.972591 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.169392 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9872
|
||
|
||
|
||
Printed all single excitations greater than 0.196260
|
||
|
||
|
||
Printed all double excitations greater than 0.038496
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5451 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 35.3945 %
|
||
|
||
Double Excitation Contribution (+/-): 2.0574 % / 62.5481 %
|
||
|
||
||T1||/||T2|| : 0.7402
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 91 | | -0.219825 |
|
||
| 1 7 | 4 1 | 93 | | -0.122906 |
|
||
| 5 3 | 1 1 | 39 | | 0.518154 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.752696 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9479
|
||
|
||
|
||
Printed all single excitations greater than 0.118986
|
||
|
||
|
||
Printed all double excitations greater than 0.160755
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7989 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8646 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4646 % / 1.6708 %
|
||
|
||
||T1||/||T2|| : 6.7698
|
||
|
||
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 | 90 | | 0.952950 |
|
||
| 5 3 | 2 1 | 40 | | 0.230656 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.076794 |
|
||
| 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.047432 |
|
||
| 4 1 6 1 | 7 20 1 2 | 88 47 | (-) 31756 | 0.037768 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.197853
|
||
|
||
|
||
Printed all double excitations greater than 0.029226
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 50936
|
||
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 0.3052203842 8.3054691420
|
||
2 0.7706180331 20.9695833766
|
||
3 0.8072545906 21.9665148206
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -199.005018364631809
|
||
@@ 8 2 -198.539620715735936
|
||
@@ 8 3 -198.502984158171017
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3055 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0699 %
|
||
|
||
Double Excitation Contribution : 99.9301 %
|
||
|
||
||T1||/||T2|| : 0.0264
|
||
|
||
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 | 70 | | 0.014990 |
|
||
| 3 6 | 1 1 | 55 | | -0.014990 |
|
||
| 6 3 | 1 1 | 32 | | -0.008971 |
|
||
| 7 2 | 1 1 | 17 | | 0.008971 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.698233 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.698233 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9878
|
||
|
||
Printed all single excitations greater than 0.005286
|
||
|
||
Printed all double excitations greater than 0.199930
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9696 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.7698 %
|
||
|
||
Double Excitation Contribution : 93.2302 %
|
||
|
||
||T1||/||T2|| : 0.2695
|
||
|
||
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 | 70 | | 0.177143 |
|
||
| 3 6 | 1 1 | 55 | | 0.177143 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.648656 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.648656 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9509
|
||
|
||
Printed all single excitations greater than 0.052037
|
||
|
||
Printed all double excitations greater than 0.193112
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9665 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0726 %
|
||
|
||
Double Excitation Contribution : 7.9274 %
|
||
|
||
||T1||/||T2|| : 3.4080
|
||
|
||
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 | 70 | | 0.670626 |
|
||
| 3 6 | 1 1 | 55 | | 0.670627 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.118257 |
|
||
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.118257 |
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | -0.089020 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.089020 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9712
|
||
|
||
Printed all single excitations greater than 0.191909
|
||
|
||
Printed all double excitations greater than 0.056311
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101788
|
||
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 0.3068510175 8.3498409338
|
||
2 0.6872253871 18.7003540463
|
||
3 0.7893295652 21.4787500677
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -199.003387731240622
|
||
@@ 8 2 -198.623013361725071
|
||
@@ 8 3 -198.520909183561571
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3498 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2786 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0753 % / 99.6461 %
|
||
|
||
||T1||/||T2|| : 0.0529
|
||
|
||
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 | 70 | | -0.030039 |
|
||
| 3 6 | 1 1 | 55 | | -0.030039 |
|
||
| 6 3 | 1 1 | 32 | | 0.017700 |
|
||
| 7 2 | 1 1 | 17 | | 0.017700 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.697283 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.697283 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9873
|
||
|
||
|
||
Printed all single excitations greater than 0.010557
|
||
|
||
|
||
Printed all double excitations greater than 0.199721
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7004 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.1458 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1055 % / 96.7487 %
|
||
|
||
||T1||/||T2|| : 0.1802
|
||
|
||
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 | 70 | | -0.112984 |
|
||
| 3 6 | 1 1 | 55 | | 0.112984 |
|
||
| 6 3 | 1 1 | 32 | | -0.048604 |
|
||
| 7 2 | 1 1 | 17 | | 0.048604 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.662361 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.662361 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9527
|
||
|
||
|
||
Printed all single excitations greater than 0.035473
|
||
|
||
|
||
Printed all double excitations greater than 0.196829
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4788 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0825 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4244 % / 1.4931 %
|
||
|
||
||T1||/||T2|| : 7.1519
|
||
|
||
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 | 70 | | 0.684130 |
|
||
| 3 6 | 1 1 | 55 | | 0.684130 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.058496 |
|
||
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.058496 |
|
||
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.035063 |
|
||
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.035063 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
|
||
Printed all single excitations greater than 0.198073
|
||
|
||
|
||
Printed all double excitations greater than 0.027695
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 142
|
||
Number of t2 amplitudes : 54733
|
||
Total number of amplitudes in ccsd : 54875
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -199.3102387487902547
|
||
Iter. 1: Coupled cluster CC3 energy : -199.3410382432392680
|
||
Iter. 2: Coupled cluster CC3 energy : -199.3375402832797647
|
||
Iter. 3: Coupled cluster CC3 energy : -199.3412261615853254
|
||
Iter. 4: Coupled cluster CC3 energy : -199.3416530745253397
|
||
Iter. 5: Coupled cluster CC3 energy : -199.3416100645843585
|
||
Iter. 6: Coupled cluster CC3 energy : -199.3416478080383740
|
||
Iter. 7: Coupled cluster CC3 energy : -199.3416386305371759
|
||
Iter. 8: Coupled cluster CC3 energy : -199.3416291403292462
|
||
Iter. 9: Coupled cluster CC3 energy : -199.3416334407233421
|
||
Iter. 10: Coupled cluster CC3 energy : -199.3416316475586143
|
||
Iter. 11: Coupled cluster CC3 energy : -199.3416333942667791
|
||
Iter. 12: Coupled cluster CC3 energy : -199.3416334596122113
|
||
Iter. 13: Coupled cluster CC3 energy : -199.3416336868152996
|
||
Iter. 14: Coupled cluster CC3 energy : -199.3416332818984245
|
||
Iter. 15: Coupled cluster CC3 energy : -199.3416333801422695
|
||
Iter. 16: Coupled cluster CC3 energy : -199.3416334586187588
|
||
Iter. 17: Coupled cluster CC3 energy : -199.3416334917792483
|
||
Iter. 18: Coupled cluster CC3 energy : -199.3416334911737522
|
||
|
||
CC3 energy converged to within 0.10D-07 is -199.341633491174
|
||
Final 2-norm of the CC vector function: 6.30267131D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.7042855393
|
||
|
||
Total RSTAR energy: -199.3102387488
|
||
|
||
Total CC3 energy: -199.3416334912
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 54875
|
||
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= 0.656738
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1480699898 4.0291893815
|
||
2 0.1530218127 4.1639353378
|
||
3 0.5243187695 14.2674394848
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -199.193563501405919
|
||
@@ 1 2 -199.188611678477514
|
||
@@ 1 3 -198.817314721694970
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0292 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0608 %
|
||
|
||
Double Excitation Contribution : 99.9392 %
|
||
|
||
||T1||/||T2|| : 0.0247
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | -0.010099 |
|
||
| 3 3 | 1 1 | 70 | | 0.010099 |
|
||
| 6 6 | 1 1 | 113 | | 0.011239 |
|
||
| 6 6 | 5 1 | 117 | | 0.004956 |
|
||
| 7 7 | 1 1 | 128 | | -0.011239 |
|
||
| 7 7 | 5 1 | 132 | | -0.004956 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.570184 |
|
||
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.570184 |
|
||
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.387173 |
|
||
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.387173 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
Printed all single excitations greater than 0.004930
|
||
|
||
Printed all double excitations greater than 0.199939
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1639 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0842 %
|
||
|
||
Double Excitation Contribution : 99.9158 %
|
||
|
||
||T1||/||T2|| : 0.0290
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | 0.010490 |
|
||
| 3 3 | 1 1 | 70 | | 0.010490 |
|
||
| 5 5 | 1 1 | 85 | | 0.013913 |
|
||
| 6 6 | 1 1 | 113 | | -0.011502 |
|
||
| 7 7 | 1 1 | 128 | | -0.011502 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.555791 |
|
||
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.555791 |
|
||
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.406931 |
|
||
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.406931 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9745
|
||
|
||
Printed all single excitations greater than 0.005805
|
||
|
||
Printed all double excitations greater than 0.199916
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2674 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.2312 %
|
||
|
||
Double Excitation Contribution : 91.7688 %
|
||
|
||
||T1||/||T2|| : 0.2995
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 29 | | -0.113145 |
|
||
| 1 1 | 4 2 | 31 | | -0.093524 |
|
||
| 5 5 | 1 1 | 85 | | -0.230800 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.197278 |
|
||
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.197278 |
|
||
| 5 5 1 1 | 1 1 2 2 | 29 29 | 27730 | -0.756669 |
|
||
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.301575 |
|
||
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.301575 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9524
|
||
|
||
Printed all single excitations greater than 0.057380
|
||
|
||
Printed all double excitations greater than 0.191592
|
||
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= 0.524319
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.151940 4.134493
|
||
2 0.156760 4.265662
|
||
3 0.529728 14.414633
|
||
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= 0.529728
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.151786 4.130317
|
||
2 0.156614 4.261692
|
||
3 0.529517 14.408884
|
||
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= 0.529517
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.151792 4.130477
|
||
2 0.156620 4.261847
|
||
3 0.529524 14.409072
|
||
|
||
Converged root to diff. -0.000007 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -198.812109832957219
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1305 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0622 %
|
||
|
||
Double Excitation Contribution : 99.9378 %
|
||
|
||
||T1||/||T2|| : 0.0250
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | -0.010281 |
|
||
| 3 3 | 1 1 | 70 | | 0.010281 |
|
||
| 6 6 | 1 1 | 113 | | 0.011394 |
|
||
| 7 7 | 1 1 | 128 | | -0.011394 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.568927 |
|
||
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.568927 |
|
||
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.388793 |
|
||
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.388793 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
Printed all single excitations greater than 0.004990
|
||
|
||
Printed all double excitations greater than 0.199938
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2618 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0858 %
|
||
|
||
Double Excitation Contribution : 99.9142 %
|
||
|
||
||T1||/||T2|| : 0.0293
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | 0.010671 |
|
||
| 3 3 | 1 1 | 70 | | 0.010671 |
|
||
| 5 5 | 1 1 | 85 | | 0.013916 |
|
||
| 6 6 | 1 1 | 113 | | -0.011659 |
|
||
| 7 7 | 1 1 | 128 | | -0.011659 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.555053 |
|
||
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.555053 |
|
||
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.407748 |
|
||
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.407748 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
Printed all single excitations greater than 0.005857
|
||
|
||
Printed all double excitations greater than 0.199914
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4091 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.4991 %
|
||
|
||
Double Excitation Contribution : 91.5009 %
|
||
|
||
||T1||/||T2|| : 0.3048
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 29 | | -0.116053 |
|
||
| 1 1 | 4 2 | 31 | | -0.095251 |
|
||
| 5 5 | 1 1 | 85 | | -0.233935 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 2 | 29 29 | 27730 | -0.766524 |
|
||
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.290948 |
|
||
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.290948 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9133
|
||
|
||
Printed all single excitations greater than 0.058306
|
||
|
||
Printed all double excitations greater than 0.191312
|
||
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= 0.156620
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.161551 4.396036
|
||
2 0.166090 4.519547
|
||
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= 0.166090
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.161322 4.389787
|
||
2 0.165868 4.513491
|
||
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= 0.165868
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.161327 4.389931
|
||
2 0.165873 4.513632
|
||
|
||
Converged root to diff. -0.000005 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -199.175760562970737
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3899 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0660 %
|
||
|
||
Double Excitation Contribution : 99.9340 %
|
||
|
||
||T1||/||T2|| : 0.0257
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | -0.010719 |
|
||
| 3 3 | 1 1 | 70 | | 0.010719 |
|
||
| 6 6 | 1 1 | 113 | | 0.011775 |
|
||
| 7 7 | 1 1 | 128 | | -0.011775 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.566157 |
|
||
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.566157 |
|
||
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.392314 |
|
||
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.392314 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
Printed all single excitations greater than 0.005136
|
||
|
||
Printed all double excitations greater than 0.199934
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5136 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0896 %
|
||
|
||
Double Excitation Contribution : 99.9104 %
|
||
|
||
||T1||/||T2|| : 0.0299
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | 0.011106 |
|
||
| 3 3 | 1 1 | 70 | | 0.011106 |
|
||
| 5 5 | 1 1 | 85 | | 0.013981 |
|
||
| 6 6 | 1 1 | 113 | | -0.012007 |
|
||
| 7 7 | 1 1 | 128 | | -0.012007 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.553399 |
|
||
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.553399 |
|
||
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.409570 |
|
||
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.409570 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9740
|
||
|
||
Printed all single excitations greater than 0.005986
|
||
|
||
Printed all double excitations greater than 0.199910
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.161327
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.161436 4.392899
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.161436
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.161433 4.392828
|
||
|
||
Converged root to diff. 0.000003 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -199.180200017234313
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3928 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0660 %
|
||
|
||
Double Excitation Contribution : 99.9340 %
|
||
|
||
||T1||/||T2|| : 0.0257
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | -0.010726 |
|
||
| 3 3 | 1 1 | 70 | | 0.010726 |
|
||
| 6 6 | 1 1 | 113 | | 0.011783 |
|
||
| 7 7 | 1 1 | 128 | | -0.011783 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.566152 |
|
||
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.566152 |
|
||
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.392319 |
|
||
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.392319 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
Printed all single excitations greater than 0.005139
|
||
|
||
Printed all double excitations greater than 0.199934
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 109608
|
||
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= 0.836521
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7899209934 21.4948436473
|
||
2 0.7982993302 21.7228297890
|
||
3 0.8109909949 22.0681875523
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.551712497758814
|
||
@@ 1 2 -198.543334160959802
|
||
@@ 1 3 -198.530642496300857
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4948 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 76.0943 %
|
||
|
||
Double Excitation Contribution (+/-): 7.9425 % / 15.9632 %
|
||
|
||
||T1||/||T2|| : 1.7841
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | 0.339214 |
|
||
| 3 3 | 1 1 | 70 | | 0.339214 |
|
||
| 5 5 | 1 1 | 85 | | 0.648277 |
|
||
| 6 6 | 1 1 | 113 | | 0.177241 |
|
||
| 7 7 | 1 1 | 128 | | 0.177241 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | 0.190651 |
|
||
| 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | -0.159989 |
|
||
| 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | 0.190651 |
|
||
| 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | -0.159989 |
|
||
| 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | -0.180297 |
|
||
| 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | -0.180297 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9498
|
||
|
||
|
||
Printed all single excitations greater than 0.174464
|
||
|
||
|
||
Printed all double excitations greater than 0.097787
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7228 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 81.4840 %
|
||
|
||
Double Excitation Contribution (+/-): 4.1774 % / 14.3386 %
|
||
|
||
||T1||/||T2|| : 2.0978
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | 0.540763 |
|
||
| 3 3 | 1 1 | 70 | | 0.540763 |
|
||
| 5 5 | 1 1 | 85 | | 0.234844 |
|
||
| 6 6 | 1 1 | 113 | | 0.278098 |
|
||
| 7 7 | 1 1 | 128 | | 0.278098 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | -0.133091 |
|
||
| 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | 0.166879 |
|
||
| 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | -0.133091 |
|
||
| 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | 0.166879 |
|
||
| 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | 0.162980 |
|
||
| 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | 0.162980 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9690
|
||
|
||
|
||
Printed all single excitations greater than 0.180537
|
||
|
||
|
||
Printed all double excitations greater than 0.086060
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0682 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8723 %
|
||
|
||
Double Excitation Contribution (+/-): 1.4319 % / 4.6959 %
|
||
|
||
||T1||/||T2|| : 3.9140
|
||
|
||
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 | 28 | | 0.642977 |
|
||
| 2 2 | 1 1 | 55 | | 0.269676 |
|
||
| 3 3 | 1 1 | 70 | | 0.269676 |
|
||
| 5 5 | 1 1 | 85 | | -0.565044 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | 0.071253 |
|
||
| 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | 0.071253 |
|
||
| 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | -0.099405 |
|
||
| 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | 0.071012 |
|
||
| 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | -0.079395 |
|
||
| 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | -0.079395 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9570
|
||
|
||
|
||
Printed all single excitations greater than 0.193775
|
||
|
||
|
||
Printed all double excitations greater than 0.049508
|
||
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= 0.810991
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.790403 21.507949
|
||
2 0.798701 21.733764
|
||
3 0.811199 22.073854
|
||
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= 0.811199
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.790399 21.507864
|
||
2 0.798699 21.733693
|
||
3 0.811198 22.073823
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -198.530435384850591
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5079 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 78.7955 %
|
||
|
||
Double Excitation Contribution (+/-): 7.0130 % / 14.1915 %
|
||
|
||
||T1||/||T2|| : 1.9277
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | 0.354421 |
|
||
| 3 3 | 1 1 | 70 | | 0.354421 |
|
||
| 5 5 | 1 1 | 85 | | 0.648035 |
|
||
| 6 6 | 1 1 | 113 | | 0.185123 |
|
||
| 7 7 | 1 1 | 128 | | 0.185123 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | 0.178582 |
|
||
| 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | -0.147748 |
|
||
| 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | 0.178582 |
|
||
| 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | -0.147748 |
|
||
| 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | -0.167384 |
|
||
| 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | -0.167384 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9504
|
||
|
||
|
||
Printed all single excitations greater than 0.177534
|
||
|
||
|
||
Printed all double excitations greater than 0.092097
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7337 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 79.7762 %
|
||
|
||
Double Excitation Contribution (+/-): 4.7094 % / 15.5144 %
|
||
|
||
||T1||/||T2|| : 1.9861
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | 0.540271 |
|
||
| 3 3 | 1 1 | 70 | | 0.540271 |
|
||
| 5 5 | 1 1 | 85 | | 0.198057 |
|
||
| 6 6 | 1 1 | 113 | | 0.277550 |
|
||
| 7 7 | 1 1 | 128 | | 0.277550 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | -0.142175 |
|
||
| 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | 0.175131 |
|
||
| 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | -0.142175 |
|
||
| 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | 0.175131 |
|
||
| 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | 0.171776 |
|
||
| 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | 0.171776 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9684
|
||
|
||
|
||
Printed all single excitations greater than 0.178635
|
||
|
||
|
||
Printed all double excitations greater than 0.089942
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0738 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5909 %
|
||
|
||
Double Excitation Contribution (+/-): 1.5219 % / 4.8872 %
|
||
|
||
||T1||/||T2|| : 3.8214
|
||
|
||
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 | 28 | | 0.643827 |
|
||
| 2 2 | 1 1 | 55 | | 0.265907 |
|
||
| 3 3 | 1 1 | 70 | | 0.265907 |
|
||
| 5 5 | 1 1 | 85 | | -0.566106 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | 0.074374 |
|
||
| 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | -0.053004 |
|
||
| 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | 0.074374 |
|
||
| 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | -0.053004 |
|
||
| 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | -0.099476 |
|
||
| 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | 0.071073 |
|
||
| 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | -0.082923 |
|
||
| 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | -0.082923 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9601
|
||
|
||
|
||
Printed all single excitations greater than 0.193485
|
||
|
||
|
||
Printed all double excitations greater than 0.050633
|
||
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= 0.798699
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.790621 21.513886
|
||
2 0.798902 21.739236
|
||
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= 0.798902
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.790618 21.513821
|
||
2 0.798900 21.739186
|
||
|
||
Converged root to diff. 0.000002 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -198.542733081389656
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5138 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 80.0044 %
|
||
|
||
Double Excitation Contribution (+/-): 6.5897 % / 13.4058 %
|
||
|
||
||T1||/||T2|| : 2.0003
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | 0.361380 |
|
||
| 3 3 | 1 1 | 70 | | 0.361380 |
|
||
| 5 5 | 1 1 | 85 | | 0.647483 |
|
||
| 6 6 | 1 1 | 113 | | 0.188775 |
|
||
| 7 7 | 1 1 | 128 | | 0.188775 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | 0.172819 |
|
||
| 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | -0.142006 |
|
||
| 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | 0.172819 |
|
||
| 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | -0.142006 |
|
||
| 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | 0.089582 |
|
||
| 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | -0.161341 |
|
||
| 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | -0.161341 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9549
|
||
|
||
|
||
Printed all single excitations greater than 0.178890
|
||
|
||
|
||
Printed all double excitations greater than 0.089433
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7392 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 78.9181 %
|
||
|
||
Double Excitation Contribution (+/-): 4.9846 % / 16.0974 %
|
||
|
||
||T1||/||T2|| : 1.9348
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | 0.539661 |
|
||
| 3 3 | 1 1 | 70 | | 0.539661 |
|
||
| 5 5 | 1 1 | 85 | | 0.179023 |
|
||
| 6 6 | 1 1 | 113 | | 0.277013 |
|
||
| 7 7 | 1 1 | 128 | | 0.277013 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | -0.146656 |
|
||
| 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | 0.179013 |
|
||
| 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | -0.146656 |
|
||
| 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | 0.179013 |
|
||
| 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | 0.175984 |
|
||
| 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | 0.175984 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9680
|
||
|
||
|
||
Printed all single excitations greater than 0.177672
|
||
|
||
|
||
Printed all double excitations greater than 0.091830
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.790618
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.790757 21.517593
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.790757
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.790756 21.517575
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -198.550877125970516
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5176 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 80.7826 %
|
||
|
||
Double Excitation Contribution (+/-): 6.3202 % / 12.8972 %
|
||
|
||
||T1||/||T2|| : 2.0503
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | 0.365688 |
|
||
| 3 3 | 1 1 | 70 | | 0.365688 |
|
||
| 5 5 | 1 1 | 85 | | 0.647203 |
|
||
| 6 6 | 1 1 | 113 | | 0.190975 |
|
||
| 7 7 | 1 1 | 128 | | 0.190975 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | 0.169038 |
|
||
| 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | -0.138149 |
|
||
| 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | 0.169038 |
|
||
| 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | -0.138149 |
|
||
| 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | 0.089543 |
|
||
| 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | -0.157280 |
|
||
| 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | -0.157280 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9550
|
||
|
||
|
||
Printed all single excitations greater than 0.179758
|
||
|
||
|
||
Printed all double excitations greater than 0.087675
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
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= 0.762418
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0669108895 1.8207379221
|
||
2 0.5191590425 14.1270361722
|
||
3 0.7582511850 20.6330643237
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -199.274722601671954
|
||
@@ 2 2 -198.822474448648052
|
||
@@ 2 3 -198.583382306135348
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.8207 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 80.1575 %
|
||
|
||
Double Excitation Contribution : 19.8425 %
|
||
|
||
||T1||/||T2|| : 2.0099
|
||
|
||
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 | 81 | | 0.888931 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.412409 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
Printed all single excitations greater than 0.179061
|
||
|
||
Printed all double excitations greater than 0.089090
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1270 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.6188 %
|
||
|
||
Double Excitation Contribution : 84.3812 %
|
||
|
||
||T1||/||T2|| : 0.4302
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 32 | | -0.084366 |
|
||
| 5 6 | 1 1 | 81 | | 0.375363 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | -0.878698 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9592
|
||
|
||
Printed all single excitations greater than 0.079041
|
||
|
||
Printed all double excitations greater than 0.183719
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6331 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.1854 %
|
||
|
||
Double Excitation Contribution : 11.8146 %
|
||
|
||
||T1||/||T2|| : 2.7321
|
||
|
||
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 | 31 | | 0.800971 |
|
||
| 5 6 | 2 1 | 82 | | 0.482632 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | 0.139962 |
|
||
| 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.203927 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9673
|
||
|
||
Printed all single excitations greater than 0.187814
|
||
|
||
Printed all double excitations greater than 0.068745
|
||
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= 0.758251
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.066936 1.821421
|
||
2 0.519308 14.131083
|
||
3 0.758258 20.633240
|
||
|
||
Converged root to diff. -0.000006 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -198.583375832589269
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.8214 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 80.1660 %
|
||
|
||
Double Excitation Contribution : 19.8340 %
|
||
|
||
||T1||/||T2|| : 2.0104
|
||
|
||
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 | 81 | | 0.888979 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.412306 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
Printed all single excitations greater than 0.179071
|
||
|
||
Printed all double excitations greater than 0.089071
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1311 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.6152 %
|
||
|
||
Double Excitation Contribution : 84.3848 %
|
||
|
||
||T1||/||T2|| : 0.4302
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 32 | | -0.084392 |
|
||
| 5 6 | 1 1 | 81 | | 0.375306 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | -0.878705 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9592
|
||
|
||
Printed all single excitations greater than 0.079032
|
||
|
||
Printed all double excitations greater than 0.183722
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6332 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.1912 %
|
||
|
||
Double Excitation Contribution : 11.8088 %
|
||
|
||
||T1||/||T2|| : 2.7328
|
||
|
||
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 | 31 | | 0.801016 |
|
||
| 5 6 | 2 1 | 82 | | 0.482620 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | 0.139938 |
|
||
| 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.203858 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9673
|
||
|
||
Printed all single excitations greater than 0.187820
|
||
|
||
Printed all double excitations greater than 0.068728
|
||
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= 0.519308
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.068316 1.858962
|
||
2 0.527295 14.348434
|
||
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= 0.527295
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.068270 1.857725
|
||
2 0.527048 14.341703
|
||
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= 0.527048
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.068272 1.857784
|
||
2 0.527054 14.341862
|
||
|
||
Converged root to diff. -0.000006 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -198.814579748747377
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.8578 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 80.6120 %
|
||
|
||
Double Excitation Contribution : 19.3880 %
|
||
|
||
||T1||/||T2|| : 2.0391
|
||
|
||
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 | 81 | | 0.891477 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.407133 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9800
|
||
|
||
Printed all single excitations greater than 0.179568
|
||
|
||
Printed all double excitations greater than 0.088064
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3419 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.4529 %
|
||
|
||
Double Excitation Contribution : 84.5471 %
|
||
|
||
||T1||/||T2|| : 0.4275
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 32 | | -0.086303 |
|
||
| 5 6 | 1 1 | 81 | | 0.372297 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | -0.878800 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9583
|
||
|
||
Printed all single excitations greater than 0.078620
|
||
|
||
Printed all double excitations greater than 0.183899
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.068272
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.070589 1.920832
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.070589
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.070579 1.920551
|
||
|
||
Converged root to diff. 0.000010 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -199.271054529577839
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.9206 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 81.3172 %
|
||
|
||
Double Excitation Contribution : 18.6828 %
|
||
|
||
||T1||/||T2|| : 2.0863
|
||
|
||
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 | 81 | | 0.895412 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.398805 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
Printed all single excitations greater than 0.180352
|
||
|
||
Printed all double excitations greater than 0.086447
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
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= 0.729593
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0430991495 1.1727875171
|
||
2 0.4448983184 12.1062990755
|
||
3 0.7235732536 19.6894298078
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -199.298534341638089
|
||
@@ 2 2 -198.896735172805819
|
||
@@ 2 3 -198.618060237572564
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.1728 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8052 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1671 % / 4.0277 %
|
||
|
||
||T1||/||T2|| : 4.7790
|
||
|
||
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 | 81 | | 0.969583 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.178330 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
|
||
Printed all single excitations greater than 0.195760
|
||
|
||
|
||
Printed all double excitations greater than 0.040962
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1063 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 30.0683 %
|
||
|
||
Double Excitation Contribution (+/-): 2.9486 % / 66.9831 %
|
||
|
||
||T1||/||T2|| : 0.6557
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 32 | | -0.144742 |
|
||
| 5 6 | 1 1 | 81 | | 0.506845 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | 0.788493 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9485
|
||
|
||
|
||
Printed all single excitations greater than 0.109669
|
||
|
||
|
||
Printed all double excitations greater than 0.167250
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6894 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8895 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4082 % / 3.7023 %
|
||
|
||
||T1||/||T2|| : 4.8299
|
||
|
||
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 | 31 | | -0.783142 |
|
||
| 5 6 | 2 1 | 82 | | -0.572961 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 5 15 2 1 | 20 99 | (-) 11388 | -0.112852 |
|
||
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | -0.064899 |
|
||
| 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | 0.081845 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
|
||
Printed all single excitations greater than 0.195846
|
||
|
||
|
||
Printed all double excitations greater than 0.040549
|
||
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= 0.723573
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.043120 1.173344
|
||
2 0.445126 12.112507
|
||
3 0.723581 19.689635
|
||
|
||
Converged root to diff. -0.000008 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -198.618052700333664
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.1733 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8080 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1671 % / 4.0249 %
|
||
|
||
||T1||/||T2|| : 4.7807
|
||
|
||
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 | 81 | | 0.969598 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.178251 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
|
||
Printed all single excitations greater than 0.195763
|
||
|
||
|
||
Printed all double excitations greater than 0.040949
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1125 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 30.0649 %
|
||
|
||
Double Excitation Contribution (+/-): 2.9489 % / 66.9862 %
|
||
|
||
||T1||/||T2|| : 0.6557
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 32 | | -0.144834 |
|
||
| 5 6 | 1 1 | 81 | | 0.506769 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | 0.788486 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9484
|
||
|
||
|
||
Printed all single excitations greater than 0.109663
|
||
|
||
|
||
Printed all double excitations greater than 0.167254
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6896 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8920 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4079 % / 3.7001 %
|
||
|
||
||T1||/||T2|| : 4.8314
|
||
|
||
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 | 31 | | -0.783170 |
|
||
| 5 6 | 2 1 | 82 | | -0.572947 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 5 15 2 1 | 20 99 | (-) 11388 | -0.112823 |
|
||
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | -0.064879 |
|
||
| 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | 0.081807 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
|
||
Printed all single excitations greater than 0.195849
|
||
|
||
|
||
Printed all double excitations greater than 0.040536
|
||
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= 0.445126
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.044308 1.205682
|
||
2 0.454831 12.376594
|
||
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= 0.454831
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.044270 1.204658
|
||
2 0.454519 12.368100
|
||
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= 0.454519
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.044271 1.204674
|
||
2 0.454529 12.368361
|
||
|
||
Converged root to diff. -0.000010 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -198.887104586885471
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.2047 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9303 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1665 % / 3.9032 %
|
||
|
||
||T1||/||T2|| : 4.8551
|
||
|
||
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 | 81 | | 0.970254 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.175149 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
|
||
Printed all single excitations greater than 0.195888
|
||
|
||
|
||
Printed all double excitations greater than 0.040347
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3684 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 29.9029 %
|
||
|
||
Double Excitation Contribution (+/-): 2.9605 % / 67.1366 %
|
||
|
||
||T1||/||T2|| : 0.6531
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 32 | | -0.149110 |
|
||
| 5 6 | 1 1 | 81 | | 0.503049 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | 0.788459 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9471
|
||
|
||
|
||
Printed all single excitations greater than 0.109367
|
||
|
||
|
||
Printed all double excitations greater than 0.167448
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.044271
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.045818 1.246765
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.045818
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.045817 1.246745
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -199.295816460535804
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.2467 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0763 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1658 % / 3.7579 %
|
||
|
||
||T1||/||T2|| : 4.9484
|
||
|
||
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 | 81 | | 0.971033 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.171357 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
|
||
Printed all single excitations greater than 0.196037
|
||
|
||
|
||
Printed all double excitations greater than 0.039617
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
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= 0.762418
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0669108895 1.8207379221
|
||
2 0.5191590425 14.1270361722
|
||
3 0.7582511850 20.6330643237
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -199.274722601671954
|
||
@@ 3 2 -198.822474448648052
|
||
@@ 3 3 -198.583382306135348
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.8207 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 80.1575 %
|
||
|
||
Double Excitation Contribution : 19.8425 %
|
||
|
||
||T1||/||T2|| : 2.0099
|
||
|
||
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 | 89 | | 0.888931 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.412409 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
Printed all single excitations greater than 0.179061
|
||
|
||
Printed all double excitations greater than 0.089090
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1270 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.6188 %
|
||
|
||
Double Excitation Contribution : 84.3812 %
|
||
|
||
||T1||/||T2|| : 0.4302
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 40 | | -0.084366 |
|
||
| 5 7 | 1 1 | 89 | | 0.375363 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | -0.878698 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9592
|
||
|
||
Printed all single excitations greater than 0.079041
|
||
|
||
Printed all double excitations greater than 0.183719
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6331 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.1854 %
|
||
|
||
Double Excitation Contribution : 11.8146 %
|
||
|
||
||T1||/||T2|| : 2.7321
|
||
|
||
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 | 39 | | 0.800971 |
|
||
| 5 7 | 2 1 | 90 | | 0.482632 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | 0.139962 |
|
||
| 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.203927 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9673
|
||
|
||
Printed all single excitations greater than 0.187814
|
||
|
||
Printed all double excitations greater than 0.068745
|
||
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= 0.758251
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.066936 1.821421
|
||
2 0.519308 14.131083
|
||
3 0.758258 20.633240
|
||
|
||
Converged root to diff. -0.000006 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -198.583375832589269
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.8214 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 80.1660 %
|
||
|
||
Double Excitation Contribution : 19.8340 %
|
||
|
||
||T1||/||T2|| : 2.0104
|
||
|
||
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 | 89 | | 0.888979 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.412306 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
Printed all single excitations greater than 0.179071
|
||
|
||
Printed all double excitations greater than 0.089071
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1311 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.6152 %
|
||
|
||
Double Excitation Contribution : 84.3848 %
|
||
|
||
||T1||/||T2|| : 0.4302
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 40 | | -0.084392 |
|
||
| 5 7 | 1 1 | 89 | | 0.375306 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | -0.878705 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9592
|
||
|
||
Printed all single excitations greater than 0.079032
|
||
|
||
Printed all double excitations greater than 0.183722
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6332 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.1912 %
|
||
|
||
Double Excitation Contribution : 11.8088 %
|
||
|
||
||T1||/||T2|| : 2.7328
|
||
|
||
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 | 39 | | 0.801016 |
|
||
| 5 7 | 2 1 | 90 | | 0.482620 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | 0.139938 |
|
||
| 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.203858 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9673
|
||
|
||
Printed all single excitations greater than 0.187820
|
||
|
||
Printed all double excitations greater than 0.068728
|
||
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= 0.519308
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.068316 1.858962
|
||
2 0.527295 14.348434
|
||
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= 0.527295
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.068270 1.857725
|
||
2 0.527048 14.341703
|
||
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= 0.527048
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.068272 1.857784
|
||
2 0.527054 14.341862
|
||
|
||
Converged root to diff. -0.000006 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -198.814579748747377
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.8578 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 80.6120 %
|
||
|
||
Double Excitation Contribution : 19.3880 %
|
||
|
||
||T1||/||T2|| : 2.0391
|
||
|
||
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 | 89 | | 0.891477 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.407133 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9800
|
||
|
||
Printed all single excitations greater than 0.179568
|
||
|
||
Printed all double excitations greater than 0.088064
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3419 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.4529 %
|
||
|
||
Double Excitation Contribution : 84.5471 %
|
||
|
||
||T1||/||T2|| : 0.4275
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 40 | | -0.086303 |
|
||
| 5 7 | 1 1 | 89 | | 0.372297 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | -0.878800 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9583
|
||
|
||
Printed all single excitations greater than 0.078620
|
||
|
||
Printed all double excitations greater than 0.183899
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.068272
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.070589 1.920832
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.070589
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.070579 1.920551
|
||
|
||
Converged root to diff. 0.000010 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -199.271054529577810
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.9206 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 81.3172 %
|
||
|
||
Double Excitation Contribution : 18.6828 %
|
||
|
||
||T1||/||T2|| : 2.0863
|
||
|
||
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 | 89 | | 0.895412 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.398805 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
Printed all single excitations greater than 0.180352
|
||
|
||
Printed all double excitations greater than 0.086447
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
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= 0.729593
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0430991495 1.1727875171
|
||
2 0.4448983184 12.1062990755
|
||
3 0.7235732536 19.6894298078
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -199.298534341638089
|
||
@@ 3 2 -198.896735172805819
|
||
@@ 3 3 -198.618060237572536
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.1728 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8052 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1671 % / 4.0277 %
|
||
|
||
||T1||/||T2|| : 4.7790
|
||
|
||
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 | 89 | | 0.969583 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.178330 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
|
||
Printed all single excitations greater than 0.195760
|
||
|
||
|
||
Printed all double excitations greater than 0.040962
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1063 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 30.0683 %
|
||
|
||
Double Excitation Contribution (+/-): 2.9486 % / 66.9831 %
|
||
|
||
||T1||/||T2|| : 0.6557
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 40 | | -0.144742 |
|
||
| 5 7 | 1 1 | 89 | | 0.506845 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | 0.788493 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9485
|
||
|
||
|
||
Printed all single excitations greater than 0.109669
|
||
|
||
|
||
Printed all double excitations greater than 0.167250
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6894 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8895 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4082 % / 3.7023 %
|
||
|
||
||T1||/||T2|| : 4.8299
|
||
|
||
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 | 39 | | -0.783142 |
|
||
| 5 7 | 2 1 | 90 | | -0.572961 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 7 5 | 24 24 1 1 | 112 108 | (-) 12524 | -0.112852 |
|
||
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | -0.064899 |
|
||
| 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | 0.081845 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
|
||
Printed all single excitations greater than 0.195846
|
||
|
||
|
||
Printed all double excitations greater than 0.040549
|
||
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= 0.723573
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.043120 1.173344
|
||
2 0.445126 12.112507
|
||
3 0.723581 19.689635
|
||
|
||
Converged root to diff. -0.000008 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -198.618052700333664
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.1733 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8080 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1671 % / 4.0249 %
|
||
|
||
||T1||/||T2|| : 4.7807
|
||
|
||
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 | 89 | | 0.969598 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.178251 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
|
||
Printed all single excitations greater than 0.195763
|
||
|
||
|
||
Printed all double excitations greater than 0.040949
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1125 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 30.0649 %
|
||
|
||
Double Excitation Contribution (+/-): 2.9489 % / 66.9862 %
|
||
|
||
||T1||/||T2|| : 0.6557
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 40 | | -0.144834 |
|
||
| 5 7 | 1 1 | 89 | | 0.506769 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | 0.788486 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9484
|
||
|
||
|
||
Printed all single excitations greater than 0.109663
|
||
|
||
|
||
Printed all double excitations greater than 0.167254
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6896 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8920 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4079 % / 3.7001 %
|
||
|
||
||T1||/||T2|| : 4.8314
|
||
|
||
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 | 39 | | -0.783170 |
|
||
| 5 7 | 2 1 | 90 | | -0.572947 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 7 5 | 24 24 1 1 | 112 108 | (-) 12524 | -0.112823 |
|
||
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | -0.064879 |
|
||
| 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | 0.081807 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
|
||
Printed all single excitations greater than 0.195849
|
||
|
||
|
||
Printed all double excitations greater than 0.040536
|
||
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= 0.445126
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.044308 1.205682
|
||
2 0.454831 12.376594
|
||
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= 0.454831
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.044270 1.204658
|
||
2 0.454519 12.368100
|
||
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= 0.454519
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.044271 1.204674
|
||
2 0.454529 12.368361
|
||
|
||
Converged root to diff. -0.000010 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -198.887104586885471
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.2047 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9303 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1665 % / 3.9032 %
|
||
|
||
||T1||/||T2|| : 4.8551
|
||
|
||
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 | 89 | | 0.970254 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.175149 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
|
||
Printed all single excitations greater than 0.195888
|
||
|
||
|
||
Printed all double excitations greater than 0.040347
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3684 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 29.9029 %
|
||
|
||
Double Excitation Contribution (+/-): 2.9605 % / 67.1366 %
|
||
|
||
||T1||/||T2|| : 0.6531
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 40 | | -0.149110 |
|
||
| 5 7 | 1 1 | 89 | | 0.503049 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | 0.788459 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9471
|
||
|
||
|
||
Printed all single excitations greater than 0.109367
|
||
|
||
|
||
Printed all double excitations greater than 0.167448
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.044271
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.045818 1.246765
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.045818
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.045817 1.246745
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -199.295816460535775
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.2467 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0763 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1658 % / 3.7579 %
|
||
|
||
||T1||/||T2|| : 4.9484
|
||
|
||
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 | 89 | | 0.971033 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.171357 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
|
||
Printed all single excitations greater than 0.196037
|
||
|
||
|
||
Printed all double excitations greater than 0.039617
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 50936
|
||
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= 0.859345
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1416329241 3.8540279157
|
||
2 0.5163887868 14.0516536802
|
||
3 0.8076917562 21.9784107003
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -199.200000567029434
|
||
@@ 4 2 -198.825244704340605
|
||
@@ 4 3 -198.533941735005811
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8540 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0297 %
|
||
|
||
Double Excitation Contribution : 99.9703 %
|
||
|
||
||T1||/||T2|| : 0.0173
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | -0.006993 |
|
||
| 3 2 | 1 1 | 17 | | -0.006993 |
|
||
| 6 7 | 1 1 | 70 | | 0.007832 |
|
||
| 6 7 | 5 1 | 74 | | 0.003552 |
|
||
| 7 6 | 1 1 | 55 | | 0.007832 |
|
||
| 7 6 | 5 1 | 59 | | 0.003552 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.819686 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.549778 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9871
|
||
|
||
Printed all single excitations greater than 0.003450
|
||
|
||
Printed all double excitations greater than 0.199970
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0517 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0768 %
|
||
|
||
Double Excitation Contribution : 99.9232 %
|
||
|
||
||T1||/||T2|| : 0.0277
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | -0.015781 |
|
||
| 3 2 | 1 1 | 17 | | -0.015781 |
|
||
| 6 7 | 1 1 | 70 | | -0.008440 |
|
||
| 7 6 | 1 1 | 55 | | -0.008440 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.543857 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.811828 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
Printed all single excitations greater than 0.005542
|
||
|
||
Printed all double excitations greater than 0.199923
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9784 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1734 %
|
||
|
||
Double Excitation Contribution : 99.8266 %
|
||
|
||
||T1||/||T2|| : 0.0417
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | 0.024946 |
|
||
| 3 2 | 1 1 | 17 | | -0.024946 |
|
||
| 6 7 | 1 1 | 70 | | 0.014811 |
|
||
| 7 6 | 1 1 | 55 | | -0.014811 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 6 2 | 1 9 1 1 | 81 39 | 4489 | 0.472646 |
|
||
| 4 5 2 6 | 1 9 1 1 | 31 89 | 10239 | -0.472646 |
|
||
| 4 5 6 2 | 1 9 1 1 | 82 39 | 29874 | 0.494010 |
|
||
| 8 1 2 6 | 1 9 1 1 | 31 90 | 35739 | -0.494010 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9678
|
||
|
||
Printed all single excitations greater than 0.008329
|
||
|
||
Printed all double excitations greater than 0.199827
|
||
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= 0.807692
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.143339 3.900462
|
||
2 0.520972 14.176366
|
||
3 0.809548 22.028922
|
||
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= 0.809548
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.143279 3.898816
|
||
2 0.520810 14.171974
|
||
3 0.809482 22.027137
|
||
|
||
Converged root to diff. 0.000066 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -198.532151089389771
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8988 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0301 %
|
||
|
||
Double Excitation Contribution : 99.9699 %
|
||
|
||
||T1||/||T2|| : 0.0174
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | -0.007058 |
|
||
| 3 2 | 1 1 | 17 | | -0.007058 |
|
||
| 6 7 | 1 1 | 70 | | 0.007895 |
|
||
| 6 7 | 5 1 | 74 | | 0.003550 |
|
||
| 7 6 | 1 1 | 55 | | 0.007895 |
|
||
| 7 6 | 5 1 | 59 | | 0.003550 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.818798 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.551019 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9871
|
||
|
||
Printed all single excitations greater than 0.003472
|
||
|
||
Printed all double excitations greater than 0.199970
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1720 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0804 %
|
||
|
||
Double Excitation Contribution : 99.9196 %
|
||
|
||
||T1||/||T2|| : 0.0284
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | -0.016169 |
|
||
| 3 2 | 1 1 | 17 | | -0.016169 |
|
||
| 6 7 | 1 1 | 70 | | -0.008706 |
|
||
| 7 6 | 1 1 | 55 | | -0.008706 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.544698 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.810649 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
Printed all single excitations greater than 0.005670
|
||
|
||
Printed all double excitations greater than 0.199920
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0271 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1897 %
|
||
|
||
Double Excitation Contribution : 99.8103 %
|
||
|
||
||T1||/||T2|| : 0.0436
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | 0.026208 |
|
||
| 3 2 | 1 1 | 17 | | -0.026208 |
|
||
| 6 7 | 1 1 | 70 | | 0.015353 |
|
||
| 7 6 | 1 1 | 55 | | -0.015353 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 6 2 | 1 9 1 1 | 81 39 | 4489 | 0.472928 |
|
||
| 4 5 2 6 | 1 9 1 1 | 31 89 | 10239 | -0.472928 |
|
||
| 4 5 6 2 | 1 9 1 1 | 82 39 | 29874 | 0.493563 |
|
||
| 8 1 2 6 | 1 9 1 1 | 31 90 | 35739 | -0.493563 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9677
|
||
|
||
Printed all single excitations greater than 0.008711
|
||
|
||
Printed all double excitations greater than 0.199810
|
||
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= 0.520810
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.152038 4.137176
|
||
2 0.543187 14.780857
|
||
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= 0.543187
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.151403 4.119878
|
||
2 0.541625 14.738355
|
||
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= 0.541625
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.151447 4.121091
|
||
2 0.541734 14.741345
|
||
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= 0.541734
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.151444 4.121005
|
||
2 0.541727 14.741134
|
||
|
||
Converged root to diff. 0.000008 for root 2 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -198.799906784671833
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1210 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0318 %
|
||
|
||
Double Excitation Contribution : 99.9682 %
|
||
|
||
||T1||/||T2|| : 0.0178
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | -0.007350 |
|
||
| 3 2 | 1 1 | 17 | | -0.007350 |
|
||
| 6 7 | 1 1 | 70 | | 0.008142 |
|
||
| 7 6 | 1 1 | 55 | | 0.008142 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.814844 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.556477 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9869
|
||
|
||
Printed all single excitations greater than 0.003568
|
||
|
||
Printed all double excitations greater than 0.199968
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7411 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0993 %
|
||
|
||
Double Excitation Contribution : 99.9007 %
|
||
|
||
||T1||/||T2|| : 0.0315
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | -0.018099 |
|
||
| 3 2 | 1 1 | 17 | | -0.018099 |
|
||
| 6 7 | 1 1 | 70 | | -0.009994 |
|
||
| 7 6 | 1 1 | 55 | | -0.009994 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.548279 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.805316 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
Printed all single excitations greater than 0.006303
|
||
|
||
Printed all double excitations greater than 0.199901
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.151444
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.161675 4.399402
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.161675
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.161428 4.392669
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.161428
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.161434 4.392832
|
||
|
||
Converged root to diff. -0.000006 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -199.180199864339926
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3928 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0338 %
|
||
|
||
Double Excitation Contribution : 99.9662 %
|
||
|
||
||T1||/||T2|| : 0.0184
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | -0.007679 |
|
||
| 3 2 | 1 1 | 17 | | -0.007679 |
|
||
| 6 7 | 1 1 | 70 | | 0.008434 |
|
||
| 7 6 | 1 1 | 55 | | 0.008434 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.810827 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.561935 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
Printed all single excitations greater than 0.003679
|
||
|
||
Printed all double excitations greater than 0.199966
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101788
|
||
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= 0.836523
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1346737453 3.6646590252
|
||
2 0.4334241833 11.7940719779
|
||
3 0.7947092338 21.6251382965
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -199.206959745915441
|
||
@@ 4 2 -198.908209307866031
|
||
@@ 4 3 -198.546924257361525
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6647 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1135 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0783 % / 99.8082 %
|
||
|
||
||T1||/||T2|| : 0.0337
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | 0.012755 |
|
||
| 3 2 | 1 1 | 17 | | -0.012755 |
|
||
| 6 7 | 1 1 | 70 | | -0.015820 |
|
||
| 6 7 | 5 1 | 74 | | -0.007350 |
|
||
| 7 6 | 1 1 | 55 | | 0.015820 |
|
||
| 7 6 | 5 1 | 59 | | 0.007350 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.854803 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.491400 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
|
||
Printed all single excitations greater than 0.006738
|
||
|
||
|
||
Printed all double excitations greater than 0.199886
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7941 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2180 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0901 % / 99.6918 %
|
||
|
||
||T1||/||T2|| : 0.0467
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | 0.026969 |
|
||
| 3 2 | 1 1 | 17 | | -0.026969 |
|
||
| 6 7 | 1 1 | 70 | | 0.011731 |
|
||
| 7 6 | 1 1 | 55 | | -0.011731 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.485435 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.847857 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
|
||
Printed all single excitations greater than 0.009339
|
||
|
||
|
||
Printed all double excitations greater than 0.199782
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.6251 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0454 %
|
||
|
||
Double Excitation Contribution (+/-): 31.6232 % / 68.3314 %
|
||
|
||
||T1||/||T2|| : 0.0213
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 7 1 | 38 | | 0.004616 |
|
||
| 3 2 | 7 1 | 23 | | 0.004616 |
|
||
| 6 7 | 1 1 | 70 | | -0.012953 |
|
||
| 7 6 | 1 1 | 55 | | -0.012954 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 6 2 | 1 9 1 1 | 81 39 | (+) 4489 | 0.387208 |
|
||
| 8 1 6 2 | 1 9 1 1 | 81 39 | (-) 4489 | 0.381209 |
|
||
| 4 5 2 6 | 1 9 1 1 | 31 89 | (+) 10239 | 0.387208 |
|
||
| 4 5 2 6 | 1 9 1 1 | 31 89 | (-) 10239 | -0.381241 |
|
||
| 4 5 6 2 | 1 9 1 1 | 82 39 | (-) 29874 | 0.403624 |
|
||
| 8 1 2 6 | 1 9 1 1 | 31 90 | (-) 35739 | -0.403590 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9574
|
||
|
||
|
||
Printed all single excitations greater than 0.004263
|
||
|
||
|
||
Printed all double excitations greater than 0.199955
|
||
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= 0.794709
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.136157 3.705029
|
||
2 0.437176 11.896157
|
||
3 0.796222 21.666306
|
||
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= 0.796222
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.136104 3.703591
|
||
2 0.437042 11.892527
|
||
3 0.796168 21.664836
|
||
|
||
Converged root to diff. 0.000054 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -198.545465400901691
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7036 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1147 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0781 % / 99.8072 %
|
||
|
||
||T1||/||T2|| : 0.0339
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | 0.012854 |
|
||
| 3 2 | 1 1 | 17 | | -0.012854 |
|
||
| 6 7 | 1 1 | 70 | | -0.015923 |
|
||
| 6 7 | 5 1 | 74 | | -0.007345 |
|
||
| 7 6 | 1 1 | 55 | | 0.015923 |
|
||
| 7 6 | 5 1 | 59 | | 0.007345 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.853606 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.493385 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
|
||
Printed all single excitations greater than 0.006773
|
||
|
||
|
||
Printed all double excitations greater than 0.199885
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8925 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2256 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0902 % / 99.6843 %
|
||
|
||
||T1||/||T2|| : 0.0475
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | 0.027458 |
|
||
| 3 2 | 1 1 | 17 | | -0.027458 |
|
||
| 6 7 | 1 1 | 70 | | 0.012087 |
|
||
| 7 6 | 1 1 | 55 | | -0.012087 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.487089 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.846413 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
|
||
Printed all single excitations greater than 0.009499
|
||
|
||
|
||
Printed all double excitations greater than 0.199774
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.6648 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0471 %
|
||
|
||
Double Excitation Contribution (+/-): 31.5484 % / 68.4045 %
|
||
|
||
||T1||/||T2|| : 0.0217
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 7 1 | 38 | | 0.004621 |
|
||
| 3 2 | 7 1 | 23 | | 0.004621 |
|
||
| 6 7 | 1 1 | 70 | | -0.013271 |
|
||
| 7 6 | 1 1 | 55 | | -0.013273 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 6 2 | 1 9 1 1 | 81 39 | (+) 4489 | 0.386711 |
|
||
| 8 1 6 2 | 1 9 1 1 | 81 39 | (-) 4489 | 0.381587 |
|
||
| 4 5 2 6 | 1 9 1 1 | 31 89 | (+) 10239 | 0.386710 |
|
||
| 4 5 2 6 | 1 9 1 1 | 31 89 | (-) 10239 | -0.381624 |
|
||
| 4 5 6 2 | 1 9 1 1 | 82 39 | (-) 29874 | 0.403722 |
|
||
| 8 1 2 6 | 1 9 1 1 | 31 90 | (-) 35739 | -0.403682 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9574
|
||
|
||
|
||
Printed all single excitations greater than 0.004342
|
||
|
||
|
||
Printed all double excitations greater than 0.199953
|
||
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= 0.437042
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.147510 4.013943
|
||
2 0.464629 12.643185
|
||
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= 0.464629
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.146708 3.992136
|
||
2 0.462762 12.592391
|
||
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= 0.462762
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.146763 3.993620
|
||
2 0.462890 12.595867
|
||
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= 0.462890
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.146759 3.993519
|
||
2 0.462881 12.595629
|
||
|
||
Converged root to diff. 0.000009 for root 2 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -198.878752632386608
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9935 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1229 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0769 % / 99.8003 %
|
||
|
||
||T1||/||T2|| : 0.0351
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | 0.013541 |
|
||
| 3 2 | 1 1 | 17 | | -0.013541 |
|
||
| 6 7 | 1 1 | 70 | | -0.016586 |
|
||
| 6 7 | 5 1 | 74 | | -0.007314 |
|
||
| 7 6 | 1 1 | 55 | | 0.016586 |
|
||
| 7 6 | 5 1 | 59 | | 0.007314 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.845695 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.506241 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
|
||
Printed all single excitations greater than 0.007011
|
||
|
||
|
||
Printed all double excitations greater than 0.199877
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5956 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2846 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0902 % / 99.6252 %
|
||
|
||
||T1||/||T2|| : 0.0534
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | 0.031019 |
|
||
| 3 2 | 1 1 | 17 | | -0.031019 |
|
||
| 6 7 | 1 1 | 70 | | 0.014642 |
|
||
| 7 6 | 1 1 | 55 | | -0.014642 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.497586 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.836692 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
|
||
Printed all single excitations greater than 0.010670
|
||
|
||
|
||
Printed all double excitations greater than 0.199715
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.146759
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.155345 4.227144
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.155345
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.155128 4.221236
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.155128
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.155133 4.221386
|
||
|
||
Converged root to diff. -0.000006 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -199.186500422114847
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2214 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1291 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0760 % / 99.7948 %
|
||
|
||
||T1||/||T2|| : 0.0360
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | 0.014046 |
|
||
| 3 2 | 1 1 | 17 | | -0.014046 |
|
||
| 6 7 | 1 1 | 70 | | -0.017071 |
|
||
| 6 7 | 5 1 | 74 | | -0.007297 |
|
||
| 7 6 | 1 1 | 55 | | 0.017071 |
|
||
| 7 6 | 5 1 | 59 | | 0.007297 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.840516 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.514407 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
|
||
Printed all single excitations greater than 0.007187
|
||
|
||
|
||
Printed all double excitations greater than 0.199871
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54417
|
||
Converging for 3 roots.
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.806684
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4252291963 11.5710750387
|
||
2 0.5059650585 13.7680096031
|
||
3 0.5857050804 15.9378459771
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.916404294840191
|
||
@@ 5 2 -198.835668432694888
|
||
@@ 5 3 -198.755928410749618
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5711 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.4493 %
|
||
|
||
Double Excitation Contribution : 12.5507 %
|
||
|
||
||T1||/||T2|| : 2.6396
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.892644 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.092586 |
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.202669 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.202669 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9421
|
||
|
||
Printed all single excitations greater than 0.187029
|
||
|
||
Printed all double excitations greater than 0.070854
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7680 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0797 %
|
||
|
||
Double Excitation Contribution : 99.9203 %
|
||
|
||
||T1||/||T2|| : 0.0282
|
||
|
||
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 | 114 | | 0.015495 |
|
||
| 3 7 | 1 1 | 129 | | -0.015495 |
|
||
| 6 2 | 1 1 | 57 | | 0.009610 |
|
||
| 7 3 | 1 1 | 72 | | -0.009610 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.690168 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.690168 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
Printed all single excitations greater than 0.005646
|
||
|
||
Printed all double excitations greater than 0.199920
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9378 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.9375 %
|
||
|
||
Double Excitation Contribution : 91.0625 %
|
||
|
||
||T1||/||T2|| : 0.3133
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 1 | 1 | | 0.123694 |
|
||
| 5 1 | 1 2 | 29 | | 0.262501 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | -0.645219 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.645219 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9575
|
||
|
||
Printed all single excitations greater than 0.059791
|
||
|
||
Printed all double excitations greater than 0.190853
|
||
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= 0.585705
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.430794 11.722490
|
||
2 0.523941 14.257171
|
||
3 0.600736 16.346854
|
||
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= 0.600736
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.430455 11.713278
|
||
2 0.522817 14.226562
|
||
3 0.599792 16.321178
|
||
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= 0.599792
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.430475 11.713810
|
||
2 0.522888 14.228507
|
||
3 0.599852 16.322803
|
||
|
||
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 -198.741781489175111
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7138 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.2187 %
|
||
|
||
Double Excitation Contribution : 11.7813 %
|
||
|
||
||T1||/||T2|| : 2.7364
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.893939 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.094990 |
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.191624 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.191624 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9389
|
||
|
||
Printed all single excitations greater than 0.187850
|
||
|
||
Printed all double excitations greater than 0.068648
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2285 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0959 %
|
||
|
||
Double Excitation Contribution : 99.9041 %
|
||
|
||
||T1||/||T2|| : 0.0310
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | 0.017352 |
|
||
| 3 7 | 1 1 | 129 | | -0.017352 |
|
||
| 6 2 | 1 1 | 57 | | 0.010436 |
|
||
| 7 3 | 1 1 | 72 | | -0.010436 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.688791 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.688791 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9745
|
||
|
||
Printed all single excitations greater than 0.006194
|
||
|
||
Printed all double excitations greater than 0.199904
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3228 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.0125 %
|
||
|
||
Double Excitation Contribution : 91.9875 %
|
||
|
||
||T1||/||T2|| : 0.2951
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 1 | 1 | | 0.127362 |
|
||
| 5 1 | 1 2 | 29 | | 0.243136 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | -0.647578 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.647578 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9561
|
||
|
||
Printed all single excitations greater than 0.056613
|
||
|
||
Printed all double excitations greater than 0.191820
|
||
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= 0.522888
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.432162 11.759713
|
||
2 0.528511 14.381502
|
||
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= 0.528511
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.432042 11.756466
|
||
2 0.528110 14.370615
|
||
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= 0.528110
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.432050 11.756676
|
||
2 0.528139 14.371397
|
||
|
||
Converged root to diff. -0.000029 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -198.813494345573787
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7567 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.4383 %
|
||
|
||
Double Excitation Contribution : 11.5617 %
|
||
|
||
||T1||/||T2|| : 2.7657
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.894244 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.095689 |
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.188348 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.188348 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9380
|
||
|
||
Printed all single excitations greater than 0.188083
|
||
|
||
Printed all double excitations greater than 0.068005
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3714 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1015 %
|
||
|
||
Double Excitation Contribution : 99.8985 %
|
||
|
||
||T1||/||T2|| : 0.0319
|
||
|
||
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 | 114 | | 0.017948 |
|
||
| 3 7 | 1 1 | 129 | | -0.017948 |
|
||
| 6 2 | 1 1 | 57 | | 0.010706 |
|
||
| 7 3 | 1 1 | 72 | | -0.010706 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.688355 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.688355 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9739
|
||
|
||
Printed all single excitations greater than 0.006373
|
||
|
||
Printed all double excitations greater than 0.199898
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.432050
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.434000 11.809749
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.434000
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.433966 11.808813
|
||
|
||
Converged root to diff. 0.000034 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -198.907667596415791
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8088 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.6932 %
|
||
|
||
Double Excitation Contribution : 11.3068 %
|
||
|
||
||T1||/||T2|| : 2.8008
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.894507 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.096498 |
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.184449 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.184449 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9367
|
||
|
||
Printed all single excitations greater than 0.188354
|
||
|
||
Printed all double excitations greater than 0.067251
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108691
|
||
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= 0.307981
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0976149093 2.6562368019
|
||
2 0.1705297342 4.6403501172
|
||
3 0.1719184143 4.6781380243
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -199.244018581862804
|
||
@@ 5 2 -199.171103756948781
|
||
@@ 5 3 -199.169715076871654
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.6562 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4259 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1137 % / 0.4603 %
|
||
|
||
||T1||/||T2|| : 13.1606
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.985919 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003139 |
|
||
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.008962 |
|
||
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.008882 |
|
||
| 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | 0.009537 |
|
||
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.009025 |
|
||
| 5 1 1 1 | 5 1 2 1 | 33 1 | (-) 33 | 0.004504 |
|
||
| 5 1 1 1 | 9 1 2 1 | 37 1 | (-) 37 | 0.005564 |
|
||
| 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | 0.005676 |
|
||
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | 0.008235 |
|
||
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | 0.009970 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | 0.011168 |
|
||
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | -0.006064 |
|
||
| 5 1 1 1 | 2 3 1 2 | 2 30 | (-) 4149 | -0.003679 |
|
||
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.004755 |
|
||
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.004755 |
|
||
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.007159 |
|
||
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.010276 |
|
||
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | 0.011687 |
|
||
| 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | 0.004971 |
|
||
| 5 1 1 1 | 20 11 2 2 | 48 38 | (-) 5339 | 0.005455 |
|
||
| 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.004705 |
|
||
| 6 1 2 1 | 5 1 1 1 | 61 1 | (-) 61 | 0.003706 |
|
||
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | 0.008235 |
|
||
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.008233 |
|
||
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.003641 |
|
||
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.003805 |
|
||
| 7 1 3 1 | 5 1 1 1 | 76 1 | (-) 76 | 0.003706 |
|
||
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.004321 |
|
||
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.003534 |
|
||
| 7 1 3 1 | 13 2 1 1 | 84 2 | (-) 227 | -0.003045 |
|
||
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003415 |
|
||
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.003744 |
|
||
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.004711 |
|
||
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003415 |
|
||
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.003744 |
|
||
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.004711 |
|
||
| 2 1 6 1 | 1 1 1 1 | 114 1 | (+) 114 | 0.003841 |
|
||
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.006672 |
|
||
| 2 1 6 1 | 6 1 1 2 | 119 28 | (+) 3980 | 0.004249 |
|
||
| 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | 0.003040 |
|
||
| 3 1 7 1 | 1 1 1 1 | 129 1 | (+) 129 | 0.003841 |
|
||
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.006672 |
|
||
| 5 2 1 2 | 28 4 1 1 | 28 58 | (-) 8179 | 0.004994 |
|
||
| 2 2 6 2 | 3 2 1 1 | 116 56 | (+) 7981 | -0.003228 |
|
||
| 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | -0.004099 |
|
||
| 2 2 6 2 | 7 2 1 1 | 120 56 | (+) 7985 | 0.003204 |
|
||
| 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | 0.003998 |
|
||
| 2 2 6 2 | 5 4 1 1 | 118 58 | (-) 8269 | 0.003307 |
|
||
| 5 3 1 3 | 13 4 1 1 | 13 73 | (-) 10309 | 0.004994 |
|
||
| 1 3 5 3 | 15 2 1 1 | 101 71 | (+) 10111 | -0.003228 |
|
||
| 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | -0.004099 |
|
||
| 1 3 5 3 | 19 2 1 1 | 105 71 | (+) 10115 | 0.003204 |
|
||
| 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | 0.003998 |
|
||
| 1 3 5 3 | 17 4 1 1 | 103 73 | (-) 10399 | 0.003307 |
|
||
| 7 5 3 5 | 15 2 1 1 | 86 86 | (-) 12241 | -0.003307 |
|
||
| 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | 0.003468 |
|
||
| 6 6 2 6 | 3 1 1 1 | 59 113 | (+) 16075 | -0.004006 |
|
||
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.005316 |
|
||
| 6 6 2 6 | 5 1 1 1 | 61 113 | (+) 16077 | -0.003744 |
|
||
| 6 6 2 6 | 5 1 1 1 | 61 113 | (-) 16077 | -0.004772 |
|
||
| 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | 0.003990 |
|
||
| 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.005109 |
|
||
| 6 6 2 6 | 4 2 1 1 | 60 114 | (+) 16219 | -0.003738 |
|
||
| 6 6 2 6 | 1 3 1 1 | 57 115 | (-) 16359 | -0.003405 |
|
||
| 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | 0.003293 |
|
||
| 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | 0.004123 |
|
||
| 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | -0.003991 |
|
||
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.004377 |
|
||
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | -0.007495 |
|
||
| 5 7 1 7 | 16 1 2 1 | 44 128 | (+) 18205 | -0.004006 |
|
||
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.005316 |
|
||
| 5 7 1 7 | 18 1 2 1 | 46 128 | (+) 18207 | -0.003744 |
|
||
| 5 7 1 7 | 18 1 2 1 | 46 128 | (-) 18207 | -0.004772 |
|
||
| 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | 0.003990 |
|
||
| 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.005109 |
|
||
| 5 7 1 7 | 17 2 2 1 | 45 129 | (+) 18349 | -0.003738 |
|
||
| 5 7 1 7 | 14 3 2 1 | 42 130 | (-) 18489 | -0.003405 |
|
||
| 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | 0.003293 |
|
||
| 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | 0.004123 |
|
||
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.004377 |
|
||
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | -0.007495 |
|
||
| 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | -0.003991 |
|
||
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.007689 |
|
||
| 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | -0.003704 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | 0.004780 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | 0.003734 |
|
||
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.009422 |
|
||
| 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | 0.003978 |
|
||
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | 0.003639 |
|
||
| 2 1 5 2 | 1 1 1 1 | 67 31 | (-) 23853 | -0.003057 |
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.013539 |
|
||
| 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | 0.004066 |
|
||
| 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | 0.003105 |
|
||
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | 0.004355 |
|
||
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.007689 |
|
||
| 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | -0.003704 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | 0.004780 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | 0.003734 |
|
||
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.009422 |
|
||
| 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | 0.003978 |
|
||
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | 0.003639 |
|
||
| 3 1 5 3 | 1 1 1 1 | 67 39 | (-) 38237 | -0.003057 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.013539 |
|
||
| 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | 0.004066 |
|
||
| 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | 0.003105 |
|
||
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | 0.004355 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
|
||
Printed all single excitations greater than 0.199425
|
||
|
||
|
||
Printed all double excitations greater than 0.003031
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6404 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1480 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0733 % / 99.7787 %
|
||
|
||
||T1||/||T2|| : 0.0385
|
||
|
||
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 | 114 | | 0.020205 |
|
||
| 3 7 | 1 1 | 129 | | -0.020205 |
|
||
| 6 2 | 1 1 | 57 | | -0.013314 |
|
||
| 7 3 | 1 1 | 72 | | 0.013314 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | 0.697337 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.697337 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9868
|
||
|
||
|
||
Printed all single excitations greater than 0.007695
|
||
|
||
|
||
Printed all double excitations greater than 0.199852
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6781 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7062 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0724 % / 99.2214 %
|
||
|
||
||T1||/||T2|| : 0.0843
|
||
|
||
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 | 114 | | -0.019547 |
|
||
| 3 7 | 1 1 | 129 | | -0.019547 |
|
||
| 5 1 | 1 2 | 29 | | -0.073772 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.695352 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.695352 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
|
||
Printed all single excitations greater than 0.016807
|
||
|
||
|
||
Printed all double excitations greater than 0.199293
|
||
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= 0.171918
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.097800 2.661263
|
||
2 0.173760 4.728245
|
||
3 0.175136 4.765699
|
||
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= 0.175136
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.097796 2.661176
|
||
2 0.173686 4.726226
|
||
3 0.175062 4.763687
|
||
|
||
Converged root to diff. 0.000074 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -199.166571201723144
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.6612 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4301 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1135 % / 0.4565 %
|
||
|
||
||T1||/||T2|| : 13.2081
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.985928 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003138 |
|
||
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.008940 |
|
||
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.008859 |
|
||
| 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | 0.009522 |
|
||
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.009015 |
|
||
| 5 1 1 1 | 5 1 2 1 | 33 1 | (-) 33 | 0.004498 |
|
||
| 5 1 1 1 | 9 1 2 1 | 37 1 | (-) 37 | 0.005561 |
|
||
| 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | 0.005674 |
|
||
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | 0.008230 |
|
||
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | 0.009946 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | 0.011153 |
|
||
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | -0.006053 |
|
||
| 5 1 1 1 | 2 3 1 2 | 2 30 | (-) 4149 | -0.003679 |
|
||
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.004739 |
|
||
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.004739 |
|
||
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.007150 |
|
||
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.010253 |
|
||
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | 0.011675 |
|
||
| 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | 0.004967 |
|
||
| 5 1 1 1 | 20 11 2 2 | 48 38 | (-) 5339 | 0.005452 |
|
||
| 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.004702 |
|
||
| 6 1 2 1 | 5 1 1 1 | 61 1 | (-) 61 | 0.003710 |
|
||
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | 0.008230 |
|
||
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.008211 |
|
||
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.003629 |
|
||
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.003799 |
|
||
| 7 1 3 1 | 5 1 1 1 | 76 1 | (-) 76 | 0.003710 |
|
||
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.004313 |
|
||
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.003529 |
|
||
| 7 1 3 1 | 13 2 1 1 | 84 2 | (-) 227 | -0.003041 |
|
||
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003393 |
|
||
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.003731 |
|
||
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.004696 |
|
||
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003393 |
|
||
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.003731 |
|
||
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.004696 |
|
||
| 2 1 6 1 | 1 1 1 1 | 114 1 | (+) 114 | 0.003842 |
|
||
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.006661 |
|
||
| 2 1 6 1 | 6 1 1 2 | 119 28 | (+) 3980 | 0.004252 |
|
||
| 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | 0.003034 |
|
||
| 3 1 7 1 | 1 1 1 1 | 129 1 | (+) 129 | 0.003842 |
|
||
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.006661 |
|
||
| 5 2 1 2 | 28 4 1 1 | 28 58 | (-) 8179 | 0.004999 |
|
||
| 2 2 6 2 | 3 2 1 1 | 116 56 | (+) 7981 | -0.003218 |
|
||
| 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | -0.004099 |
|
||
| 2 2 6 2 | 7 2 1 1 | 120 56 | (+) 7985 | 0.003201 |
|
||
| 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | 0.004003 |
|
||
| 2 2 6 2 | 5 4 1 1 | 118 58 | (-) 8269 | 0.003308 |
|
||
| 5 3 1 3 | 13 4 1 1 | 13 73 | (-) 10309 | 0.004999 |
|
||
| 1 3 5 3 | 15 2 1 1 | 101 71 | (+) 10111 | -0.003218 |
|
||
| 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | -0.004099 |
|
||
| 1 3 5 3 | 19 2 1 1 | 105 71 | (+) 10115 | 0.003201 |
|
||
| 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | 0.004003 |
|
||
| 1 3 5 3 | 17 4 1 1 | 103 73 | (-) 10399 | 0.003308 |
|
||
| 7 5 3 5 | 15 2 1 1 | 86 86 | (-) 12241 | -0.003308 |
|
||
| 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | 0.003473 |
|
||
| 6 6 2 6 | 3 1 1 1 | 59 113 | (+) 16075 | -0.003990 |
|
||
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.005313 |
|
||
| 6 6 2 6 | 5 1 1 1 | 61 113 | (+) 16077 | -0.003736 |
|
||
| 6 6 2 6 | 5 1 1 1 | 61 113 | (-) 16077 | -0.004777 |
|
||
| 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | 0.003984 |
|
||
| 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.005116 |
|
||
| 6 6 2 6 | 4 2 1 1 | 60 114 | (+) 16219 | -0.003734 |
|
||
| 6 6 2 6 | 1 3 1 1 | 57 115 | (-) 16359 | -0.003405 |
|
||
| 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | 0.003292 |
|
||
| 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | 0.004123 |
|
||
| 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | -0.003986 |
|
||
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.004372 |
|
||
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | -0.007480 |
|
||
| 5 7 1 7 | 16 1 2 1 | 44 128 | (+) 18205 | -0.003990 |
|
||
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.005313 |
|
||
| 5 7 1 7 | 18 1 2 1 | 46 128 | (+) 18207 | -0.003736 |
|
||
| 5 7 1 7 | 18 1 2 1 | 46 128 | (-) 18207 | -0.004777 |
|
||
| 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | 0.003984 |
|
||
| 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.005116 |
|
||
| 5 7 1 7 | 17 2 2 1 | 45 129 | (+) 18349 | -0.003734 |
|
||
| 5 7 1 7 | 14 3 2 1 | 42 130 | (-) 18489 | -0.003405 |
|
||
| 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | 0.003292 |
|
||
| 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | 0.004123 |
|
||
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.004372 |
|
||
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | -0.007480 |
|
||
| 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | -0.003986 |
|
||
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.007672 |
|
||
| 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | -0.003703 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | 0.004769 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | 0.003728 |
|
||
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.009400 |
|
||
| 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | 0.003976 |
|
||
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | 0.003628 |
|
||
| 2 1 5 2 | 1 1 1 1 | 67 31 | (-) 23853 | -0.003052 |
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.012988 |
|
||
| 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | 0.003993 |
|
||
| 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | 0.003089 |
|
||
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | 0.004350 |
|
||
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.007672 |
|
||
| 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | -0.003703 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | 0.004769 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | 0.003728 |
|
||
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.009400 |
|
||
| 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | 0.003976 |
|
||
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | 0.003628 |
|
||
| 3 1 5 3 | 1 1 1 1 | 67 39 | (-) 38237 | -0.003052 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.012988 |
|
||
| 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | 0.003993 |
|
||
| 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | 0.003089 |
|
||
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | 0.004350 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
|
||
Printed all single excitations greater than 0.199429
|
||
|
||
|
||
Printed all double excitations greater than 0.003020
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7262 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1513 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0729 % / 99.7758 %
|
||
|
||
||T1||/||T2|| : 0.0389
|
||
|
||
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 | 114 | | 0.020501 |
|
||
| 3 7 | 1 1 | 129 | | -0.020501 |
|
||
| 6 2 | 1 1 | 57 | | -0.013453 |
|
||
| 7 3 | 1 1 | 72 | | 0.013453 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | 0.697291 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.697291 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9867
|
||
|
||
|
||
Printed all single excitations greater than 0.007779
|
||
|
||
|
||
Printed all double excitations greater than 0.199849
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7637 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6704 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0721 % / 99.2576 %
|
||
|
||
||T1||/||T2|| : 0.0822
|
||
|
||
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 | 114 | | -0.019875 |
|
||
| 3 7 | 1 1 | 129 | | -0.019875 |
|
||
| 5 1 | 1 2 | 29 | | -0.071110 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.695443 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.695443 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
|
||
Printed all single excitations greater than 0.016375
|
||
|
||
|
||
Printed all double excitations greater than 0.199329
|
||
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= 0.173686
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.097798 2.661214
|
||
2 0.173719 4.727136
|
||
|
||
Converged root to diff. -0.000033 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -199.167914418824296
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.6612 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4301 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1135 % / 0.4565 %
|
||
|
||
||T1||/||T2|| : 13.2081
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.985928 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003138 |
|
||
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.008940 |
|
||
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.008859 |
|
||
| 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | 0.009522 |
|
||
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.009015 |
|
||
| 5 1 1 1 | 5 1 2 1 | 33 1 | (-) 33 | 0.004498 |
|
||
| 5 1 1 1 | 9 1 2 1 | 37 1 | (-) 37 | 0.005561 |
|
||
| 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | 0.005674 |
|
||
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | 0.008230 |
|
||
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | 0.009946 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | 0.011153 |
|
||
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | -0.006053 |
|
||
| 5 1 1 1 | 2 3 1 2 | 2 30 | (-) 4149 | -0.003679 |
|
||
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.004739 |
|
||
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.004739 |
|
||
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.007150 |
|
||
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.010253 |
|
||
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | 0.011675 |
|
||
| 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | 0.004967 |
|
||
| 5 1 1 1 | 20 11 2 2 | 48 38 | (-) 5339 | 0.005452 |
|
||
| 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.004702 |
|
||
| 6 1 2 1 | 5 1 1 1 | 61 1 | (-) 61 | 0.003710 |
|
||
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | 0.008230 |
|
||
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.008211 |
|
||
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.003629 |
|
||
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.003799 |
|
||
| 7 1 3 1 | 5 1 1 1 | 76 1 | (-) 76 | 0.003710 |
|
||
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.004313 |
|
||
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.003529 |
|
||
| 7 1 3 1 | 13 2 1 1 | 84 2 | (-) 227 | -0.003041 |
|
||
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003393 |
|
||
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.003731 |
|
||
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.004696 |
|
||
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003393 |
|
||
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.003731 |
|
||
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.004696 |
|
||
| 2 1 6 1 | 1 1 1 1 | 114 1 | (+) 114 | 0.003842 |
|
||
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.006661 |
|
||
| 2 1 6 1 | 6 1 1 2 | 119 28 | (+) 3980 | 0.004252 |
|
||
| 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | 0.003034 |
|
||
| 3 1 7 1 | 1 1 1 1 | 129 1 | (+) 129 | 0.003842 |
|
||
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.006661 |
|
||
| 5 2 1 2 | 28 4 1 1 | 28 58 | (-) 8179 | 0.004999 |
|
||
| 2 2 6 2 | 3 2 1 1 | 116 56 | (+) 7981 | -0.003218 |
|
||
| 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | -0.004099 |
|
||
| 2 2 6 2 | 7 2 1 1 | 120 56 | (+) 7985 | 0.003201 |
|
||
| 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | 0.004003 |
|
||
| 2 2 6 2 | 5 4 1 1 | 118 58 | (-) 8269 | 0.003308 |
|
||
| 5 3 1 3 | 13 4 1 1 | 13 73 | (-) 10309 | 0.004999 |
|
||
| 1 3 5 3 | 15 2 1 1 | 101 71 | (+) 10111 | -0.003218 |
|
||
| 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | -0.004099 |
|
||
| 1 3 5 3 | 19 2 1 1 | 105 71 | (+) 10115 | 0.003201 |
|
||
| 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | 0.004003 |
|
||
| 1 3 5 3 | 17 4 1 1 | 103 73 | (-) 10399 | 0.003308 |
|
||
| 7 5 3 5 | 15 2 1 1 | 86 86 | (-) 12241 | -0.003308 |
|
||
| 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | 0.003473 |
|
||
| 6 6 2 6 | 3 1 1 1 | 59 113 | (+) 16075 | -0.003990 |
|
||
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.005313 |
|
||
| 6 6 2 6 | 5 1 1 1 | 61 113 | (+) 16077 | -0.003736 |
|
||
| 6 6 2 6 | 5 1 1 1 | 61 113 | (-) 16077 | -0.004777 |
|
||
| 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | 0.003984 |
|
||
| 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.005116 |
|
||
| 6 6 2 6 | 4 2 1 1 | 60 114 | (+) 16219 | -0.003734 |
|
||
| 6 6 2 6 | 1 3 1 1 | 57 115 | (-) 16359 | -0.003405 |
|
||
| 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | 0.003292 |
|
||
| 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | 0.004123 |
|
||
| 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | -0.003986 |
|
||
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.004372 |
|
||
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | -0.007480 |
|
||
| 5 7 1 7 | 16 1 2 1 | 44 128 | (+) 18205 | -0.003990 |
|
||
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.005313 |
|
||
| 5 7 1 7 | 18 1 2 1 | 46 128 | (+) 18207 | -0.003736 |
|
||
| 5 7 1 7 | 18 1 2 1 | 46 128 | (-) 18207 | -0.004777 |
|
||
| 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | 0.003984 |
|
||
| 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.005116 |
|
||
| 5 7 1 7 | 17 2 2 1 | 45 129 | (+) 18349 | -0.003734 |
|
||
| 5 7 1 7 | 14 3 2 1 | 42 130 | (-) 18489 | -0.003405 |
|
||
| 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | 0.003292 |
|
||
| 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | 0.004123 |
|
||
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.004372 |
|
||
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | -0.007480 |
|
||
| 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | -0.003986 |
|
||
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.007672 |
|
||
| 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | -0.003703 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | 0.004769 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | 0.003728 |
|
||
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.009400 |
|
||
| 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | 0.003976 |
|
||
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | 0.003628 |
|
||
| 2 1 5 2 | 1 1 1 1 | 67 31 | (-) 23853 | -0.003052 |
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.012988 |
|
||
| 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | 0.003993 |
|
||
| 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | 0.003089 |
|
||
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | 0.004350 |
|
||
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.007672 |
|
||
| 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | -0.003703 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | 0.004769 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | 0.003728 |
|
||
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.009400 |
|
||
| 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | 0.003976 |
|
||
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | 0.003628 |
|
||
| 3 1 5 3 | 1 1 1 1 | 67 39 | (-) 38237 | -0.003052 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.012988 |
|
||
| 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | 0.003993 |
|
||
| 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | 0.003089 |
|
||
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | 0.004350 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
|
||
Printed all single excitations greater than 0.199429
|
||
|
||
|
||
Printed all double excitations greater than 0.003020
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7271 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1513 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0729 % / 99.7758 %
|
||
|
||
||T1||/||T2|| : 0.0389
|
||
|
||
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 | 114 | | 0.020501 |
|
||
| 3 7 | 1 1 | 129 | | -0.020501 |
|
||
| 6 2 | 1 1 | 57 | | -0.013453 |
|
||
| 7 3 | 1 1 | 72 | | 0.013453 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | 0.697291 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.697291 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9867
|
||
|
||
|
||
Printed all single excitations greater than 0.007779
|
||
|
||
|
||
Printed all double excitations greater than 0.199849
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.097798
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.097893 2.663807
|
||
|
||
Converged root to diff. -0.000095 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -199.243740397109519
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.6638 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4308 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1134 % / 0.4559 %
|
||
|
||
||T1||/||T2|| : 13.2163
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.985930 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003138 |
|
||
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.008932 |
|
||
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.008849 |
|
||
| 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | 0.009516 |
|
||
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.009011 |
|
||
| 5 1 1 1 | 5 1 2 1 | 33 1 | (-) 33 | 0.004494 |
|
||
| 5 1 1 1 | 9 1 2 1 | 37 1 | (-) 37 | 0.005559 |
|
||
| 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | 0.005673 |
|
||
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | 0.008224 |
|
||
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | 0.009934 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | 0.011147 |
|
||
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | -0.006048 |
|
||
| 5 1 1 1 | 2 3 1 2 | 2 30 | (-) 4149 | -0.003678 |
|
||
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.004731 |
|
||
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.004731 |
|
||
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.007145 |
|
||
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.010243 |
|
||
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | 0.011669 |
|
||
| 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | 0.004964 |
|
||
| 5 1 1 1 | 20 11 2 2 | 48 38 | (-) 5339 | 0.005450 |
|
||
| 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.004702 |
|
||
| 6 1 2 1 | 5 1 1 1 | 61 1 | (-) 61 | 0.003710 |
|
||
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | 0.008224 |
|
||
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.008196 |
|
||
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.003622 |
|
||
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.003796 |
|
||
| 7 1 3 1 | 5 1 1 1 | 76 1 | (-) 76 | 0.003710 |
|
||
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.004308 |
|
||
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.003525 |
|
||
| 7 1 3 1 | 13 2 1 1 | 84 2 | (-) 227 | -0.003038 |
|
||
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003384 |
|
||
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.003725 |
|
||
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.004688 |
|
||
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003384 |
|
||
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.003725 |
|
||
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.004688 |
|
||
| 2 1 6 1 | 1 1 1 1 | 114 1 | (+) 114 | 0.003840 |
|
||
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.006659 |
|
||
| 2 1 6 1 | 6 1 1 2 | 119 28 | (+) 3980 | 0.004253 |
|
||
| 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | 0.003031 |
|
||
| 3 1 7 1 | 1 1 1 1 | 129 1 | (+) 129 | 0.003840 |
|
||
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.006659 |
|
||
| 5 2 1 2 | 28 4 1 1 | 28 58 | (-) 8179 | 0.004998 |
|
||
| 2 2 6 2 | 3 2 1 1 | 116 56 | (+) 7981 | -0.003213 |
|
||
| 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | -0.004098 |
|
||
| 2 2 6 2 | 7 2 1 1 | 120 56 | (+) 7985 | 0.003200 |
|
||
| 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | 0.004006 |
|
||
| 2 2 6 2 | 5 4 1 1 | 118 58 | (-) 8269 | 0.003309 |
|
||
| 5 3 1 3 | 13 4 1 1 | 13 73 | (-) 10309 | 0.004998 |
|
||
| 1 3 5 3 | 15 2 1 1 | 101 71 | (+) 10111 | -0.003213 |
|
||
| 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | -0.004098 |
|
||
| 1 3 5 3 | 19 2 1 1 | 105 71 | (+) 10115 | 0.003200 |
|
||
| 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | 0.004006 |
|
||
| 1 3 5 3 | 17 4 1 1 | 103 73 | (-) 10399 | 0.003309 |
|
||
| 7 5 3 5 | 15 2 1 1 | 86 86 | (-) 12241 | -0.003308 |
|
||
| 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | 0.003475 |
|
||
| 6 6 2 6 | 3 1 1 1 | 59 113 | (+) 16075 | -0.003982 |
|
||
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.005310 |
|
||
| 6 6 2 6 | 5 1 1 1 | 61 113 | (+) 16077 | -0.003733 |
|
||
| 6 6 2 6 | 5 1 1 1 | 61 113 | (-) 16077 | -0.004780 |
|
||
| 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | 0.003982 |
|
||
| 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.005119 |
|
||
| 6 6 2 6 | 4 2 1 1 | 60 114 | (+) 16219 | -0.003731 |
|
||
| 6 6 2 6 | 1 3 1 1 | 57 115 | (-) 16359 | -0.003404 |
|
||
| 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | 0.003291 |
|
||
| 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | 0.004123 |
|
||
| 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | -0.003986 |
|
||
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.004367 |
|
||
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | -0.007475 |
|
||
| 5 7 1 7 | 16 1 2 1 | 44 128 | (+) 18205 | -0.003982 |
|
||
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.005310 |
|
||
| 5 7 1 7 | 18 1 2 1 | 46 128 | (+) 18207 | -0.003733 |
|
||
| 5 7 1 7 | 18 1 2 1 | 46 128 | (-) 18207 | -0.004780 |
|
||
| 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | 0.003982 |
|
||
| 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.005119 |
|
||
| 5 7 1 7 | 17 2 2 1 | 45 129 | (+) 18349 | -0.003731 |
|
||
| 5 7 1 7 | 14 3 2 1 | 42 130 | (-) 18489 | -0.003404 |
|
||
| 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | 0.003291 |
|
||
| 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | 0.004123 |
|
||
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.004367 |
|
||
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | -0.007475 |
|
||
| 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | -0.003986 |
|
||
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.007661 |
|
||
| 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | -0.003701 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | 0.004765 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | 0.003726 |
|
||
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.009386 |
|
||
| 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | 0.003976 |
|
||
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | 0.003623 |
|
||
| 2 1 5 2 | 1 1 1 1 | 67 31 | (-) 23853 | -0.003051 |
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.012964 |
|
||
| 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | 0.003980 |
|
||
| 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | 0.003082 |
|
||
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | 0.004345 |
|
||
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.007661 |
|
||
| 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | -0.003701 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | 0.004765 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | 0.003726 |
|
||
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.009386 |
|
||
| 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | 0.003976 |
|
||
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | 0.003623 |
|
||
| 3 1 5 3 | 1 1 1 1 | 67 39 | (-) 38237 | -0.003051 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.012964 |
|
||
| 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | 0.003980 |
|
||
| 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | 0.003082 |
|
||
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | 0.004345 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
|
||
Printed all single excitations greater than 0.199430
|
||
|
||
|
||
Printed all double excitations greater than 0.003018
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
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= 0.709397
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1004947893 2.7346023222
|
||
2 0.4822768421 13.1234204450
|
||
3 0.7066599232 19.2291946768
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -199.241138701892822
|
||
@@ 6 2 -198.859356649109316
|
||
@@ 6 3 -198.634973567941898
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.7346 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 68.9103 %
|
||
|
||
Double Excitation Contribution : 31.0897 %
|
||
|
||
||T1||/||T2|| : 1.4888
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 31 | | 0.824259 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.529712 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
Printed all single excitations greater than 0.166024
|
||
|
||
Printed all double excitations greater than 0.111516
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1234 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 26.1018 %
|
||
|
||
Double Excitation Contribution : 73.8982 %
|
||
|
||
||T1||/||T2|| : 0.5943
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 31 | | 0.493747 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | -0.815053 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9529
|
||
|
||
Printed all single excitations greater than 0.102180
|
||
|
||
Printed all double excitations greater than 0.171928
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2292 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.9988 %
|
||
|
||
Double Excitation Contribution : 10.0012 %
|
||
|
||
||T1||/||T2|| : 2.9998
|
||
|
||
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 | 82 | | 0.929789 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.204584 |
|
||
| 4 1 7 1 | 4 10 1 2 | 112 37 | 20876 | 0.095747 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9568
|
||
|
||
Printed all single excitations greater than 0.189735
|
||
|
||
Printed all double excitations greater than 0.063249
|
||
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= 0.706660
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.100520 2.735277
|
||
2 0.482368 13.125909
|
||
3 0.706661 19.229229
|
||
|
||
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -198.634972305152985
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.7353 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 68.9202 %
|
||
|
||
Double Excitation Contribution : 31.0798 %
|
||
|
||
||T1||/||T2|| : 1.4891
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 31 | | 0.824319 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.529616 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
Printed all single excitations greater than 0.166036
|
||
|
||
Printed all double excitations greater than 0.111499
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1259 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 26.0963 %
|
||
|
||
Double Excitation Contribution : 73.9037 %
|
||
|
||
||T1||/||T2|| : 0.5942
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 31 | | 0.493692 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | -0.815088 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9529
|
||
|
||
Printed all single excitations greater than 0.102169
|
||
|
||
Printed all double excitations greater than 0.171935
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2292 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.0024 %
|
||
|
||
Double Excitation Contribution : 9.9976 %
|
||
|
||
||T1||/||T2|| : 3.0004
|
||
|
||
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 | 82 | | 0.929812 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.204536 |
|
||
| 4 1 7 1 | 4 10 1 2 | 112 37 | 20876 | 0.095743 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9568
|
||
|
||
Printed all single excitations greater than 0.189739
|
||
|
||
Printed all double excitations greater than 0.063238
|
||
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= 0.482368
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.102438 2.787466
|
||
2 0.489286 13.314158
|
||
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= 0.489286
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.102380 2.785893
|
||
2 0.489089 13.308782
|
||
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= 0.489089
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.102381 2.785937
|
||
2 0.489095 13.308939
|
||
|
||
Converged root to diff. -0.000006 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -198.852538966351091
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.7859 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 69.6891 %
|
||
|
||
Double Excitation Contribution : 30.3109 %
|
||
|
||
||T1||/||T2|| : 1.5163
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 31 | | 0.828951 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.522465 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
Printed all single excitations greater than 0.166960
|
||
|
||
Printed all double excitations greater than 0.110111
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3089 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 25.6977 %
|
||
|
||
Double Excitation Contribution : 74.3023 %
|
||
|
||
||T1||/||T2|| : 0.5881
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 31 | | 0.489097 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | -0.816828 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9521
|
||
|
||
Printed all single excitations greater than 0.101386
|
||
|
||
Printed all double excitations greater than 0.172398
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.102381
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.105272 2.864595
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.105272
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.105252 2.864060
|
||
|
||
Converged root to diff. 0.000020 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -199.236381219112133
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.8641 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 70.7997 %
|
||
|
||
Double Excitation Contribution : 29.2003 %
|
||
|
||
||T1||/||T2|| : 1.5571
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 31 | | 0.835593 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.511963 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9800
|
||
|
||
Printed all single excitations greater than 0.168285
|
||
|
||
Printed all double excitations greater than 0.108075
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
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= 0.690846
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0951394527 2.5888761999
|
||
2 0.3944726510 10.7341468661
|
||
3 0.6882323084 18.7277537704
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -199.246494038513106
|
||
@@ 6 2 -198.947160840194840
|
||
@@ 6 3 -198.653401182742272
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.5889 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4206 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1231 % / 7.4563 %
|
||
|
||
||T1||/||T2|| : 3.4920
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 31 | | 0.952826 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.257285 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
|
||
Printed all single excitations greater than 0.192271
|
||
|
||
|
||
Printed all double excitations greater than 0.055061
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7341 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 48.6529 %
|
||
|
||
Double Excitation Contribution (+/-): 1.8829 % / 49.4642 %
|
||
|
||
||T1||/||T2|| : 0.9734
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 83 | | -0.143963 |
|
||
| 5 2 | 1 1 | 31 | | 0.664813 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.669864 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9547
|
||
|
||
|
||
Printed all single excitations greater than 0.139503
|
||
|
||
|
||
Printed all double excitations greater than 0.143314
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7278 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7312 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6216 % / 2.6472 %
|
||
|
||
||T1||/||T2|| : 5.4399
|
||
|
||
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 | 82 | | 0.947206 |
|
||
| 5 2 | 2 1 | 32 | | 0.230881 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | -0.041152 |
|
||
| 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.098123 |
|
||
| 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.055064 |
|
||
| 4 1 7 1 | 4 10 1 2 | 112 37 | (-) 20876 | 0.064416 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.196704
|
||
|
||
|
||
Printed all double excitations greater than 0.036160
|
||
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= 0.688232
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.095150 2.589164
|
||
2 0.394564 10.736629
|
||
3 0.688215 18.727277
|
||
|
||
Converged root to diff. 0.000018 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -198.653418687750218
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.5892 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4240 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1231 % / 7.4529 %
|
||
|
||
||T1||/||T2|| : 3.4928
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 31 | | 0.952843 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.257220 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
|
||
Printed all single excitations greater than 0.192275
|
||
|
||
|
||
Printed all double excitations greater than 0.055049
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7366 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 48.6484 %
|
||
|
||
Double Excitation Contribution (+/-): 1.8830 % / 49.4686 %
|
||
|
||
||T1||/||T2|| : 0.9733
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 83 | | -0.143967 |
|
||
| 5 2 | 1 1 | 31 | | 0.664778 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.669895 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9547
|
||
|
||
|
||
Printed all single excitations greater than 0.139497
|
||
|
||
|
||
Printed all double excitations greater than 0.143320
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7273 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7312 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6216 % / 2.6472 %
|
||
|
||
||T1||/||T2|| : 5.4399
|
||
|
||
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 | 82 | | 0.947205 |
|
||
| 5 2 | 2 1 | 32 | | 0.230881 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | -0.041152 |
|
||
| 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.098123 |
|
||
| 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.055064 |
|
||
| 4 1 7 1 | 4 10 1 2 | 112 37 | (-) 20876 | 0.064416 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.196704
|
||
|
||
|
||
Printed all double excitations greater than 0.036160
|
||
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= 0.394564
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.097058 2.641072
|
||
2 0.404323 11.002192
|
||
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= 0.404323
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.096997 2.639431
|
||
2 0.404027 10.994128
|
||
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= 0.404027
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.096998 2.639460
|
||
2 0.404035 10.994364
|
||
|
||
Converged root to diff. -0.000009 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -198.937598029210818
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.6395 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.7845 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1232 % / 7.0923 %
|
||
|
||
||T1||/||T2|| : 3.5860
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 31 | | 0.954765 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.250346 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
|
||
Printed all single excitations greater than 0.192649
|
||
|
||
|
||
Printed all double excitations greater than 0.053723
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9944 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 47.9186 %
|
||
|
||
Double Excitation Contribution (+/-): 1.8967 % / 50.1846 %
|
||
|
||
||T1||/||T2|| : 0.9592
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 83 | | -0.148824 |
|
||
| 5 2 | 1 1 | 31 | | 0.657608 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.674243 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9535
|
||
|
||
|
||
Printed all single excitations greater than 0.138447
|
||
|
||
|
||
Printed all double excitations greater than 0.144335
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.096998
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.098747 2.687039
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.098747
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.098747 2.687031
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -199.242886911496129
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.6870 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0903 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1233 % / 6.7864 %
|
||
|
||
||T1||/||T2|| : 3.6705
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 31 | | 0.956388 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.244365 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9871
|
||
|
||
|
||
Printed all single excitations greater than 0.192967
|
||
|
||
|
||
Printed all double excitations greater than 0.052573
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
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= 0.709397
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1004947893 2.7346023222
|
||
2 0.4822768421 13.1234204450
|
||
3 0.7066599232 19.2291946768
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -199.241138701892794
|
||
@@ 7 2 -198.859356649109287
|
||
@@ 7 3 -198.634973567941870
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.7346 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 68.9103 %
|
||
|
||
Double Excitation Contribution : 31.0897 %
|
||
|
||
||T1||/||T2|| : 1.4888
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 39 | | 0.824259 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.529712 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
Printed all single excitations greater than 0.166024
|
||
|
||
Printed all double excitations greater than 0.111516
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1234 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 26.1018 %
|
||
|
||
Double Excitation Contribution : 73.8982 %
|
||
|
||
||T1||/||T2|| : 0.5943
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 39 | | 0.493747 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | -0.815053 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9529
|
||
|
||
Printed all single excitations greater than 0.102180
|
||
|
||
Printed all double excitations greater than 0.171928
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2292 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.9988 %
|
||
|
||
Double Excitation Contribution : 10.0012 %
|
||
|
||
||T1||/||T2|| : 2.9998
|
||
|
||
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 | 90 | | 0.929789 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.204584 |
|
||
| 4 1 6 1 | 7 20 1 2 | 88 47 | 31756 | 0.095747 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9568
|
||
|
||
Printed all single excitations greater than 0.189735
|
||
|
||
Printed all double excitations greater than 0.063249
|
||
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= 0.706660
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.100520 2.735277
|
||
2 0.482368 13.125909
|
||
3 0.706661 19.229229
|
||
|
||
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -198.634972305152957
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.7353 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 68.9202 %
|
||
|
||
Double Excitation Contribution : 31.0798 %
|
||
|
||
||T1||/||T2|| : 1.4891
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 39 | | 0.824319 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.529616 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
Printed all single excitations greater than 0.166036
|
||
|
||
Printed all double excitations greater than 0.111499
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1259 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 26.0963 %
|
||
|
||
Double Excitation Contribution : 73.9037 %
|
||
|
||
||T1||/||T2|| : 0.5942
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 39 | | 0.493692 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | -0.815088 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9529
|
||
|
||
Printed all single excitations greater than 0.102169
|
||
|
||
Printed all double excitations greater than 0.171935
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2292 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.0024 %
|
||
|
||
Double Excitation Contribution : 9.9976 %
|
||
|
||
||T1||/||T2|| : 3.0004
|
||
|
||
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 | 90 | | 0.929812 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.204536 |
|
||
| 4 1 6 1 | 7 20 1 2 | 88 47 | 31756 | 0.095743 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9568
|
||
|
||
Printed all single excitations greater than 0.189739
|
||
|
||
Printed all double excitations greater than 0.063238
|
||
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= 0.482368
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.102438 2.787466
|
||
2 0.489286 13.314158
|
||
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= 0.489286
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.102380 2.785893
|
||
2 0.489089 13.308782
|
||
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= 0.489089
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.102381 2.785937
|
||
2 0.489095 13.308939
|
||
|
||
Converged root to diff. -0.000006 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -198.852538966351062
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.7859 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 69.6891 %
|
||
|
||
Double Excitation Contribution : 30.3109 %
|
||
|
||
||T1||/||T2|| : 1.5163
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 39 | | 0.828951 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.522465 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
Printed all single excitations greater than 0.166960
|
||
|
||
Printed all double excitations greater than 0.110111
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3089 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 25.6977 %
|
||
|
||
Double Excitation Contribution : 74.3023 %
|
||
|
||
||T1||/||T2|| : 0.5881
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 39 | | 0.489097 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | -0.816828 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9521
|
||
|
||
Printed all single excitations greater than 0.101386
|
||
|
||
Printed all double excitations greater than 0.172398
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.102381
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.105272 2.864595
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.105272
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.105252 2.864060
|
||
|
||
Converged root to diff. 0.000020 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -199.236381219112133
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.8641 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 70.7997 %
|
||
|
||
Double Excitation Contribution : 29.2003 %
|
||
|
||
||T1||/||T2|| : 1.5571
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 39 | | 0.835593 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.511963 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9800
|
||
|
||
Printed all single excitations greater than 0.168285
|
||
|
||
Printed all double excitations greater than 0.108075
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
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= 0.690846
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0951394527 2.5888761999
|
||
2 0.3944726510 10.7341468661
|
||
3 0.6882323084 18.7277537704
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -199.246494038513134
|
||
@@ 7 2 -198.947160840194925
|
||
@@ 7 3 -198.653401182742272
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.5889 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4206 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1231 % / 7.4563 %
|
||
|
||
||T1||/||T2|| : 3.4920
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 39 | | 0.952826 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.257285 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
|
||
Printed all single excitations greater than 0.192271
|
||
|
||
|
||
Printed all double excitations greater than 0.055061
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7341 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 48.6529 %
|
||
|
||
Double Excitation Contribution (+/-): 1.8829 % / 49.4642 %
|
||
|
||
||T1||/||T2|| : 0.9734
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 91 | | -0.143963 |
|
||
| 5 3 | 1 1 | 39 | | 0.664813 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.669864 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9547
|
||
|
||
|
||
Printed all single excitations greater than 0.139503
|
||
|
||
|
||
Printed all double excitations greater than 0.143314
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7278 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7312 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6216 % / 2.6472 %
|
||
|
||
||T1||/||T2|| : 5.4399
|
||
|
||
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 | 90 | | 0.947206 |
|
||
| 5 3 | 2 1 | 40 | | 0.230881 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | -0.041152 |
|
||
| 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.098123 |
|
||
| 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.055064 |
|
||
| 4 1 6 1 | 7 20 1 2 | 88 47 | (-) 31756 | 0.064416 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.196704
|
||
|
||
|
||
Printed all double excitations greater than 0.036160
|
||
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= 0.688232
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.095150 2.589164
|
||
2 0.394564 10.736629
|
||
3 0.688215 18.727277
|
||
|
||
Converged root to diff. 0.000018 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -198.653418687750246
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.5892 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4240 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1231 % / 7.4529 %
|
||
|
||
||T1||/||T2|| : 3.4928
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 39 | | 0.952843 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.257220 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
|
||
Printed all single excitations greater than 0.192275
|
||
|
||
|
||
Printed all double excitations greater than 0.055049
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7366 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 48.6484 %
|
||
|
||
Double Excitation Contribution (+/-): 1.8830 % / 49.4686 %
|
||
|
||
||T1||/||T2|| : 0.9733
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 91 | | -0.143967 |
|
||
| 5 3 | 1 1 | 39 | | 0.664778 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.669895 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9547
|
||
|
||
|
||
Printed all single excitations greater than 0.139497
|
||
|
||
|
||
Printed all double excitations greater than 0.143320
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7273 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7312 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6216 % / 2.6472 %
|
||
|
||
||T1||/||T2|| : 5.4399
|
||
|
||
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 | 90 | | 0.947205 |
|
||
| 5 3 | 2 1 | 40 | | 0.230881 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | -0.041152 |
|
||
| 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.098123 |
|
||
| 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.055064 |
|
||
| 4 1 6 1 | 7 20 1 2 | 88 47 | (-) 31756 | 0.064416 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.196704
|
||
|
||
|
||
Printed all double excitations greater than 0.036160
|
||
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= 0.394564
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.097058 2.641072
|
||
2 0.404323 11.002192
|
||
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= 0.404323
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.096997 2.639431
|
||
2 0.404027 10.994128
|
||
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= 0.404027
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.096998 2.639460
|
||
2 0.404035 10.994364
|
||
|
||
Converged root to diff. -0.000009 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -198.937598029210818
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.6395 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.7845 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1232 % / 7.0923 %
|
||
|
||
||T1||/||T2|| : 3.5860
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 39 | | 0.954765 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.250346 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
|
||
Printed all single excitations greater than 0.192649
|
||
|
||
|
||
Printed all double excitations greater than 0.053723
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9944 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 47.9186 %
|
||
|
||
Double Excitation Contribution (+/-): 1.8967 % / 50.1846 %
|
||
|
||
||T1||/||T2|| : 0.9592
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 91 | | -0.148824 |
|
||
| 5 3 | 1 1 | 39 | | 0.657608 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.674243 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9535
|
||
|
||
|
||
Printed all single excitations greater than 0.138447
|
||
|
||
|
||
Printed all double excitations greater than 0.144335
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.096998
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.098747 2.687039
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.098747
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.098747 2.687031
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -199.242886911496100
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.6870 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0903 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1233 % / 6.7864 %
|
||
|
||
||T1||/||T2|| : 3.6705
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 39 | | 0.956388 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.244365 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9871
|
||
|
||
|
||
Printed all single excitations greater than 0.192967
|
||
|
||
|
||
Printed all double excitations greater than 0.052573
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 50936
|
||
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= 0.807255
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1552596320 4.2248294975
|
||
2 0.5059141091 13.7666231992
|
||
3 0.7967210176 21.6798817172
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -199.186373859216985
|
||
@@ 8 2 -198.835719382102724
|
||
@@ 8 3 -198.544912473605024
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2248 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0333 %
|
||
|
||
Double Excitation Contribution : 99.9667 %
|
||
|
||
||T1||/||T2|| : 0.0183
|
||
|
||
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 | 70 | | 0.009373 |
|
||
| 3 6 | 1 1 | 55 | | -0.009373 |
|
||
| 6 3 | 1 1 | 32 | | -0.006390 |
|
||
| 7 2 | 1 1 | 17 | | 0.006390 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.698150 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.698150 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
Printed all single excitations greater than 0.003651
|
||
|
||
Printed all double excitations greater than 0.199967
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7666 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0796 %
|
||
|
||
Double Excitation Contribution : 99.9204 %
|
||
|
||
||T1||/||T2|| : 0.0282
|
||
|
||
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 | 70 | | 0.015493 |
|
||
| 3 6 | 1 1 | 55 | | 0.015493 |
|
||
| 6 3 | 1 1 | 32 | | 0.009592 |
|
||
| 7 2 | 1 1 | 17 | | 0.009592 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.690172 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.690172 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
Printed all single excitations greater than 0.005643
|
||
|
||
Printed all double excitations greater than 0.199920
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.6799 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.8582 %
|
||
|
||
Double Excitation Contribution : 95.1418 %
|
||
|
||
||T1||/||T2|| : 0.2260
|
||
|
||
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 | 70 | | -0.153061 |
|
||
| 3 6 | 1 1 | 55 | | -0.153045 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 2 2 | 9 1 1 1 | 39 31 | 15531 | 0.354749 |
|
||
| 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | -0.562101 |
|
||
| 8 1 2 2 | 1 9 1 1 | 31 39 | 29907 | 0.354743 |
|
||
| 3 5 5 6 | 15 10 1 1 | 81 90 | 35873 | -0.562116 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9646
|
||
|
||
Printed all single excitations greater than 0.044083
|
||
|
||
Printed all double excitations greater than 0.195081
|
||
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= 0.796721
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.155579 4.233512
|
||
2 0.506848 13.792036
|
||
3 0.797121 21.690771
|
||
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= 0.797121
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.155567 4.233184
|
||
2 0.506812 13.791069
|
||
3 0.797106 21.690359
|
||
|
||
Converged root to diff. 0.000015 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -198.544527454096794
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2332 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0334 %
|
||
|
||
Double Excitation Contribution : 99.9666 %
|
||
|
||
||T1||/||T2|| : 0.0183
|
||
|
||
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 | 70 | | 0.009389 |
|
||
| 3 6 | 1 1 | 55 | | -0.009389 |
|
||
| 6 3 | 1 1 | 32 | | -0.006404 |
|
||
| 7 2 | 1 1 | 17 | | 0.006404 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.698147 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.698147 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
Printed all single excitations greater than 0.003656
|
||
|
||
Printed all double excitations greater than 0.199967
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7911 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0804 %
|
||
|
||
Double Excitation Contribution : 99.9196 %
|
||
|
||
||T1||/||T2|| : 0.0284
|
||
|
||
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 | 70 | | 0.015589 |
|
||
| 3 6 | 1 1 | 55 | | 0.015589 |
|
||
| 6 3 | 1 1 | 32 | | 0.009640 |
|
||
| 7 2 | 1 1 | 17 | | 0.009640 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.690097 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.690097 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9763
|
||
|
||
Printed all single excitations greater than 0.005672
|
||
|
||
Printed all double excitations greater than 0.199920
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.6904 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.3990 %
|
||
|
||
Double Excitation Contribution : 94.6010 %
|
||
|
||
||T1||/||T2|| : 0.2389
|
||
|
||
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 | 70 | | -0.161401 |
|
||
| 3 6 | 1 1 | 55 | | -0.161398 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 2 2 | 9 1 1 1 | 39 31 | 15531 | 0.354060 |
|
||
| 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | -0.560001 |
|
||
| 8 1 2 2 | 1 9 1 1 | 31 39 | 29907 | 0.354070 |
|
||
| 3 5 5 6 | 15 10 1 1 | 81 90 | 35873 | -0.559980 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9644
|
||
|
||
Printed all single excitations greater than 0.046472
|
||
|
||
Printed all double excitations greater than 0.194526
|
||
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= 0.506812
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.163780 4.456678
|
||
2 0.529646 14.412408
|
||
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= 0.529646
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.163171 4.440120
|
||
2 0.528029 14.368410
|
||
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= 0.528029
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.163215 4.441298
|
||
2 0.528146 14.371571
|
||
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= 0.528146
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.163212 4.441214
|
||
2 0.528137 14.371344
|
||
|
||
Converged root to diff. 0.000008 for root 2 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -198.813496286405950
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4412 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0355 %
|
||
|
||
Double Excitation Contribution : 99.9645 %
|
||
|
||
||T1||/||T2|| : 0.0188
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.009789 |
|
||
| 3 6 | 1 1 | 55 | | -0.009789 |
|
||
| 6 3 | 1 1 | 32 | | -0.006578 |
|
||
| 7 2 | 1 1 | 17 | | 0.006578 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.698029 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.698029 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9873
|
||
|
||
Printed all single excitations greater than 0.003766
|
||
|
||
Printed all double excitations greater than 0.199965
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3713 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1015 %
|
||
|
||
Double Excitation Contribution : 99.8985 %
|
||
|
||
||T1||/||T2|| : 0.0319
|
||
|
||
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 | 70 | | 0.017952 |
|
||
| 3 6 | 1 1 | 55 | | 0.017952 |
|
||
| 6 3 | 1 1 | 32 | | 0.010701 |
|
||
| 7 2 | 1 1 | 17 | | 0.010701 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.688362 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.688362 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9739
|
||
|
||
Printed all single excitations greater than 0.006373
|
||
|
||
Printed all double excitations greater than 0.199898
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.163212
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.172284 4.688078
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.172284
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.172074 4.682362
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.172074
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.172079 4.682494
|
||
|
||
Converged root to diff. -0.000005 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -199.169554986543631
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6825 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0378 %
|
||
|
||
Double Excitation Contribution : 99.9622 %
|
||
|
||
||T1||/||T2|| : 0.0194
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.010217 |
|
||
| 3 6 | 1 1 | 55 | | -0.010217 |
|
||
| 6 3 | 1 1 | 32 | | -0.006781 |
|
||
| 7 2 | 1 1 | 17 | | 0.006781 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.697915 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.697915 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9872
|
||
|
||
Printed all single excitations greater than 0.003887
|
||
|
||
Printed all double excitations greater than 0.199962
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101788
|
||
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= 0.789330
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1575375735 4.2868154387
|
||
2 0.4168332817 11.3426105787
|
||
3 0.7796070207 21.2141861733
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -199.184095917722942
|
||
@@ 8 2 -198.924800209516690
|
||
@@ 8 3 -198.562026470463309
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2868 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1344 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0750 % / 99.7905 %
|
||
|
||
||T1||/||T2|| : 0.0367
|
||
|
||
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 | 70 | | -0.018909 |
|
||
| 3 6 | 1 1 | 55 | | -0.018909 |
|
||
| 6 3 | 1 1 | 32 | | 0.012720 |
|
||
| 7 2 | 1 1 | 17 | | 0.012720 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.697546 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.697546 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
|
||
Printed all single excitations greater than 0.007333
|
||
|
||
|
||
Printed all double excitations greater than 0.199866
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3426 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2019 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0933 % / 99.7049 %
|
||
|
||
||T1||/||T2|| : 0.0450
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | -0.023127 |
|
||
| 3 6 | 1 1 | 55 | | 0.023127 |
|
||
| 6 3 | 1 1 | 32 | | -0.015596 |
|
||
| 7 2 | 1 1 | 17 | | 0.015596 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.690061 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.690061 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9767
|
||
|
||
|
||
Printed all single excitations greater than 0.008986
|
||
|
||
|
||
Printed all double excitations greater than 0.199798
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.2142 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 17.9560 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9287 % / 81.1154 %
|
||
|
||
||T1||/||T2|| : 0.4678
|
||
|
||
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 | 70 | | -0.291282 |
|
||
| 3 6 | 1 1 | 55 | | -0.291283 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 2 2 | 9 1 1 1 | 39 31 | (-) 15531 | 0.329204 |
|
||
| 1 8 6 6 | 8 2 1 1 | 89 82 | (-) 21497 | 0.518342 |
|
||
| 8 1 2 2 | 1 9 1 1 | 31 39 | (-) 29907 | 0.329201 |
|
||
| 3 5 5 6 | 15 10 1 1 | 81 90 | (-) 35873 | 0.518349 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9611
|
||
|
||
|
||
Printed all single excitations greater than 0.084749
|
||
|
||
|
||
Printed all double excitations greater than 0.181156
|
||
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= 0.779607
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.157828 4.294729
|
||
2 0.417729 11.366977
|
||
3 0.779973 21.224148
|
||
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= 0.779973
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.157818 4.294433
|
||
2 0.417695 11.366061
|
||
3 0.779962 21.223842
|
||
|
||
Converged root to diff. 0.000011 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -198.561671620147649
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2944 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1348 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0750 % / 99.7902 %
|
||
|
||
||T1||/||T2|| : 0.0367
|
||
|
||
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 | 70 | | -0.018940 |
|
||
| 3 6 | 1 1 | 55 | | -0.018940 |
|
||
| 6 3 | 1 1 | 32 | | 0.012737 |
|
||
| 7 2 | 1 1 | 17 | | 0.012737 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.697542 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.697542 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
|
||
Printed all single excitations greater than 0.007342
|
||
|
||
|
||
Printed all double excitations greater than 0.199865
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3661 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2036 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0932 % / 99.7032 %
|
||
|
||
||T1||/||T2|| : 0.0452
|
||
|
||
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 | 70 | | -0.023251 |
|
||
| 3 6 | 1 1 | 55 | | 0.023251 |
|
||
| 6 3 | 1 1 | 32 | | -0.015660 |
|
||
| 7 2 | 1 1 | 17 | | 0.015660 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.689987 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.689987 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
|
||
Printed all single excitations greater than 0.009023
|
||
|
||
|
||
Printed all double excitations greater than 0.199796
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.2238 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 19.2931 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9216 % / 79.7853 %
|
||
|
||
||T1||/||T2|| : 0.4889
|
||
|
||
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 | 70 | | -0.301997 |
|
||
| 3 6 | 1 1 | 55 | | -0.301998 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 2 2 | 9 1 1 1 | 39 31 | (-) 15531 | 0.326707 |
|
||
| 1 8 6 6 | 8 2 1 1 | 89 82 | (-) 21497 | 0.513723 |
|
||
| 8 1 2 2 | 1 9 1 1 | 31 39 | (-) 29907 | 0.326700 |
|
||
| 3 5 5 6 | 15 10 1 1 | 81 90 | (-) 35873 | 0.513736 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9611
|
||
|
||
|
||
Printed all single excitations greater than 0.087848
|
||
|
||
|
||
Printed all double excitations greater than 0.179674
|
||
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= 0.417695
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.167797 4.565975
|
||
2 0.446504 12.150002
|
||
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= 0.446504
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.167058 4.545880
|
||
2 0.444492 12.095252
|
||
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= 0.444492
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.167110 4.547286
|
||
2 0.444634 12.099105
|
||
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= 0.444634
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.167106 4.547187
|
||
2 0.444624 12.098833
|
||
|
||
Converged root to diff. 0.000010 for root 2 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -198.897009541378196
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5472 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1446 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0737 % / 99.7818 %
|
||
|
||
||T1||/||T2|| : 0.0381
|
||
|
||
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 | 70 | | -0.019894 |
|
||
| 3 6 | 1 1 | 55 | | -0.019894 |
|
||
| 6 3 | 1 1 | 32 | | 0.013157 |
|
||
| 7 2 | 1 1 | 17 | | 0.013157 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.697384 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.697384 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9868
|
||
|
||
|
||
Printed all single excitations greater than 0.007605
|
||
|
||
|
||
Printed all double excitations greater than 0.199855
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0988 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2640 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0933 % / 99.6427 %
|
||
|
||
||T1||/||T2|| : 0.0514
|
||
|
||
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 | 70 | | -0.027453 |
|
||
| 3 6 | 1 1 | 55 | | 0.027453 |
|
||
| 6 3 | 1 1 | 32 | | -0.017755 |
|
||
| 7 2 | 1 1 | 17 | | 0.017755 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.687730 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.687730 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
|
||
Printed all single excitations greater than 0.010276
|
||
|
||
|
||
Printed all double excitations greater than 0.199736
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.167106
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.173871 4.731266
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.173871
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.173715 4.727025
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.173715
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.173719 4.727123
|
||
|
||
Converged root to diff. -0.000004 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -199.167914916308177
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7271 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1514 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0729 % / 99.7757 %
|
||
|
||
||T1||/||T2|| : 0.0389
|
||
|
||
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 | 70 | | -0.020514 |
|
||
| 3 6 | 1 1 | 55 | | -0.020514 |
|
||
| 6 3 | 1 1 | 32 | | 0.013456 |
|
||
| 7 2 | 1 1 | 17 | | 0.013456 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.697289 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.697289 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9867
|
||
|
||
|
||
Printed all single excitations greater than 0.007782
|
||
|
||
|
||
Printed all double excitations greater than 0.199849
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -198.7042855393
|
||
Total MP2 energy: -199.3119087900
|
||
Total CC2 energy: -199.3271909464
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.8220316 | 22.36862 | 180415.083 | 90.48 |
|
||
| ^1Ag | 2 | 0.8333319 | 22.67611 | 182895.209 | 88.38 |
|
||
| ^1Ag | 3 | 0.8571283 | 23.32365 | 188117.913 | 95.11 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.7864023 | 21.39910 | 172595.359 | 97.26 |
|
||
| ^3Ag | 2 | 0.8102426 | 22.04782 | 177827.687 | 96.27 |
|
||
| ^3Ag | 3 | 0.8227546 | 22.38829 | 180573.756 | 98.40 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.0869321 | 2.36554 | 19079.400 | 92.80 |
|
||
| ^1B3u | 2 | 0.7205126 | 19.60615 | 158134.246 | 87.65 |
|
||
| ^1B3u | 3 | 0.7479919 | 20.35389 | 164165.243 | 93.84 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.0516119 | 1.40443 | 11327.505 | 98.18 |
|
||
| ^3B3u | 2 | 0.7088723 | 19.28940 | 155579.488 | 96.10 |
|
||
| ^3B3u | 3 | 0.7297770 | 19.85824 | 160167.534 | 96.23 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.0869321 | 2.36554 | 19079.400 | 92.80 |
|
||
| ^1B2u | 2 | 0.7205126 | 19.60615 | 158134.246 | 87.65 |
|
||
| ^1B2u | 3 | 0.7479919 | 20.35389 | 164165.243 | 93.84 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.0516119 | 1.40443 | 11327.505 | 98.18 |
|
||
| ^3B2u | 2 | 0.7088723 | 19.28940 | 155579.488 | 96.10 |
|
||
| ^3B2u | 3 | 0.7297770 | 19.85824 | 160167.534 | 96.23 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.8220318 | 22.36862 | 180415.119 | 89.93 |
|
||
| ^1B1g | 2 | 0.8230719 | 22.39693 | 180643.399 | 90.20 |
|
||
| ^1B1g | 3 | 0.8941875 | 24.33208 | 196251.462 | 92.58 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.8102437 | 22.04785 | 177827.931 | 96.27 |
|
||
| ^3B1g | 2 | 0.8229180 | 22.39274 | 180609.613 | 95.59 |
|
||
| ^3B1g | 3 | 0.8821786 | 24.00530 | 193615.817 | 96.38 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.4577301 | 12.45547 | 100460.155 | 96.40 |
|
||
| ^1B1u | 2 | 0.7704046 | 20.96377 | 169084.253 | 91.67 |
|
||
| ^1B1u | 3 | 0.8158361 | 22.20003 | 179055.327 | 89.80 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.1035083 | 2.81660 | 22717.441 | 99.52 |
|
||
| ^3B1u | 2 | 0.7399279 | 20.13446 | 162395.405 | 97.18 |
|
||
| ^3B1u | 3 | 0.7591103 | 20.65644 | 166605.451 | 96.73 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.1457071 | 3.96489 | 31979.003 | 91.32 |
|
||
| ^1B2g | 2 | 0.6695328 | 18.21891 | 146945.458 | 91.24 |
|
||
| ^1B2g | 3 | 0.7937410 | 21.59879 | 174206.009 | 90.16 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.1197129 | 3.25755 | 26273.937 | 97.96 |
|
||
| ^3B2g | 2 | 0.6580461 | 17.90634 | 144424.415 | 96.57 |
|
||
| ^3B2g | 3 | 0.7844461 | 21.34586 | 172166.022 | 95.74 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.1457071 | 3.96489 | 31979.003 | 91.32 |
|
||
| ^1B3g | 2 | 0.6695328 | 18.21891 | 146945.458 | 91.24 |
|
||
| ^1B3g | 3 | 0.7937410 | 21.59879 | 174206.009 | 90.16 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.1197129 | 3.25755 | 26273.938 | 97.96 |
|
||
| ^3B3g | 2 | 0.6580461 | 17.90634 | 144424.416 | 96.57 |
|
||
| ^3B3g | 3 | 0.7844461 | 21.34586 | 172166.018 | 95.74 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.7704045 | 20.96377 | 169084.252 | 91.67 |
|
||
| ^1Au | 2 | 0.7717032 | 20.99911 | 169369.271 | 91.83 |
|
||
| ^1Au | 3 | 0.9445095 | 25.70141 | 207295.866 | 90.91 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.7591112 | 20.65647 | 166605.649 | 96.73 |
|
||
| ^3Au | 2 | 0.7718250 | 21.00243 | 169396.003 | 96.40 |
|
||
| ^3Au | 3 | 0.9345564 | 25.43057 | 205111.411 | 95.90 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -198.5051593368
|
||
2 ^1Ag -198.4938590523
|
||
3 ^1Ag -198.4700626606
|
||
1 ^3Ag -198.5407886226
|
||
2 ^3Ag -198.5169483787
|
||
3 ^3Ag -198.5044363704
|
||
1 ^1B3u -199.2402588046
|
||
2 ^1B3u -198.6066783019
|
||
3 ^1B3u -198.5791990575
|
||
1 ^3B3u -199.2755790341
|
||
2 ^3B3u -198.6183186333
|
||
3 ^3B3u -198.5974139578
|
||
1 ^1B2u -199.2402588046
|
||
2 ^1B2u -198.6066783019
|
||
3 ^1B2u -198.5791990575
|
||
1 ^3B2u -199.2755790341
|
||
2 ^3B2u -198.6183186333
|
||
3 ^3B2u -198.5974139578
|
||
1 ^1B1g -198.5051591741
|
||
2 ^1B1g -198.5041190509
|
||
3 ^1B1g -198.4330034852
|
||
1 ^3B1g -198.5169472666
|
||
2 ^3B1g -198.5042729940
|
||
3 ^3B1g -198.4450123658
|
||
1 ^1B1u -198.8694607970
|
||
2 ^1B1u -198.5567863961
|
||
3 ^1B1u -198.5113548424
|
||
1 ^3B1u -199.2236826704
|
||
2 ^3B1u -198.5872630288
|
||
3 ^3B1u -198.5680806515
|
||
1 ^1B2g -199.1814838858
|
||
2 ^1B2g -198.6576581685
|
||
3 ^1B2g -198.5334499609
|
||
1 ^3B2g -199.2074780787
|
||
2 ^3B2g -198.6691448861
|
||
3 ^3B2g -198.5427448231
|
||
1 ^1B3g -199.1814838858
|
||
2 ^1B3g -198.6576581685
|
||
3 ^1B3g -198.5334499609
|
||
1 ^3B3g -199.2074780769
|
||
2 ^3B3g -198.6691448816
|
||
3 ^3B3g -198.5427448422
|
||
1 ^1Au -198.5567864031
|
||
2 ^1Au -198.5554877581
|
||
3 ^1Au -198.3826814741
|
||
1 ^3Au -198.5680797472
|
||
2 ^3Au -198.5553659607
|
||
3 ^3Au -198.3926345846
|
||
|
||
|
||
Total SCF energy: -198.7042855393
|
||
Total RSTAR energy: -199.3271909464
|
||
Total CCSD energy: -199.3102387488
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.2969367 | 8.08006 | 65170.083 | 0.12 |
|
||
| ^1Ag | 2 | 0.2996970 | 8.15517 | 65775.893 | 0.15 |
|
||
| ^1Ag | 3 | 0.6567377 | 17.87074 | 144137.267 | 17.42 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.7977504 | 21.70789 | 175085.976 | 97.90 |
|
||
| ^3Ag | 2 | 0.8127723 | 22.11666 | 178382.902 | 97.78 |
|
||
| ^3Ag | 3 | 0.8365207 | 22.76289 | 183595.065 | 97.94 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.0771384 | 2.09904 | 16929.915 | 87.58 |
|
||
| ^1B3u | 2 | 0.6596392 | 17.94970 | 144774.067 | 12.05 |
|
||
| ^1B3u | 3 | 0.7624181 | 20.74645 | 167331.435 | 93.99 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.0463496 | 1.26124 | 10172.558 | 97.42 |
|
||
| ^3B3u | 2 | 0.5917603 | 16.10262 | 129876.382 | 24.84 |
|
||
| ^3B3u | 3 | 0.7295930 | 19.85324 | 160127.152 | 97.87 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.0771384 | 2.09904 | 16929.915 | 87.58 |
|
||
| ^1B2u | 2 | 0.6596392 | 17.94970 | 144774.067 | 12.05 |
|
||
| ^1B2u | 3 | 0.7624181 | 20.74645 | 167331.435 | 93.99 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.0463496 | 1.26124 | 10172.558 | 97.42 |
|
||
| ^3B2u | 2 | 0.5917603 | 16.10262 | 129876.382 | 24.84 |
|
||
| ^3B2u | 3 | 0.7295930 | 19.85324 | 160127.152 | 97.87 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.2969367 | 8.08006 | 65170.083 | 0.06 |
|
||
| ^1B1g | 2 | 0.7822714 | 21.28669 | 171688.730 | 2.03 |
|
||
| ^1B1g | 3 | 0.8593446 | 23.38396 | 188604.340 | 93.07 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.2928491 | 7.96883 | 64272.945 | 0.23 |
|
||
| ^3B1g | 2 | 0.7010698 | 19.07708 | 153867.036 | 2.45 |
|
||
| ^3B1g | 3 | 0.8365225 | 22.76294 | 183595.473 | 97.94 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.4559939 | 12.40822 | 100079.089 | 93.41 |
|
||
| ^1B1u | 2 | 0.7706182 | 20.96959 | 169131.133 | 6.77 |
|
||
| ^1B1u | 3 | 0.8066839 | 21.95099 | 177046.649 | 9.43 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.0826050 | 2.24780 | 18129.710 | 99.50 |
|
||
| ^3B1u | 2 | 0.3068509 | 8.34984 | 67345.984 | 0.28 |
|
||
| ^3B1u | 3 | 0.3079809 | 8.38059 | 67594.001 | 0.37 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.1233012 | 3.35520 | 27061.487 | 81.95 |
|
||
| ^1B2g | 2 | 0.6121018 | 16.65614 | 134340.811 | 17.87 |
|
||
| ^1B2g | 3 | 0.7093967 | 19.30367 | 155694.587 | 93.29 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.1082791 | 2.94642 | 23764.510 | 96.30 |
|
||
| ^3B2g | 2 | 0.5345211 | 14.54506 | 117313.815 | 35.39 |
|
||
| ^3B2g | 3 | 0.6908462 | 18.79888 | 151623.211 | 97.86 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.1233012 | 3.35520 | 27061.487 | 81.95 |
|
||
| ^1B3g | 2 | 0.6121018 | 16.65614 | 134340.811 | 17.87 |
|
||
| ^1B3g | 3 | 0.7093967 | 19.30367 | 155694.587 | 93.29 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.1082791 | 2.94642 | 23764.510 | 96.30 |
|
||
| ^3B3g | 2 | 0.5345211 | 14.54506 | 117313.815 | 35.39 |
|
||
| ^3B3g | 3 | 0.6908462 | 18.79888 | 151623.211 | 97.86 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.3052204 | 8.30547 | 66988.131 | 0.07 |
|
||
| ^1Au | 2 | 0.7706180 | 20.96958 | 169131.107 | 6.77 |
|
||
| ^1Au | 3 | 0.8072546 | 21.96651 | 177171.902 | 92.07 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.3068510 | 8.34984 | 67346.013 | 0.28 |
|
||
| ^3Au | 2 | 0.6872254 | 18.70035 | 150828.537 | 3.15 |
|
||
| ^3Au | 3 | 0.7893296 | 21.47875 | 173237.814 | 98.08 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -199.0133019995
|
||
2 ^1Ag -199.0105417255
|
||
3 ^1Ag -198.6535010328
|
||
1 ^3Ag -198.5124883371
|
||
2 ^3Ag -198.4974664380
|
||
3 ^3Ag -198.4737180764
|
||
1 ^1B3u -199.2331003781
|
||
2 ^1B3u -198.6505995553
|
||
3 ^1B3u -198.5478206275
|
||
1 ^3B3u -199.2638891620
|
||
2 ^3B3u -198.7184784042
|
||
3 ^3B3u -198.5806457557
|
||
1 ^1B2u -199.2331003781
|
||
2 ^1B2u -198.6505995553
|
||
3 ^1B2u -198.5478206275
|
||
1 ^3B2u -199.2638891620
|
||
2 ^3B2u -198.7184784042
|
||
3 ^3B2u -198.5806457557
|
||
1 ^1B1g -199.0133020004
|
||
2 ^1B1g -198.5279673286
|
||
3 ^1B1g -198.4508941376
|
||
1 ^3B1g -199.0173896606
|
||
2 ^3B1g -198.6091689414
|
||
3 ^3B1g -198.4737162141
|
||
1 ^1B1u -198.8542448635
|
||
2 ^1B1u -198.5396205973
|
||
3 ^1B1u -198.5035548552
|
||
1 ^3B1u -199.2276337104
|
||
2 ^3B1u -199.0033878666
|
||
3 ^3B1u -199.0022578143
|
||
1 ^1B2g -199.1869375427
|
||
2 ^1B2g -198.6981369682
|
||
3 ^1B2g -198.6008420084
|
||
1 ^3B2g -199.2019596712
|
||
2 ^3B2g -198.7757176735
|
||
3 ^3B2g -198.6193925616
|
||
1 ^1B3g -199.1869375427
|
||
2 ^1B3g -198.6981369682
|
||
3 ^1B3g -198.6008420084
|
||
1 ^3B3g -199.2019596712
|
||
2 ^3B3g -198.7757176735
|
||
3 ^3B3g -198.6193925616
|
||
1 ^1Au -199.0050183646
|
||
2 ^1Au -198.5396207157
|
||
3 ^1Au -198.5029841582
|
||
1 ^3Au -199.0033877312
|
||
2 ^3Au -198.6230133617
|
||
3 ^3Au -198.5209091836
|
||
|
||
|
||
Total SCF energy: -198.7042855393
|
||
Total RSTAR energy: -199.3102387488
|
||
Total CC3 energy: -199.3416334912
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.1614335 | 4.39283 | 35430.552 | 0.07 |
|
||
| ^1Ag | 2 | 0.1658729 | 4.51363 | 36404.899 | 0.09 |
|
||
| ^1Ag | 3 | 0.5295237 | 14.40907 | 116217.009 | 8.50 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.7907564 | 21.51758 | 173550.960 | 80.78 |
|
||
| ^3Ag | 2 | 0.7989004 | 21.73919 | 175338.371 | 78.92 |
|
||
| ^3Ag | 3 | 0.8111981 | 22.07382 | 178037.404 | 93.59 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.0705790 | 1.92055 | 15490.291 | 81.32 |
|
||
| ^1B3u | 2 | 0.5270537 | 14.34186 | 115674.925 | 15.45 |
|
||
| ^1B3u | 3 | 0.7582577 | 20.63324 | 166418.319 | 88.19 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.0458170 | 1.24674 | 10055.676 | 96.08 |
|
||
| ^3B3u | 2 | 0.4545289 | 12.36836 | 99757.563 | 29.90 |
|
||
| ^3B3u | 3 | 0.7235808 | 19.68963 | 158807.626 | 95.89 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.0705790 | 1.92055 | 15490.291 | 81.32 |
|
||
| ^1B2u | 2 | 0.5270537 | 14.34186 | 115674.925 | 15.45 |
|
||
| ^1B2u | 3 | 0.7582577 | 20.63324 | 166418.319 | 88.19 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.0458170 | 1.24674 | 10055.676 | 96.08 |
|
||
| ^3B2u | 2 | 0.4545289 | 12.36836 | 99757.563 | 29.90 |
|
||
| ^3B2u | 3 | 0.7235808 | 19.68963 | 158807.626 | 95.89 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.1614336 | 4.39283 | 35430.585 | 0.03 |
|
||
| ^1B1g | 2 | 0.5417267 | 14.74113 | 118895.268 | 0.10 |
|
||
| ^1B1g | 3 | 0.8094824 | 22.02714 | 177660.850 | 0.19 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.1551331 | 4.22139 | 34047.773 | 0.13 |
|
||
| ^3B1g | 2 | 0.4628809 | 12.59563 | 101590.605 | 0.28 |
|
||
| ^3B1g | 3 | 0.7961681 | 21.66484 | 174738.697 | 0.05 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.4339659 | 11.80881 | 95244.504 | 88.69 |
|
||
| ^1B1u | 2 | 0.5281391 | 14.37140 | 115913.143 | 0.10 |
|
||
| ^1B1u | 3 | 0.5998520 | 16.32280 | 131652.296 | 8.01 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.0978931 | 2.66381 | 21485.051 | 99.43 |
|
||
| ^3B1u | 2 | 0.1737191 | 4.72714 | 38126.929 | 0.15 |
|
||
| ^3B1u | 3 | 0.1750623 | 4.76369 | 38421.731 | 0.67 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.1052523 | 2.86406 | 23100.203 | 70.80 |
|
||
| ^1B2g | 2 | 0.4890945 | 13.30894 | 107343.840 | 25.70 |
|
||
| ^1B2g | 3 | 0.7066612 | 19.22923 | 155094.202 | 90.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.0987466 | 2.68703 | 21672.369 | 93.09 |
|
||
| ^3B2g | 2 | 0.4040355 | 10.99436 | 88675.533 | 47.92 |
|
||
| ^3B2g | 3 | 0.6882148 | 18.72728 | 151045.689 | 96.73 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.1052523 | 2.86406 | 23100.203 | 70.80 |
|
||
| ^1B3g | 2 | 0.4890945 | 13.30894 | 107343.840 | 25.70 |
|
||
| ^1B3g | 3 | 0.7066612 | 19.22923 | 155094.202 | 90.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.0987466 | 2.68703 | 21672.369 | 93.09 |
|
||
| ^3B3g | 2 | 0.4040355 | 10.99436 | 88675.533 | 47.92 |
|
||
| ^3B3g | 3 | 0.6882148 | 18.72728 | 151045.689 | 96.73 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.1720785 | 4.68249 | 37766.866 | 0.04 |
|
||
| ^1Au | 2 | 0.5281372 | 14.37134 | 115912.717 | 0.10 |
|
||
| ^1Au | 3 | 0.7971060 | 21.69036 | 174944.552 | 5.40 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.1737186 | 4.72712 | 38126.820 | 0.15 |
|
||
| ^3Au | 2 | 0.4446239 | 12.09883 | 97583.677 | 0.26 |
|
||
| ^3Au | 3 | 0.7799619 | 21.22384 | 171181.843 | 19.29 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -199.1802000172
|
||
2 ^1Ag -199.1757605630
|
||
3 ^1Ag -198.8121098330
|
||
1 ^3Ag -198.5508771260
|
||
2 ^3Ag -198.5427330814
|
||
3 ^3Ag -198.5304353849
|
||
1 ^1B3u -199.2710545296
|
||
2 ^1B3u -198.8145797487
|
||
3 ^1B3u -198.5833758326
|
||
1 ^3B3u -199.2958164605
|
||
2 ^3B3u -198.8871045869
|
||
3 ^3B3u -198.6180527003
|
||
1 ^1B2u -199.2710545296
|
||
2 ^1B2u -198.8145797487
|
||
3 ^1B2u -198.5833758326
|
||
1 ^3B2u -199.2958164605
|
||
2 ^3B2u -198.8871045869
|
||
3 ^3B2u -198.6180527003
|
||
1 ^1B1g -199.1801998643
|
||
2 ^1B1g -198.7999067847
|
||
3 ^1B1g -198.5321510894
|
||
1 ^3B1g -199.1865004221
|
||
2 ^3B1g -198.8787526324
|
||
3 ^3B1g -198.5454654009
|
||
1 ^1B1u -198.9076675964
|
||
2 ^1B1u -198.8134943456
|
||
3 ^1B1u -198.7417814892
|
||
1 ^3B1u -199.2437403971
|
||
2 ^3B1u -199.1679144188
|
||
3 ^3B1u -199.1665712017
|
||
1 ^1B2g -199.2363812191
|
||
2 ^1B2g -198.8525389664
|
||
3 ^1B2g -198.6349723052
|
||
1 ^3B2g -199.2428869115
|
||
2 ^3B2g -198.9375980292
|
||
3 ^3B2g -198.6534186878
|
||
1 ^1B3g -199.2363812191
|
||
2 ^1B3g -198.8525389664
|
||
3 ^1B3g -198.6349723052
|
||
1 ^3B3g -199.2428869115
|
||
2 ^3B3g -198.9375980292
|
||
3 ^3B3g -198.6534186878
|
||
1 ^1Au -199.1695549865
|
||
2 ^1Au -198.8134962864
|
||
3 ^1Au -198.5445274541
|
||
1 ^3Au -199.1679149163
|
||
2 ^3Au -198.8970095414
|
||
3 ^3Au -198.5616716201
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 117718.083 29609.088
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 23 04:31:17 2020
|
||
Host name : nazare049.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 32 hours 42 minutes 1 second
|
||
Total wall time used in DALTON: 8 hours 13 minutes 30 seconds
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 23 04:31:17 2020
|
||
Host name : nazare049.cluster
|