8421 lines
342 KiB
Plaintext
8421 lines
342 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 19:38:59 2020
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Host name : nazare095.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/HCl/QZ
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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Compilation information
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-----------------------
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Who compiled | blondel-a
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Host | jaws.cluster
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System | Linux-3.10.0-862.9.1.el7.x86_64
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||
CMake generator | Unix Makefiles
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||
Processor | x86_64
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||
64-bit integers | ON
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||
MPI | OFF
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||
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/ifort
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||
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/icc
|
||
C compiler version | icc (ICC) 18.0.3 20180410
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||
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/icpc
|
||
C++ compiler version | icpc (ICC) 18.0.3 20180410
|
||
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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*CCEXCI
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.NCCEXCI
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3 3 3 3
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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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CO/Scan
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Dalton Run w/o symmetry
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AtomTypes=2 Charge=0 Cartesian
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Charge=1.0 Atoms=1
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H 0.0000000 0.0000000000 0.000
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Charge=17.0 Atoms=1
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Cl 0.00000000 0.0000000000 3.400
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*******************************************************************
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*********** Output from DALTON general input processing ***********
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*******************************************************************
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|
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--------------------------------------------------------------------------------
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Overall default print level: 0
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Print level for DALTON.STAT: 1
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|
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HERMIT 1- and 2-electron integral sections will be executed
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||
"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
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--------------------------------------------------------------------------------
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****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: CO/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: 1.00000
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Number of symmetry independent centers: 1
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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 = 1 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
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Atomic type no. 2
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--------------------
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Nuclear charge: 17.00000
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Number of symmetry independent centers: 1
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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 = 17 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
|
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|
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SYMADD: Requested addition of symmetry
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--------------------------------------
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|
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Symmetry test threshold: 5.00E-06
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@ The molecule is centered at center of mass and rotated
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@ so principal axes of inertia are along coordinate axes.
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Symmetry class found: C(oo,v)
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Symmetry Independent Centres
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----------------------------
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17 : 0.00000000 0.00000000 0.09524518 Isotope 1
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1 : 0.00000000 0.00000000 -3.30475482 Isotope 1
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|
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The following elements were found: X Y
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|
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SYMGRP: Point group information
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-------------------------------
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@ Full point group is: C(oo,v)
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@ Represented as: C2v
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@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
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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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||
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* Group multiplication table
|
||
|
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| E C2z Oxz Oyz
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-----+--------------------
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E | E C2z Oxz Oyz
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C2z | C2z E Oyz Oxz
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Oxz | Oxz Oyz E C2z
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Oyz | Oyz Oxz C2z E
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||
|
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* Character table
|
||
|
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| E C2z Oxz Oyz
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||
-----+--------------------
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A1 | 1 1 1 1
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B1 | 1 -1 1 -1
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B2 | 1 -1 -1 1
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A2 | 1 1 -1 -1
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||
|
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* Direct product table
|
||
|
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| A1 B1 B2 A2
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-----+--------------------
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A1 | A1 B1 B2 A2
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B1 | B1 A1 A2 B2
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||
B2 | B2 A2 A1 B1
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A2 | A2 B2 B1 A1
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||
|
||
|
||
Isotopic Masses
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||
---------------
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||
|
||
H 1.007825
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||
Cl 34.968853
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||
|
||
Total mass: 35.976678 amu
|
||
Natural abundance: 75.759 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 2
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVQZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
H 1 1.0000 37 35 [6s3p2d1f|4s3p2d1f]
|
||
Cl 1 17.0000 102 74 [16s11p3d2f1g|6s5p3d2f1g]
|
||
----------------------------------------------------------------------
|
||
total: 2 18.0000 139 109
|
||
----------------------------------------------------------------------
|
||
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
|
||
H : 1 x 0.0000000000 2 y 0.0000000000 3 z -3.3047548248
|
||
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0952451752
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 2 2 2 0
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 H z 3
|
||
2 Cl z 6
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
3 H x 1
|
||
4 Cl x 4
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
5 H y 2
|
||
6 Cl y 5
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
H Cl
|
||
------ ------
|
||
H : 0.000000
|
||
Cl : 1.799203 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr)
|
||
between atoms 2 and 1, "Cl " and "H ".
|
||
|
||
Min HX interatomic separation is 1.7992 Angstrom ( 3.4000 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 3.171068 0.000000 1.000000 0.000000
|
||
IC 3.171068 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 159371.86 MHz ( 5.316073 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 5.000000000000 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 48 25 25 11
|
||
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 H s 1
|
||
2 H s 2
|
||
3 H s 3
|
||
4 H s 4
|
||
5 H pz 7
|
||
6 H pz 10
|
||
7 H pz 13
|
||
8 H dxx 14
|
||
9 H dyy 17
|
||
10 H dzz 19
|
||
11 H dxx 20
|
||
12 H dyy 23
|
||
13 H dzz 25
|
||
14 H fxxz 28
|
||
15 H fyyz 33
|
||
16 H fzzz 35
|
||
17 Cl s 36
|
||
18 Cl s 37
|
||
19 Cl s 38
|
||
20 Cl s 39
|
||
21 Cl s 40
|
||
22 Cl s 41
|
||
23 Cl pz 44
|
||
24 Cl pz 47
|
||
25 Cl pz 50
|
||
26 Cl pz 53
|
||
27 Cl pz 56
|
||
28 Cl dxx 57
|
||
29 Cl dyy 60
|
||
30 Cl dzz 62
|
||
31 Cl dxx 63
|
||
32 Cl dyy 66
|
||
33 Cl dzz 68
|
||
34 Cl dxx 69
|
||
35 Cl dyy 72
|
||
36 Cl dzz 74
|
||
37 Cl fxxz 77
|
||
38 Cl fyyz 82
|
||
39 Cl fzzz 84
|
||
40 Cl fxxz 87
|
||
41 Cl fyyz 92
|
||
42 Cl fzzz 94
|
||
43 Cl g500 95
|
||
44 Cl g500 98
|
||
45 Cl g500 100
|
||
46 Cl g500 105
|
||
47 Cl g500 107
|
||
48 Cl g500 109
|
||
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
49 H px 5
|
||
50 H px 8
|
||
51 H px 11
|
||
52 H dxz 16
|
||
53 H dxz 22
|
||
54 H fxxx 26
|
||
55 H fxyy 29
|
||
56 H fxzz 31
|
||
57 Cl px 42
|
||
58 Cl px 45
|
||
59 Cl px 48
|
||
60 Cl px 51
|
||
61 Cl px 54
|
||
62 Cl dxz 59
|
||
63 Cl dxz 65
|
||
64 Cl dxz 71
|
||
65 Cl fxxx 75
|
||
66 Cl fxyy 78
|
||
67 Cl fxzz 80
|
||
68 Cl fxxx 85
|
||
69 Cl fxyy 88
|
||
70 Cl fxzz 90
|
||
71 Cl g500 97
|
||
72 Cl g500 102
|
||
73 Cl g500 104
|
||
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
74 H py 6
|
||
75 H py 9
|
||
76 H py 12
|
||
77 H dyz 18
|
||
78 H dyz 24
|
||
79 H fxxy 27
|
||
80 H fyyy 32
|
||
81 H fyzz 34
|
||
82 Cl py 43
|
||
83 Cl py 46
|
||
84 Cl py 49
|
||
85 Cl py 52
|
||
86 Cl py 55
|
||
87 Cl dyz 61
|
||
88 Cl dyz 67
|
||
89 Cl dyz 73
|
||
90 Cl fxxy 76
|
||
91 Cl fyyy 81
|
||
92 Cl fyzz 83
|
||
93 Cl fxxy 86
|
||
94 Cl fyyy 91
|
||
95 Cl fyzz 93
|
||
96 Cl g500 99
|
||
97 Cl g500 106
|
||
98 Cl g500 108
|
||
|
||
|
||
Symmetry A2 ( 4)
|
||
|
||
99 H dxy 15
|
||
100 H dxy 21
|
||
101 H fxyz 30
|
||
102 Cl dxy 58
|
||
103 Cl dxy 64
|
||
104 Cl dxy 70
|
||
105 Cl fxyz 79
|
||
106 Cl fxyz 89
|
||
107 Cl g500 96
|
||
108 Cl g500 101
|
||
109 Cl g500 103
|
||
|
||
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
|
||
|
||
Symmetries of magnetic field: B2 (3) B1 (2) A2 (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
|
||
--------------------------------------
|
||
|
||
au Debye C m (/(10**-30)
|
||
|
||
z -1.68558685 -4.28433414 -14.29100042
|
||
|
||
|
||
Time used in DERHAM is 0.20 seconds
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 4120117 ( 22.9% )
|
||
HERMIT - Megabytes written: 47.178
|
||
|
||
Time used in TWOINT is 2.87 seconds
|
||
Total CPU time used in HERMIT: 3.40 seconds
|
||
Total wall time used in HERMIT: 0.86 seconds
|
||
|
||
|
||
.----------------------------------.
|
||
| End of Integral Section (HERMIT) |
|
||
`----------------------------------'
|
||
|
||
|
||
|
||
.--------------------------------------------.
|
||
| Starting in Wave Function Section (SIRIUS) |
|
||
`--------------------------------------------'
|
||
|
||
NCCEXCI for singlet: 3 3 3 3
|
||
NCCEXCI for triplet: 3 3 3 3
|
||
|
||
*** Output from Huckel module :
|
||
|
||
Using EWMO model: T
|
||
Using EHT model: F
|
||
Number of Huckel orbitals each symmetry: 9 3 3 1
|
||
|
||
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
|
||
which normally is better than Extended Huckel Theory.
|
||
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 1
|
||
-104.884254 -10.683553 -8.072298 -2.401727 -0.655910
|
||
-0.340408 -0.222224 -0.194063 -0.021712
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 2
|
||
-8.072200 -0.506400 -0.055556
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 3
|
||
-8.072200 -0.506400 -0.055556
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 4
|
||
-0.055556
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 19:39:00 2020
|
||
Host name : nazare095.cluster
|
||
|
||
Title lines from ".mol" input file:
|
||
CO/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 EWMO " 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 4 (point group: C2v)
|
||
@ Reference state symmetry 1 (irrep name : A1 )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4
|
||
@ | A1 B1 B2 A2
|
||
--- | --- --- --- ---
|
||
@ Total number of orbitals 109 | 48 25 25 11
|
||
@ Number of basis functions 109 | 48 25 25 11
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 9 | 5 2 2 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
|
||
-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 0.87 seconds
|
||
WALL time used in FORMSUP is 0.29 seconds
|
||
@ 1 -459.964363645 1.40D+00 -4.60D+02 5 2 2 0
|
||
Virial theorem: -V/T = 2.004276
|
||
@ MULPOP H 0.08; Cl -0.08;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -460.024453932 2.65D-01 -6.01D-02 5 2 2 0
|
||
Virial theorem: -V/T = 1.999675
|
||
@ MULPOP H 0.20; Cl -0.20;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -460.028534794 8.31D-02 -4.08D-03 5 2 2 0
|
||
Virial theorem: -V/T = 2.001187
|
||
@ MULPOP H 0.20; Cl -0.20;
|
||
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -460.029006434 1.96D-02 -4.72D-04 5 2 2 0
|
||
Virial theorem: -V/T = 2.000732
|
||
@ MULPOP H 0.21; Cl -0.21;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -460.029081484 6.13D-03 -7.51D-05 5 2 2 0
|
||
Virial theorem: -V/T = 2.000765
|
||
@ MULPOP H 0.22; Cl -0.22;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -460.029090075 1.64D-03 -8.59D-06 5 2 2 0
|
||
Virial theorem: -V/T = 2.000775
|
||
@ MULPOP H 0.23; Cl -0.23;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -460.029090528 2.47D-04 -4.53D-07 5 2 2 0
|
||
Virial theorem: -V/T = 2.000777
|
||
@ MULPOP H 0.23; Cl -0.23;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -460.029090536 5.83D-05 -8.16D-09 5 2 2 0
|
||
Virial theorem: -V/T = 2.000776
|
||
@ MULPOP H 0.23; Cl -0.23;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -460.029090537 1.20D-05 -4.37D-10 5 2 2 0
|
||
Virial theorem: -V/T = 2.000776
|
||
@ MULPOP H 0.23; Cl -0.23;
|
||
-----------------------------------------------------------------------------
|
||
@ 10 -460.029090537 1.47D-06 -1.90D-11 5 2 2 0
|
||
Virial theorem: -V/T = 2.000776
|
||
@ MULPOP H 0.23; Cl -0.23;
|
||
-----------------------------------------------------------------------------
|
||
@ 11 -460.029090537 3.67D-07 -4.55D-13 5 2 2 0
|
||
|
||
@ *** DIIS converged in 11 iterations !
|
||
@ Converged SCF energy, gradient: -460.029090536952 3.67D-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 : 5 2 2 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 A1 -104.86085439 -10.58037757 -8.04687250 -1.06154940 -0.52069895
|
||
0.00010937 0.23334835 0.25171966 0.35453455 0.52661231
|
||
0.60700052 0.92656977 0.93613639 1.13316482 1.37075514
|
||
1.45242633 1.47954488 1.52153147 1.92611176 2.10949279
|
||
2.23573946 2.31911345 2.45011887 3.07082263 3.17881014
|
||
|
||
2 B1 -8.04543796 -0.46601022 0.30177497 0.42540051 0.68909125
|
||
1.13971878 1.45549783 1.56817004 1.61270566 1.88159522
|
||
2.31328277 2.54547725 3.93175860 3.96107466 4.04716857
|
||
4.30345116 4.48981164 4.51017306 5.98542818 6.21736857
|
||
6.45213382 8.40666768
|
||
|
||
3 B2 -8.04543796 -0.46601022 0.30177497 0.42540051 0.68909125
|
||
1.13971878 1.45549783 1.56817004 1.61270566 1.88159522
|
||
2.31328277 2.54547725 3.93175860 3.96107466 4.04716857
|
||
4.30345116 4.48981164 4.51017306 5.98542818 6.21736857
|
||
6.45213382 8.40666768
|
||
|
||
4 A2 0.52661231 1.47954488 1.52153147 2.10949279 3.92736304
|
||
3.94950275 4.01950677 4.29905306 6.07046365 8.07632940
|
||
8.71624241
|
||
|
||
E(LUMO) : 0.00010937 au (symmetry 1)
|
||
- E(HOMO) : -0.46601022 au (symmetry 3)
|
||
------------------------------------------
|
||
gap : 0.46611959 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 1.741 0.507
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -460.029090536952
|
||
@ Nuclear repulsion: 5.000000000000
|
||
@ Electronic energy: -465.029090536952
|
||
|
||
@ Final gradient norm: 0.000000366947
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 19:39:00 2020
|
||
Host name : nazare095.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 (A1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 H :s -0.0000 -0.0003 -0.0002 0.1373 0.5777 0.6842 0.1002
|
||
2 H :s 0.0000 0.0000 -0.0000 -0.0046 -0.0198 0.0082 -0.2288
|
||
3 H :s -0.0000 0.0002 -0.0001 -0.0293 -0.0293 -0.2887 2.1609
|
||
4 H :s -0.0000 0.0002 -0.0000 -0.0307 -0.0504 0.8597 -1.7878
|
||
5 H :pz -0.0000 -0.0000 0.0000 -0.0019 0.0023 0.0121 -0.0602
|
||
6 H :pz 0.0000 -0.0001 -0.0002 0.0148 0.0048 -0.0619 0.2191
|
||
7 H :pz -0.0000 0.0001 -0.0001 0.0079 0.0295 0.0037 -0.1194
|
||
8 H :dxx -0.0000 -0.0000 -0.0000 0.0002 0.0004 0.0024 -0.0107
|
||
9 H :dyy -0.0000 -0.0000 -0.0000 0.0002 0.0004 0.0024 -0.0107
|
||
10 H :dzz -0.0000 -0.0000 -0.0000 0.0004 0.0007 0.0023 -0.0102
|
||
11 H :dxx 0.0000 -0.0000 -0.0000 0.0006 -0.0005 0.0194 -0.1301
|
||
12 H :dyy 0.0000 -0.0000 -0.0000 0.0006 -0.0005 0.0194 -0.1301
|
||
13 H :dzz -0.0000 0.0000 -0.0000 0.0028 0.0032 0.0219 -0.1284
|
||
14 H :fxxz -0.0000 -0.0000 -0.0000 -0.0011 0.0001 0.0057 -0.0245
|
||
15 H :fyyz -0.0000 -0.0000 -0.0000 -0.0011 0.0001 0.0057 -0.0245
|
||
16 H :fzzz 0.0000 0.0000 0.0000 -0.0009 0.0006 0.0056 -0.0222
|
||
17 Cl :s 1.0002 -0.0001 -0.0000 0.0001 -0.0002 -0.0001 -0.0059
|
||
18 Cl :s 0.0025 -1.0030 0.0014 -0.0006 -0.0064 -0.0068 -0.1000
|
||
19 Cl :s 0.0065 -0.0087 -0.0075 0.9751 -0.1701 -0.2074 -0.1784
|
||
20 Cl :s 0.0011 0.0093 -0.0009 0.0156 0.0068 0.0518 1.8904
|
||
21 Cl :s -0.0034 -0.0167 0.0011 -0.0325 0.0029 0.2176 -1.5069
|
||
22 Cl :s -0.0015 0.0008 0.0020 -0.0019 -0.0849 -0.8821 -3.3616
|
||
23 Cl :pz -0.0021 -0.0044 0.9877 -0.0008 0.0093 -0.0867 0.0591
|
||
24 Cl :pz -0.0068 -0.0249 -0.0391 -0.0124 -0.7018 0.2729 0.4311
|
||
25 Cl :pz 0.0039 0.0159 0.0255 0.0130 0.0101 0.3998 -0.2687
|
||
26 Cl :pz 0.0041 0.0157 0.0255 -0.0176 -0.0425 -0.6553 0.4880
|
||
27 Cl :pz 0.0015 0.0057 0.0082 0.0030 0.0158 0.5686 -0.3079
|
||
28 Cl :dxx -0.0006 0.0030 0.0012 0.0001 -0.0067 -0.0070 0.0427
|
||
29 Cl :dyy -0.0006 0.0030 0.0012 0.0001 -0.0067 -0.0070 0.0427
|
||
30 Cl :dzz -0.0006 -0.0002 -0.0010 0.0016 0.0151 0.0170 0.0808
|
||
31 Cl :dxx -0.0001 -0.0040 -0.0008 0.0014 0.0087 0.0175 0.2517
|
||
32 Cl :dyy -0.0001 -0.0040 -0.0008 0.0014 0.0087 0.0175 0.2517
|
||
33 Cl :dzz -0.0000 0.0050 0.0055 -0.0004 -0.0109 -0.0106 0.2473
|
||
34 Cl :dxx -0.0001 0.0011 0.0001 0.0029 0.0006 0.0790 0.6633
|
||
35 Cl :dyy -0.0001 0.0011 0.0001 0.0029 0.0006 0.0790 0.6633
|
||
36 Cl :dzz -0.0001 0.0009 0.0002 0.0035 0.0284 0.0881 0.7952
|
||
40 Cl :fxxz -0.0001 -0.0005 -0.0009 0.0029 0.0066 0.0874 -0.0622
|
||
41 Cl :fyyz -0.0001 -0.0005 -0.0009 0.0029 0.0066 0.0874 -0.0622
|
||
42 Cl :fzzz -0.0001 -0.0004 -0.0011 0.0013 0.0006 0.0889 -0.0586
|
||
43 Cl :g500 -0.0000 0.0007 0.0002 0.0001 -0.0012 -0.0015 0.0145
|
||
44 Cl :g500 -0.0001 0.0015 0.0003 0.0003 -0.0024 -0.0030 0.0291
|
||
45 Cl :g500 -0.0001 0.0006 -0.0003 0.0006 0.0012 0.0026 0.0285
|
||
46 Cl :g500 -0.0000 0.0007 0.0002 0.0001 -0.0012 -0.0015 0.0145
|
||
47 Cl :g500 -0.0001 0.0006 -0.0003 0.0006 0.0012 0.0026 0.0285
|
||
48 Cl :g500 -0.0000 -0.0001 -0.0005 0.0007 0.0030 0.0044 0.0160
|
||
|
||
Orbital 8 9 10 11 12 13 14
|
||
1 H :s 0.0360 0.1887 0.0000 -0.1527 0.9480 -0.0772 -2.4111
|
||
2 H :s 0.1362 0.0455 -0.0000 -0.1636 -0.0153 0.0038 -1.4653
|
||
3 H :s -1.1726 -0.1177 -0.0000 1.4409 0.0903 0.1020 6.9149
|
||
4 H :s 1.2488 -1.9558 -0.0000 -0.6345 1.4000 -0.9993 -0.0825
|
||
5 H :pz -0.0032 -0.1546 0.0000 -0.4448 0.7301 -0.2193 0.2532
|
||
6 H :pz 0.0000 0.5671 -0.0000 1.6011 -2.7216 0.8142 -0.9812
|
||
7 H :pz -0.1154 -0.5202 0.0000 -0.9619 2.6154 -0.6639 1.1665
|
||
8 H :dxx 0.0041 -0.0011 0.0013 -0.0051 0.0120 0.0002 -0.0264
|
||
9 H :dyy 0.0041 -0.0011 -0.0013 -0.0051 0.0120 0.0002 -0.0264
|
||
10 H :dzz 0.0064 -0.0004 0.0000 -0.0081 0.0011 -0.0014 -0.0343
|
||
11 H :dxx 0.0718 0.0126 -0.0079 -0.0876 0.0445 -0.0060 -0.5573
|
||
12 H :dyy 0.0718 0.0126 0.0079 -0.0876 0.0445 -0.0060 -0.5573
|
||
13 H :dzz 0.0535 -0.0401 -0.0000 -0.0424 0.1446 -0.0113 -0.4757
|
||
14 H :fxxz -0.0011 -0.0571 0.0002 -0.1638 0.2670 -0.0764 0.0859
|
||
15 H :fyyz -0.0011 -0.0571 -0.0002 -0.1638 0.2670 -0.0764 0.0859
|
||
16 H :fzzz -0.0005 -0.0605 0.0000 -0.1631 0.2751 -0.0838 0.0983
|
||
17 Cl :s -0.0114 0.0059 0.0000 -0.0022 0.0066 0.0311 -0.0022
|
||
18 Cl :s -0.1920 0.1019 0.0000 -0.0375 0.1215 0.5963 -0.0425
|
||
19 Cl :s -0.2322 0.1258 0.0000 -0.0591 0.4371 2.2710 -0.1466
|
||
20 Cl :s 3.8916 -2.3225 -0.0000 0.8141 -2.0149 -11.9730 1.0593
|
||
21 Cl :s -1.7735 -0.0079 0.0000 -0.7613 4.4061 12.7427 -1.1046
|
||
22 Cl :s -10.3581 8.7674 0.0000 -1.0930 -2.6411 17.4014 -2.0367
|
||
23 Cl :pz 0.3786 1.0309 -0.0000 -0.5184 -0.3781 -0.2342 -0.9691
|
||
24 Cl :pz 1.4636 4.0066 -0.0000 -1.9103 -0.8830 -0.7524 -3.0331
|
||
25 Cl :pz -1.8401 -4.5314 0.0000 2.3050 2.8649 1.3074 5.3837
|
||
26 Cl :pz 3.2401 7.3161 0.0000 -3.8055 -6.0714 -2.4709 -9.6690
|
||
27 Cl :pz -0.9856 -3.8970 0.0000 1.1650 2.2137 -0.3362 2.2245
|
||
28 Cl :dxx 0.1146 -0.0471 -0.0685 0.0706 -0.0315 -0.3213 0.0459
|
||
29 Cl :dyy 0.1146 -0.0471 0.0685 0.0706 -0.0315 -0.3213 0.0459
|
||
30 Cl :dzz 0.1029 -0.0908 0.0000 -0.0766 -0.1052 -0.2571 -0.0205
|
||
31 Cl :dxx 0.5179 -0.3314 -0.0532 0.0928 -0.2551 -1.6121 0.0973
|
||
32 Cl :dyy 0.5179 -0.3314 0.0532 0.0928 -0.2551 -1.6121 0.0973
|
||
33 Cl :dzz 0.5206 -0.2798 -0.0000 0.1652 -0.3027 -1.6623 0.2423
|
||
34 Cl :dxx 1.7729 -1.3283 -0.4865 0.4860 0.1462 -4.0651 0.3966
|
||
35 Cl :dyy 1.7729 -1.3283 0.4865 0.4860 0.1462 -4.0651 0.3966
|
||
36 Cl :dzz 1.7964 -1.1531 -0.0000 -0.1544 -1.1162 -3.7769 -0.1120
|
||
37 Cl :fxxz -0.0131 -0.0214 -0.0001 0.0069 0.0390 0.0083 0.0456
|
||
38 Cl :fyyz -0.0131 -0.0214 0.0001 0.0069 0.0390 0.0083 0.0456
|
||
39 Cl :fzzz -0.0072 -0.0079 -0.0000 0.0054 0.0186 0.0108 0.0257
|
||
40 Cl :fxxz -0.4211 -0.9468 0.0033 0.5007 0.7938 0.3349 1.2512
|
||
41 Cl :fyyz -0.4211 -0.9468 -0.0033 0.5007 0.7938 0.3349 1.2512
|
||
42 Cl :fzzz -0.4425 -1.0010 0.0000 0.5062 0.8718 0.3236 1.4561
|
||
43 Cl :g500 0.0303 -0.0132 0.0084 0.0080 -0.0191 -0.0867 0.0146
|
||
44 Cl :g500 0.0606 -0.0263 -0.0000 0.0160 -0.0382 -0.1734 0.0292
|
||
45 Cl :g500 0.0591 -0.0415 0.0071 0.0148 -0.0178 -0.1643 0.0111
|
||
46 Cl :g500 0.0303 -0.0132 -0.0084 0.0080 -0.0191 -0.0867 0.0146
|
||
47 Cl :g500 0.0591 -0.0415 -0.0071 0.0148 -0.0178 -0.1643 0.0111
|
||
48 Cl :g500 0.0295 -0.0254 0.0000 -0.0024 -0.0045 -0.0777 -0.0099
|
||
|
||
Orbital 15
|
||
1 H :s 0.6804
|
||
2 H :s 0.7026
|
||
3 H :s -3.4789
|
||
4 H :s 0.6716
|
||
5 H :pz -0.5823
|
||
6 H :pz 2.2395
|
||
7 H :pz -1.5597
|
||
10 H :dzz 0.0107
|
||
11 H :dxx 0.2036
|
||
12 H :dyy 0.2036
|
||
13 H :dzz 0.3482
|
||
14 H :fxxz -0.2094
|
||
15 H :fyyz -0.2094
|
||
16 H :fzzz -0.2112
|
||
18 Cl :s -0.1179
|
||
19 Cl :s -0.4818
|
||
20 Cl :s 3.2146
|
||
21 Cl :s -3.3307
|
||
22 Cl :s -4.4585
|
||
23 Cl :pz -3.2937
|
||
24 Cl :pz -10.7571
|
||
25 Cl :pz 15.5375
|
||
26 Cl :pz -25.4508
|
||
27 Cl :pz 4.7266
|
||
28 Cl :dxx -0.0276
|
||
29 Cl :dyy -0.0276
|
||
30 Cl :dzz 0.2412
|
||
31 Cl :dxx 0.5698
|
||
32 Cl :dyy 0.5698
|
||
33 Cl :dzz 0.2412
|
||
34 Cl :dxx 1.1285
|
||
35 Cl :dyy 1.1285
|
||
36 Cl :dzz 1.2779
|
||
37 Cl :fxxz 0.0711
|
||
38 Cl :fyyz 0.0711
|
||
39 Cl :fzzz 0.0459
|
||
40 Cl :fxxz 3.3582
|
||
41 Cl :fyyz 3.3582
|
||
42 Cl :fzzz 3.5099
|
||
44 Cl :g500 -0.0120
|
||
45 Cl :g500 0.0691
|
||
47 Cl :g500 0.0691
|
||
48 Cl :g500 0.0654
|
||
|
||
Molecular orbitals for symmetry species 2 (B1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 H :px -0.0000 -0.0039 -0.0791 -0.4621 0.6010 -0.1356 0.4698
|
||
2 H :px 0.0001 0.0088 0.2765 1.6650 -2.1944 0.5062 -1.7664
|
||
3 H :px 0.0001 -0.0174 -0.1538 -0.9722 1.4100 -0.1281 0.2640
|
||
4 H :dxz -0.0000 0.0000 -0.0009 -0.0017 0.0007 -0.0043 0.0192
|
||
5 H :dxz 0.0001 -0.0030 0.0070 0.0065 -0.0115 0.0355 -0.1585
|
||
6 H :fxxx -0.0000 -0.0012 -0.0299 -0.1732 0.2236 -0.0530 0.1808
|
||
7 H :fxyy -0.0000 -0.0012 -0.0299 -0.1732 0.2236 -0.0530 0.1808
|
||
8 H :fxzz 0.0000 -0.0014 -0.0278 -0.1729 0.2283 -0.0484 0.1743
|
||
9 Cl :px 1.0021 0.0066 1.2242 -0.2446 0.1251 3.2664 0.2624
|
||
10 Cl :px 0.0029 -0.9554 4.7072 -0.8697 0.4300 10.4763 0.8862
|
||
11 Cl :px -0.0055 -0.0273 -5.3151 1.0171 -0.5220 -15.7922 -1.1579
|
||
12 Cl :px -0.0042 0.0287 8.4097 -1.5308 0.8137 26.0758 1.7389
|
||
13 Cl :px -0.0010 -0.0357 -3.2210 0.7907 -0.6087 -4.8312 -0.3869
|
||
14 Cl :dxz -0.0028 0.0018 0.0070 0.1043 0.1239 -0.0062 0.7326
|
||
15 Cl :dxz 0.0078 -0.0005 0.0060 0.0225 0.0681 0.0160 -1.3107
|
||
16 Cl :dxz -0.0001 0.0065 0.0458 0.5308 0.9107 0.0076 -0.8844
|
||
17 Cl :fxxx 0.0005 0.0008 -0.0166 0.0034 -0.0018 -0.0658 -0.0093
|
||
18 Cl :fxyy 0.0005 0.0008 -0.0166 0.0034 -0.0018 -0.0658 -0.0093
|
||
19 Cl :fxzz 0.0007 -0.0004 -0.0155 -0.0031 0.0021 -0.0677 0.0217
|
||
20 Cl :fxxx 0.0003 -0.0033 -1.1358 0.2039 -0.1054 -3.5865 -0.1677
|
||
21 Cl :fxyy 0.0003 -0.0033 -1.1358 0.2039 -0.1054 -3.5865 -0.1677
|
||
22 Cl :fxzz 0.0002 -0.0080 -1.1356 0.2182 -0.1067 -3.5757 -0.5695
|
||
23 Cl :g500 -0.0008 0.0001 -0.0012 -0.0033 -0.0121 -0.0034 0.2425
|
||
24 Cl :g500 -0.0008 0.0001 -0.0012 -0.0033 -0.0121 -0.0034 0.2425
|
||
25 Cl :g500 -0.0008 0.0001 -0.0008 -0.0026 -0.0081 -0.0029 0.2465
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 H :px 0.0000 -0.5417 -2.1816 -0.0165 0.3476
|
||
2 H :px -0.0000 2.0760 8.3094 0.0462 -1.3351
|
||
3 H :px 0.0000 -0.8396 -1.6657 -0.0721 0.8137
|
||
4 H :dxz 0.0000 -0.0264 0.0067 0.0087 -0.1318
|
||
5 H :dxz -0.0000 0.2057 -0.0735 -0.0965 1.1879
|
||
6 H :fxxx -0.0007 -0.2003 -0.8300 -0.0074 0.1312
|
||
7 H :fxyy 0.0021 -0.2003 -0.8300 -0.0074 0.1312
|
||
8 H :fxzz 0.0000 -0.2189 -0.8266 -0.0040 0.1179
|
||
9 Cl :px 0.0000 -0.2453 -0.3024 1.0283 -0.3438
|
||
10 Cl :px 0.0000 -0.8505 -0.9766 4.7387 -1.0233
|
||
11 Cl :px -0.0000 1.2096 1.3694 -11.5018 0.7363
|
||
12 Cl :px -0.0000 -2.0934 -2.0925 30.9267 0.4524
|
||
13 Cl :px -0.0000 0.5682 0.6264 -2.7540 0.1462
|
||
14 Cl :dxz 0.0000 0.5858 0.0821 0.0150 -0.0702
|
||
15 Cl :dxz -0.0000 -0.9948 -0.1003 -0.0507 0.2620
|
||
16 Cl :dxz 0.0000 -0.7848 -0.1741 -0.0775 0.6831
|
||
17 Cl :fxxx 0.0216 0.0156 -0.0005 -0.1835 -0.0194
|
||
18 Cl :fxyy -0.0648 0.0156 -0.0005 -0.1835 -0.0194
|
||
19 Cl :fxzz 0.0000 -0.0309 0.0227 -0.1835 0.0068
|
||
20 Cl :fxxx -0.2167 0.1669 0.3399 -4.2286 0.0559
|
||
21 Cl :fxyy 0.6501 0.1669 0.3399 -4.2286 0.0559
|
||
22 Cl :fxzz -0.0000 0.7698 0.0871 -4.1567 -0.5053
|
||
23 Cl :g500 0.0005 0.1847 0.0266 0.0066 -0.0222
|
||
24 Cl :g500 -0.0014 0.1847 0.0266 0.0066 -0.0222
|
||
25 Cl :g500 0.0000 0.1854 0.0041 0.0127 -0.0969
|
||
|
||
Molecular orbitals for symmetry species 3 (B2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 H :py -0.0000 -0.0039 -0.0791 -0.4621 0.6010 -0.1356 0.4698
|
||
2 H :py 0.0001 0.0088 0.2765 1.6650 -2.1944 0.5062 -1.7664
|
||
3 H :py 0.0001 -0.0174 -0.1538 -0.9722 1.4100 -0.1281 0.2640
|
||
4 H :dyz -0.0000 0.0000 -0.0009 -0.0017 0.0007 -0.0043 0.0192
|
||
5 H :dyz 0.0001 -0.0030 0.0070 0.0065 -0.0115 0.0355 -0.1585
|
||
6 H :fxxy -0.0000 -0.0012 -0.0299 -0.1732 0.2236 -0.0530 0.1808
|
||
7 H :fyyy -0.0000 -0.0012 -0.0299 -0.1732 0.2236 -0.0530 0.1808
|
||
8 H :fyzz 0.0000 -0.0014 -0.0278 -0.1729 0.2283 -0.0484 0.1743
|
||
9 Cl :py 1.0021 0.0066 1.2242 -0.2446 0.1251 3.2664 0.2624
|
||
10 Cl :py 0.0029 -0.9554 4.7072 -0.8697 0.4300 10.4763 0.8862
|
||
11 Cl :py -0.0055 -0.0273 -5.3151 1.0171 -0.5220 -15.7922 -1.1579
|
||
12 Cl :py -0.0042 0.0287 8.4097 -1.5308 0.8137 26.0758 1.7389
|
||
13 Cl :py -0.0010 -0.0357 -3.2210 0.7907 -0.6087 -4.8312 -0.3869
|
||
14 Cl :dyz -0.0028 0.0018 0.0070 0.1043 0.1239 -0.0062 0.7326
|
||
15 Cl :dyz 0.0078 -0.0005 0.0060 0.0225 0.0681 0.0160 -1.3107
|
||
16 Cl :dyz -0.0001 0.0065 0.0458 0.5308 0.9107 0.0076 -0.8844
|
||
17 Cl :fxxy 0.0005 0.0008 -0.0166 0.0034 -0.0018 -0.0658 -0.0093
|
||
18 Cl :fyyy 0.0005 0.0008 -0.0166 0.0034 -0.0018 -0.0658 -0.0093
|
||
19 Cl :fyzz 0.0007 -0.0004 -0.0155 -0.0031 0.0021 -0.0677 0.0217
|
||
20 Cl :fxxy 0.0003 -0.0033 -1.1358 0.2039 -0.1054 -3.5865 -0.1677
|
||
21 Cl :fyyy 0.0003 -0.0033 -1.1358 0.2039 -0.1054 -3.5865 -0.1677
|
||
22 Cl :fyzz 0.0002 -0.0080 -1.1356 0.2182 -0.1067 -3.5757 -0.5695
|
||
23 Cl :g500 -0.0008 0.0001 -0.0012 -0.0033 -0.0121 -0.0034 0.2425
|
||
24 Cl :g500 -0.0008 0.0001 -0.0012 -0.0033 -0.0121 -0.0034 0.2425
|
||
25 Cl :g500 -0.0008 0.0001 -0.0008 -0.0026 -0.0081 -0.0029 0.2465
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 H :py 0.0000 -0.5417 -2.1816 -0.0165 0.3476
|
||
2 H :py -0.0000 2.0760 8.3094 0.0462 -1.3351
|
||
3 H :py 0.0000 -0.8396 -1.6657 -0.0721 0.8137
|
||
4 H :dyz 0.0000 -0.0264 0.0067 0.0087 -0.1318
|
||
5 H :dyz -0.0000 0.2057 -0.0735 -0.0965 1.1879
|
||
6 H :fxxy 0.0021 -0.2003 -0.8300 -0.0074 0.1312
|
||
7 H :fyyy -0.0007 -0.2003 -0.8300 -0.0074 0.1312
|
||
8 H :fyzz 0.0000 -0.2189 -0.8266 -0.0040 0.1179
|
||
9 Cl :py 0.0000 -0.2453 -0.3024 1.0283 -0.3438
|
||
10 Cl :py 0.0000 -0.8505 -0.9766 4.7387 -1.0233
|
||
11 Cl :py -0.0000 1.2096 1.3694 -11.5018 0.7363
|
||
12 Cl :py -0.0000 -2.0934 -2.0925 30.9267 0.4524
|
||
13 Cl :py -0.0000 0.5682 0.6264 -2.7540 0.1462
|
||
14 Cl :dyz 0.0000 0.5858 0.0821 0.0150 -0.0702
|
||
15 Cl :dyz -0.0000 -0.9948 -0.1003 -0.0507 0.2620
|
||
16 Cl :dyz 0.0000 -0.7848 -0.1741 -0.0775 0.6831
|
||
17 Cl :fxxy -0.0648 0.0156 -0.0005 -0.1835 -0.0194
|
||
18 Cl :fyyy 0.0216 0.0156 -0.0005 -0.1835 -0.0194
|
||
19 Cl :fyzz 0.0000 -0.0309 0.0227 -0.1835 0.0068
|
||
20 Cl :fxxy 0.6501 0.1669 0.3399 -4.2286 0.0559
|
||
21 Cl :fyyy -0.2167 0.1669 0.3399 -4.2286 0.0559
|
||
22 Cl :fyzz -0.0000 0.7698 0.0871 -4.1567 -0.5053
|
||
23 Cl :g500 -0.0014 0.1847 0.0266 0.0066 -0.0222
|
||
24 Cl :g500 0.0005 0.1847 0.0266 0.0066 -0.0222
|
||
25 Cl :g500 0.0000 0.1854 0.0041 0.0127 -0.0969
|
||
|
||
Molecular orbitals for symmetry species 4 (A2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 H :dxy -0.0026 -0.0161 0.0351 -0.1380 -0.0020 -0.0000 0.0003
|
||
2 H :dxy 0.0158 0.1056 -0.2326 1.0532 -0.1174 0.0000 0.0430
|
||
3 H :fxyz -0.0003 -0.0015 -0.0077 -0.0092 0.0920 0.0000 -0.0052
|
||
4 Cl :dxy 0.1370 -0.9023 -0.1954 0.0888 -0.0640 0.0000 -0.3775
|
||
5 Cl :dxy 0.1063 1.5710 0.3533 -0.1584 -0.3428 -0.0000 -2.4469
|
||
6 Cl :dxy 0.9729 0.9831 0.2481 -0.1960 -0.0750 0.0000 -0.6151
|
||
7 Cl :fxyz 0.0002 0.0222 -0.0997 -0.0061 -0.0608 0.0000 0.0501
|
||
8 Cl :fxyz -0.0065 -0.1853 0.9840 0.3645 0.0233 -0.0000 -0.0199
|
||
9 Cl :g500 -0.0168 -0.2916 -0.0643 0.0238 -0.0477 -0.2887 0.4406
|
||
10 Cl :g500 -0.0168 -0.2916 -0.0643 0.0238 -0.0477 0.2887 0.4406
|
||
11 Cl :g500 -0.0142 -0.2919 -0.0714 0.0657 0.7004 0.0000 0.3310
|
||
|
||
Orbital 8 9 10
|
||
1 H :dxy -0.0025 0.0217 -1.2295
|
||
2 H :dxy -0.0953 0.0340 0.6216
|
||
3 H :fxyz 0.0520 0.9998 0.0282
|
||
4 Cl :dxy 0.0179 0.0228 0.0125
|
||
5 Cl :dxy 0.0662 -0.0539 -0.0583
|
||
6 Cl :dxy 0.0310 -0.0491 -0.0578
|
||
7 Cl :fxyz 1.2613 -0.1155 -0.0485
|
||
8 Cl :fxyz -0.7049 0.1528 0.0844
|
||
9 Cl :g500 -0.0183 0.0236 0.0157
|
||
10 Cl :g500 -0.0183 0.0236 0.0157
|
||
11 Cl :g500 0.0168 -0.0893 -0.0230
|
||
|
||
Total CPU time used in SIRIUS : 1.83 seconds
|
||
Total wall time used in SIRIUS : 0.53 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 19:39:00 2020
|
||
Host name : nazare095.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 *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 307
|
||
Number of t2 amplitudes : 108108
|
||
Total number of amplitudes in ccsd : 108415
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -460.3910970567756635
|
||
Iter. 1: Coupled cluster CC2 energy : -460.3910497220451248
|
||
Iter. 2: Coupled cluster CC2 energy : -460.3929412613501881
|
||
Iter. 3: Coupled cluster CC2 energy : -460.3932009149924056
|
||
Iter. 4: Coupled cluster CC2 energy : -460.3931571286975100
|
||
Iter. 5: Coupled cluster CC2 energy : -460.3931540784295748
|
||
Iter. 6: Coupled cluster CC2 energy : -460.3931575954037498
|
||
Iter. 7: Coupled cluster CC2 energy : -460.3931577210998398
|
||
Iter. 8: Coupled cluster CC2 energy : -460.3931575906065632
|
||
Iter. 9: Coupled cluster CC2 energy : -460.3931576028720656
|
||
Iter. 10: Coupled cluster CC2 energy : -460.3931576000263703
|
||
|
||
CC2 energy converged to within 0.10D-07 is -460.393157600026
|
||
Final 2-norm of the CC vector function: 2.35595906D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -460.0290905370
|
||
|
||
Total MP2 energy: -460.3910970568
|
||
|
||
Total CC2 energy: -460.3931576000
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 108415
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.173
|
||
Start vector guessed from diagonal
|
||
... selected element no.174
|
||
Start vector guessed from diagonal
|
||
... selected element no.239
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3228107362 8.7841269695
|
||
2 0.4924816877 13.4011084203
|
||
3 0.5135572108 13.9746025778
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -460.070346863839973
|
||
@@ 1 2 -459.900675912330826
|
||
@@ 1 3 -459.879600389191808
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7841 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7094 %
|
||
|
||
Double Excitation Contribution : 3.2906 %
|
||
|
||
||T1||/||T2|| : 5.4212
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | 0.947870 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.070412 |
|
||
| 1 1 1 1 | 6 1 5 5 | 178 173 | 15926 | -0.051341 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9519
|
||
|
||
Printed all single excitations greater than 0.196682
|
||
|
||
Printed all double excitations greater than 0.036280
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4011 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4367 %
|
||
|
||
Double Excitation Contribution : 3.5633 %
|
||
|
||
||T1||/||T2|| : 5.2023
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.672779 |
|
||
| 3 3 | 1 2 | 285 | | -0.672772 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.060240 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.060234 |
|
||
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.047017 |
|
||
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.047019 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9576
|
||
|
||
Printed all single excitations greater than 0.196404
|
||
|
||
Printed all double excitations greater than 0.037753
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9746 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1769 %
|
||
|
||
Double Excitation Contribution : 3.8231 %
|
||
|
||
||T1||/||T2|| : 5.0157
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 174 | | 0.776552 |
|
||
| 1 1 | 3 5 | 175 | | 0.320409 |
|
||
| 2 2 | 1 2 | 239 | | -0.294064 |
|
||
| 3 3 | 1 2 | 285 | | -0.294068 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | -0.045321 |
|
||
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.054822 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.044892 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.044894 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9422
|
||
|
||
Printed all single excitations greater than 0.196140
|
||
|
||
Printed all double excitations greater than 0.039106
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 216523
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.173
|
||
Start vector guessed from diagonal
|
||
... selected element no.174
|
||
Start vector guessed from diagonal
|
||
... selected element no.239
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1519650359 4.1351789786
|
||
2 0.4604971440 12.5307647139
|
||
3 0.4792551435 13.0411958443
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -460.241192564116204
|
||
@@ 1 2 -459.932660455993528
|
||
@@ 1 3 -459.913902456529343
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1352 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5175 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1276 % / 0.3549 %
|
||
|
||
||T1||/||T2|| : 14.3615
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | 0.952809 |
|
||
| 1 1 | 2 5 | 174 | | 0.234246 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.014567 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
|
||
Printed all single excitations greater than 0.199517
|
||
|
||
|
||
Printed all double excitations greater than 0.013892
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5308 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9496 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4029 % / 0.6474 %
|
||
|
||
||T1||/||T2|| : 9.7059
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.664075 |
|
||
| 3 3 | 1 2 | 285 | | 0.664078 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.021925 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.029512 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.021925 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.029513 |
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.029194 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9410
|
||
|
||
|
||
Printed all single excitations greater than 0.198947
|
||
|
||
|
||
Printed all double excitations greater than 0.020497
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0412 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7792 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3661 % / 0.8547 %
|
||
|
||
||T1||/||T2|| : 8.9953
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.670036 |
|
||
| 3 3 | 1 2 | 285 | | -0.670036 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.023953 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.029442 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | 0.023958 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.029448 |
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.035456 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9498
|
||
|
||
|
||
Printed all single excitations greater than 0.198775
|
||
|
||
|
||
Printed all double excitations greater than 0.022098
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101465
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.159
|
||
Start vector guessed from diagonal
|
||
... selected element no.160
|
||
Start vector guessed from diagonal
|
||
... selected element no.161
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1520190454 4.1366486507
|
||
2 0.4224149251 11.4944948223
|
||
3 0.4591962973 12.4953668726
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -460.241138554659187
|
||
@@ 2 2 -459.970742674947928
|
||
@@ 2 3 -459.933961302763123
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1366 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4743 %
|
||
|
||
Double Excitation Contribution : 5.5257 %
|
||
|
||
||T1||/||T2|| : 4.1349
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.951493 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.149475 |
|
||
| 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | -0.057603 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9649
|
||
|
||
Printed all single excitations greater than 0.194396
|
||
|
||
Printed all double excitations greater than 0.047014
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4945 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9579 %
|
||
|
||
Double Excitation Contribution : 5.0421 %
|
||
|
||
||T1||/||T2|| : 4.3397
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.920184 |
|
||
| 1 2 | 3 2 | 161 | | 0.249354 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | -0.056415 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.120670 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.078994 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9659
|
||
|
||
Printed all single excitations greater than 0.194893
|
||
|
||
Printed all double excitations greater than 0.044909
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4954 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2376 %
|
||
|
||
Double Excitation Contribution : 4.7624 %
|
||
|
||
||T1||/||T2|| : 4.4719
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | -0.214709 |
|
||
| 1 2 | 3 2 | 161 | | 0.941379 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 10 7 1 1 | 10 222 | 49293 | -0.084565 |
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.072980 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | 0.071725 |
|
||
| 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | -0.056483 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9763
|
||
|
||
Printed all single excitations greater than 0.195180
|
||
|
||
Printed all double excitations greater than 0.043646
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 202707
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.159
|
||
Start vector guessed from diagonal
|
||
... selected element no.160
|
||
Start vector guessed from diagonal
|
||
... selected element no.161
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1353230569 3.6823276938
|
||
2 0.4081649641 11.1067336587
|
||
3 0.4512019293 12.2778290534
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -460.257834543126307
|
||
@@ 2 2 -459.984992635942262
|
||
@@ 2 3 -459.941955670763718
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6823 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6668 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2276 % / 1.1056 %
|
||
|
||
||T1||/||T2|| : 8.6027
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.967071 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.062266 |
|
||
| 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | 0.027084 |
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.025672 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
|
||
Printed all single excitations greater than 0.198662
|
||
|
||
|
||
Printed all double excitations greater than 0.023093
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1067 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5497 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4481 % / 1.0021 %
|
||
|
||
||T1||/||T2|| : 8.2434
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.889068 |
|
||
| 1 2 | 3 2 | 161 | | 0.364700 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.026253 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.044604 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.053772 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.026353 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9642
|
||
|
||
|
||
Printed all single excitations greater than 0.198544
|
||
|
||
|
||
Printed all double excitations greater than 0.024085
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2778 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2488 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5738 % / 1.1774 %
|
||
|
||
||T1||/||T2|| : 7.4903
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | -0.319107 |
|
||
| 1 2 | 3 2 | 161 | | 0.916267 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | -0.035270 |
|
||
| 2 2 1 2 | 10 7 1 1 | 10 222 | (-) 49293 | 0.042491 |
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | 0.031579 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | 0.040132 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | -0.041272 |
|
||
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | 0.027338 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
|
||
Printed all single excitations greater than 0.198241
|
||
|
||
|
||
Printed all double excitations greater than 0.026466
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101465
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.181
|
||
Start vector guessed from diagonal
|
||
... selected element no.182
|
||
Start vector guessed from diagonal
|
||
... selected element no.183
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1520190454 4.1366486507
|
||
2 0.4224149251 11.4944948223
|
||
3 0.4591962973 12.4953668726
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -460.241138554659187
|
||
@@ 3 2 -459.970742674947928
|
||
@@ 3 3 -459.933961302763180
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1366 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4743 %
|
||
|
||
Double Excitation Contribution : 5.5257 %
|
||
|
||
||T1||/||T2|| : 4.1349
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.951493 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.149475 |
|
||
| 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | -0.057603 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9649
|
||
|
||
Printed all single excitations greater than 0.194396
|
||
|
||
Printed all double excitations greater than 0.047014
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4945 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9579 %
|
||
|
||
Double Excitation Contribution : 5.0421 %
|
||
|
||
||T1||/||T2|| : 4.3397
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.920184 |
|
||
| 1 3 | 3 2 | 183 | | 0.249354 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | -0.056415 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.078994 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.120670 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9659
|
||
|
||
Printed all single excitations greater than 0.194893
|
||
|
||
Printed all double excitations greater than 0.044909
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4954 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2376 %
|
||
|
||
Double Excitation Contribution : 4.7624 %
|
||
|
||
||T1||/||T2|| : 4.4719
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | -0.214709 |
|
||
| 1 3 | 3 2 | 183 | | 0.941379 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 5 14 4 2 | 74 252 | 56047 | -0.084565 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | 0.071725 |
|
||
| 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | -0.056483 |
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.072980 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9763
|
||
|
||
Printed all single excitations greater than 0.195180
|
||
|
||
Printed all double excitations greater than 0.043646
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 202707
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.181
|
||
Start vector guessed from diagonal
|
||
... selected element no.182
|
||
Start vector guessed from diagonal
|
||
... selected element no.183
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1353230569 3.6823276938
|
||
2 0.4081649641 11.1067336587
|
||
3 0.4512019293 12.2778290534
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -460.257834543126364
|
||
@@ 3 2 -459.984992635942262
|
||
@@ 3 3 -459.941955670763775
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6823 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6668 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2276 % / 1.1056 %
|
||
|
||
||T1||/||T2|| : 8.6027
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.967071 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.025672 |
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.062266 |
|
||
| 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | 0.027084 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
|
||
Printed all single excitations greater than 0.198662
|
||
|
||
|
||
Printed all double excitations greater than 0.023093
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1067 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5497 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4481 % / 1.0021 %
|
||
|
||
||T1||/||T2|| : 8.2434
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.889068 |
|
||
| 1 3 | 3 2 | 183 | | 0.364700 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.026253 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.026353 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.044604 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.053772 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9642
|
||
|
||
|
||
Printed all single excitations greater than 0.198544
|
||
|
||
|
||
Printed all double excitations greater than 0.024085
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2778 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2488 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5738 % / 1.1774 %
|
||
|
||
||T1||/||T2|| : 7.4903
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | -0.319107 |
|
||
| 1 3 | 3 2 | 183 | | 0.916267 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | -0.035270 |
|
||
| 3 2 1 2 | 5 14 4 2 | 74 252 | (-) 56047 | 0.042491 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | 0.040132 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | -0.041272 |
|
||
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | 0.027338 |
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | 0.031579 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
|
||
Printed all single excitations greater than 0.198241
|
||
|
||
|
||
Printed all double excitations greater than 0.026466
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 95005
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.125
|
||
Start vector guessed from diagonal
|
||
... selected element no. 79
|
||
Start vector guessed from diagonal
|
||
... selected element no.126
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4924816820 13.4011082662
|
||
2 0.4945725490 13.4580036515
|
||
3 0.5489341369 14.9372577041
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.900675917992942
|
||
@@ 4 2 -459.898585050991585
|
||
@@ 4 3 -459.844223463166202
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4011 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9441 %
|
||
|
||
Double Excitation Contribution : 4.0559 %
|
||
|
||
||T1||/||T2|| : 4.8637
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.671067 |
|
||
| 3 2 | 1 2 | 79 | | 0.671044 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.060078 |
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.050268 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.043532 |
|
||
| 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | -0.060081 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.043532 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.050269 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9574
|
||
|
||
Printed all single excitations greater than 0.195902
|
||
|
||
Printed all double excitations greater than 0.040278
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4580 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0654 %
|
||
|
||
Double Excitation Contribution : 3.9346 %
|
||
|
||
||T1||/||T2|| : 4.9412
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | -0.664330 |
|
||
| 3 2 | 1 2 | 79 | | 0.664333 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.060114 |
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.041101 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.041100 |
|
||
| 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | 0.060113 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.041100 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.041100 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9469
|
||
|
||
Printed all single excitations greater than 0.196026
|
||
|
||
Printed all double excitations greater than 0.039672
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9373 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4241 %
|
||
|
||
Double Excitation Contribution : 3.5759 %
|
||
|
||
||T1||/||T2|| : 5.1928
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 2 | 126 | | 0.655267 |
|
||
| 3 2 | 2 2 | 80 | | -0.655343 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | 0.051417 |
|
||
| 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | -0.051410 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9296
|
||
|
||
Printed all single excitations greater than 0.196392
|
||
|
||
Printed all double excitations greater than 0.037820
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 189863
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.125
|
||
Start vector guessed from diagonal
|
||
... selected element no. 79
|
||
Start vector guessed from diagonal
|
||
... selected element no.126
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4792557974 13.0412136389
|
||
2 0.4961371638 13.5005789850
|
||
3 0.5285796441 14.3833837814
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.913901802590772
|
||
@@ 4 2 -459.897020436224693
|
||
@@ 4 3 -459.864577955917696
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0412 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7793 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3661 % / 0.8547 %
|
||
|
||
||T1||/||T2|| : 8.9954
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.670035 |
|
||
| 3 2 | 1 2 | 79 | | 0.670040 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 11 36 1 4 | 11 165 | (+) 73848 | -0.023955 |
|
||
| 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | 0.029444 |
|
||
| 4 2 1 2 | 10 23 2 2 | 21 261 | (+) 87970 | -0.023956 |
|
||
| 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.029446 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9491
|
||
|
||
|
||
Printed all single excitations greater than 0.198776
|
||
|
||
|
||
Printed all double excitations greater than 0.022097
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5006 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6223 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3912 % / 0.9866 %
|
||
|
||
||T1||/||T2|| : 8.4607
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.675957 |
|
||
| 3 2 | 1 2 | 79 | | -0.675957 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 11 36 1 4 | 11 165 | (+) 73848 | 0.024824 |
|
||
| 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | -0.030556 |
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.024364 |
|
||
| 4 2 1 2 | 10 23 2 2 | 21 261 | (+) 87970 | -0.024825 |
|
||
| 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.030558 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.024363 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9582
|
||
|
||
|
||
Printed all single excitations greater than 0.198617
|
||
|
||
|
||
Printed all double excitations greater than 0.023475
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3834 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9608 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3041 % / 0.7351 %
|
||
|
||
||T1||/||T2|| : 9.7585
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 2 | 126 | | 0.653224 |
|
||
| 3 2 | 2 2 | 80 | | 0.653286 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | -0.023712 |
|
||
| 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | 0.023706 |
|
||
| 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | -0.023714 |
|
||
| 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | 0.023708 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9251
|
||
|
||
|
||
Printed all single excitations greater than 0.198958
|
||
|
||
|
||
Printed all double excitations greater than 0.020388
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 307
|
||
Number of t2 amplitudes : 108108
|
||
Total number of amplitudes in ccsd : 108415
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -460.3931576000263703
|
||
Iter. 1: Coupled cluster CCSD energy : -460.4019135897561341
|
||
Iter. 2: Coupled cluster CCSD energy : -460.4091344137893884
|
||
Iter. 3: Coupled cluster CCSD energy : -460.4089816414364691
|
||
Iter. 4: Coupled cluster CCSD energy : -460.4089935324793714
|
||
Iter. 5: Coupled cluster CCSD energy : -460.4090244135920784
|
||
Iter. 6: Coupled cluster CCSD energy : -460.4090302471051928
|
||
Iter. 7: Coupled cluster CCSD energy : -460.4090288800554731
|
||
Iter. 8: Coupled cluster CCSD energy : -460.4090299420936958
|
||
Iter. 9: Coupled cluster CCSD energy : -460.4090298354658444
|
||
Iter. 10: Coupled cluster CCSD energy : -460.4090297746915326
|
||
Iter. 11: Coupled cluster CCSD energy : -460.4090297780100514
|
||
|
||
CCSD energy converged to within 0.10D-07 is -460.409029778010
|
||
Final 2-norm of the CC vector function: 1.17083795D-06
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -460.0290905370
|
||
|
||
Total RSTAR energy: -460.3931576000
|
||
|
||
Total CCSD energy: -460.4090297780
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 108415
|
||
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 0.3205965139 8.7238749162
|
||
2 0.4908453518 13.3565814543
|
||
3 0.5088664084 13.8469593503
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -460.088433264104879
|
||
@@ 1 2 -459.918184426252765
|
||
@@ 1 3 -459.900163369619520
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7239 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5984 %
|
||
|
||
Double Excitation Contribution : 6.4016 %
|
||
|
||
||T1||/||T2|| : 3.8238
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | 0.926534 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.147059 |
|
||
| 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | -0.069893 |
|
||
| 1 1 1 1 | 6 1 5 5 | 178 173 | 15926 | -0.061673 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9428
|
||
|
||
Printed all single excitations greater than 0.193493
|
||
|
||
Printed all double excitations greater than 0.050603
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3566 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3259 %
|
||
|
||
Double Excitation Contribution : 4.6741 %
|
||
|
||
||T1||/||T2|| : 4.5160
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.670236 |
|
||
| 3 3 | 1 2 | 285 | | -0.670236 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.065192 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.065192 |
|
||
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.049331 |
|
||
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.049331 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9549
|
||
|
||
Printed all single excitations greater than 0.195270
|
||
|
||
Printed all double excitations greater than 0.043239
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8470 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.1011 %
|
||
|
||
Double Excitation Contribution : 9.8989 %
|
||
|
||
||T1||/||T2|| : 3.0170
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 174 | | 0.799401 |
|
||
| 1 1 | 3 5 | 175 | | 0.294967 |
|
||
| 2 2 | 1 2 | 239 | | -0.199007 |
|
||
| 3 3 | 1 2 | 285 | | -0.199007 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.159182 |
|
||
| 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | -0.129259 |
|
||
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.099791 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9259
|
||
|
||
Printed all single excitations greater than 0.189843
|
||
|
||
Printed all double excitations greater than 0.062925
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 216523
|
||
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 0.1522816552 4.1437946288
|
||
2 0.4594141960 12.5012961976
|
||
3 0.4780894898 13.0094767943
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -460.256748122771796
|
||
@@ 1 2 -459.949615582057788
|
||
@@ 1 3 -459.930940288188822
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1438 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3722 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1318 % / 0.4959 %
|
||
|
||
||T1||/||T2|| : 12.5816
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | 0.951648 |
|
||
| 1 1 | 2 5 | 174 | | 0.235898 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.016049 |
|
||
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.015919 |
|
||
| 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | -0.015857 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9808
|
||
|
||
|
||
Printed all single excitations greater than 0.199371
|
||
|
||
|
||
Printed all double excitations greater than 0.015846
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5013 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7965 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3492 % / 0.8543 %
|
||
|
||
||T1||/||T2|| : 9.0605
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.661843 |
|
||
| 3 3 | 1 2 | 285 | | 0.661843 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.033694 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.033694 |
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.027645 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9376
|
||
|
||
|
||
Printed all single excitations greater than 0.198793
|
||
|
||
|
||
Printed all double excitations greater than 0.021941
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0095 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6248 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2654 % / 1.1098 %
|
||
|
||
||T1||/||T2|| : 8.4686
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.670628 |
|
||
| 3 3 | 1 2 | 285 | | -0.670628 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.033865 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.033865 |
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.035011 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9503
|
||
|
||
|
||
Printed all single excitations greater than 0.198620
|
||
|
||
|
||
Printed all double excitations greater than 0.023454
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101465
|
||
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 0.1442899873 3.9263302825
|
||
2 0.4229960182 11.5103071709
|
||
3 0.4625323294 12.5861449245
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -460.264739790693341
|
||
@@ 2 2 -459.986033759796442
|
||
@@ 2 3 -459.946497448622949
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9263 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.1624 %
|
||
|
||
Double Excitation Contribution : 10.8376 %
|
||
|
||
||T1||/||T2|| : 2.8683
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.921239 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.242692 |
|
||
| 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | -0.083741 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.067126 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9587
|
||
|
||
Printed all single excitations greater than 0.188852
|
||
|
||
Printed all double excitations greater than 0.065841
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5103 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5174 %
|
||
|
||
Double Excitation Contribution : 6.4826 %
|
||
|
||
||T1||/||T2|| : 3.7981
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.877038 |
|
||
| 1 2 | 3 2 | 161 | | 0.341682 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.064146 |
|
||
| 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | -0.052732 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.125262 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.073075 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9560
|
||
|
||
Printed all single excitations greater than 0.193409
|
||
|
||
Printed all double excitations greater than 0.050922
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5861 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5245 %
|
||
|
||
Double Excitation Contribution : 5.4755 %
|
||
|
||
||T1||/||T2|| : 4.1549
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | -0.290768 |
|
||
| 1 2 | 3 2 | 161 | | 0.908024 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 10 7 1 1 | 10 222 | 49293 | -0.081044 |
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.070040 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | 0.084870 |
|
||
| 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | -0.049498 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9645
|
||
|
||
Printed all single excitations greater than 0.194447
|
||
|
||
Printed all double excitations greater than 0.046799
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 202707
|
||
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 0.1307126421 3.5568719255
|
||
2 0.4072038287 11.0805798338
|
||
3 0.4553700358 12.3912490031
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -460.278317135900750
|
||
@@ 2 2 -460.001825949335853
|
||
@@ 2 3 -459.953659742164348
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5569 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5338 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1523 % / 2.3139 %
|
||
|
||
||T1||/||T2|| : 6.2888
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.958902 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.108721 |
|
||
| 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | 0.042158 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9660
|
||
|
||
|
||
Printed all single excitations greater than 0.197518
|
||
|
||
|
||
Printed all double excitations greater than 0.031408
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0806 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0918 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3411 % / 1.5671 %
|
||
|
||
||T1||/||T2|| : 7.1698
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.851678 |
|
||
| 1 2 | 3 2 | 161 | | 0.432610 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.049503 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.034747 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.062834 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9592
|
||
|
||
|
||
Printed all single excitations greater than 0.198083
|
||
|
||
|
||
Printed all double excitations greater than 0.027627
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3912 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2992 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3717 % / 1.3291 %
|
||
|
||
||T1||/||T2|| : 7.6023
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | -0.369852 |
|
||
| 1 2 | 3 2 | 161 | | 0.883603 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 10 7 1 1 | 10 222 | (-) 49293 | 0.040767 |
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | 0.030400 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | 0.032105 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | -0.047744 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9610
|
||
|
||
|
||
Printed all single excitations greater than 0.198292
|
||
|
||
|
||
Printed all double excitations greater than 0.026083
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101465
|
||
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 0.1442899873 3.9263302825
|
||
2 0.4229960182 11.5103071709
|
||
3 0.4625323294 12.5861449245
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -460.264739790693568
|
||
@@ 3 2 -459.986033759796726
|
||
@@ 3 3 -459.946497448623177
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9263 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.1624 %
|
||
|
||
Double Excitation Contribution : 10.8376 %
|
||
|
||
||T1||/||T2|| : 2.8683
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.921239 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.242692 |
|
||
| 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | -0.083741 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.067126 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9587
|
||
|
||
Printed all single excitations greater than 0.188852
|
||
|
||
Printed all double excitations greater than 0.065841
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5103 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5174 %
|
||
|
||
Double Excitation Contribution : 6.4826 %
|
||
|
||
||T1||/||T2|| : 3.7981
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.877038 |
|
||
| 1 3 | 3 2 | 183 | | 0.341682 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.073075 |
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.064146 |
|
||
| 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | -0.052732 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.125262 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9560
|
||
|
||
Printed all single excitations greater than 0.193409
|
||
|
||
Printed all double excitations greater than 0.050922
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5861 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5245 %
|
||
|
||
Double Excitation Contribution : 5.4755 %
|
||
|
||
||T1||/||T2|| : 4.1549
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | -0.290768 |
|
||
| 1 3 | 3 2 | 183 | | 0.908024 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 5 14 4 2 | 74 252 | 56047 | -0.081044 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | 0.084870 |
|
||
| 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | -0.049498 |
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.070040 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9645
|
||
|
||
Printed all single excitations greater than 0.194447
|
||
|
||
Printed all double excitations greater than 0.046799
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 202707
|
||
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 0.1307126421 3.5568719255
|
||
2 0.4072038287 11.0805798338
|
||
3 0.4553700358 12.3912490031
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -460.278317135901034
|
||
@@ 3 2 -460.001825949336137
|
||
@@ 3 3 -459.953659742164575
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5569 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5338 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1523 % / 2.3139 %
|
||
|
||
||T1||/||T2|| : 6.2888
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.958902 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.108721 |
|
||
| 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | 0.042158 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9660
|
||
|
||
|
||
Printed all single excitations greater than 0.197518
|
||
|
||
|
||
Printed all double excitations greater than 0.031408
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0806 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0918 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3411 % / 1.5671 %
|
||
|
||
||T1||/||T2|| : 7.1698
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.851678 |
|
||
| 1 3 | 3 2 | 183 | | 0.432610 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.049503 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.034747 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.062834 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9592
|
||
|
||
|
||
Printed all single excitations greater than 0.198083
|
||
|
||
|
||
Printed all double excitations greater than 0.027627
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3912 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2992 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3717 % / 1.3291 %
|
||
|
||
||T1||/||T2|| : 7.6023
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | -0.369852 |
|
||
| 1 3 | 3 2 | 183 | | 0.883603 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 5 14 4 2 | 74 252 | (-) 56047 | 0.040767 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | 0.032105 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | -0.047744 |
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | 0.030400 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9610
|
||
|
||
|
||
Printed all single excitations greater than 0.198292
|
||
|
||
|
||
Printed all double excitations greater than 0.026083
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 95005
|
||
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 0.4908453205 13.3565806036
|
||
2 0.4927415671 13.4081800992
|
||
3 0.5456443481 14.8477379974
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.918184457518691
|
||
@@ 4 2 -459.916288210887956
|
||
@@ 4 3 -459.863385429938774
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3566 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7945 %
|
||
|
||
Double Excitation Contribution : 5.2055 %
|
||
|
||
||T1||/||T2|| : 4.2673
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.668365 |
|
||
| 3 2 | 1 2 | 79 | | 0.668366 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.065009 |
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.054432 |
|
||
| 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | -0.065009 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.054432 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9528
|
||
|
||
Printed all single excitations greater than 0.194725
|
||
|
||
Printed all double excitations greater than 0.045631
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4082 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9528 %
|
||
|
||
Double Excitation Contribution : 5.0472 %
|
||
|
||
||T1||/||T2|| : 4.3374
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | -0.661802 |
|
||
| 3 2 | 1 2 | 79 | | 0.661802 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.065231 |
|
||
| 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | 0.065231 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9405
|
||
|
||
Printed all single excitations greater than 0.194888
|
||
|
||
Printed all double excitations greater than 0.044932
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8477 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1938 %
|
||
|
||
Double Excitation Contribution : 4.8062 %
|
||
|
||
||T1||/||T2|| : 4.4504
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 2 | 126 | | 0.648870 |
|
||
| 3 2 | 2 2 | 80 | | -0.648886 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | 0.046455 |
|
||
| 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | -0.046453 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9200
|
||
|
||
Printed all single excitations greater than 0.195135
|
||
|
||
Printed all double excitations greater than 0.043846
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 189863
|
||
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 0.4780904850 13.0095038736
|
||
2 0.4941769459 13.4472387428
|
||
3 0.5258598473 14.3093743466
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.930939293042115
|
||
@@ 4 2 -459.914852832102440
|
||
@@ 4 3 -459.883169930668373
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0095 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6249 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2653 % / 1.1097 %
|
||
|
||
||T1||/||T2|| : 8.4690
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.670641 |
|
||
| 3 2 | 1 2 | 79 | | 0.670641 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | 0.033866 |
|
||
| 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.033866 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9496
|
||
|
||
|
||
Printed all single excitations greater than 0.198620
|
||
|
||
|
||
Printed all double excitations greater than 0.023453
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4472 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4440 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2715 % / 1.2846 %
|
||
|
||
||T1||/||T2|| : 7.9540
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.677944 |
|
||
| 3 2 | 1 2 | 79 | | -0.677943 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | -0.033906 |
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.026291 |
|
||
| 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.033906 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.026291 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9607
|
||
|
||
|
||
Printed all single excitations greater than 0.198438
|
||
|
||
|
||
Printed all double excitations greater than 0.024948
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3094 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6950 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2076 % / 1.0974 %
|
||
|
||
||T1||/||T2|| : 8.6965
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 2 | 126 | | 0.650632 |
|
||
| 3 2 | 2 2 | 80 | | 0.650633 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.005018 |
|
||
| 3 2 1 1 | 3 2 5 4 | 95 71 | (-) 15705 | -0.005846 |
|
||
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.004802 |
|
||
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.005018 |
|
||
| 3 2 1 1 | 2 3 4 5 | 71 95 | (-) 21033 | 0.005846 |
|
||
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.004802 |
|
||
| 1 2 3 1 | 22 1 1 4 | 159 70 | (-) 15546 | -0.004654 |
|
||
| 1 2 3 1 | 22 2 1 4 | 159 71 | (-) 15769 | 0.005364 |
|
||
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.009718 |
|
||
| 1 2 3 1 | 33 2 1 4 | 170 71 | (-) 15780 | 0.006597 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | 0.005895 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.016355 |
|
||
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | 0.007949 |
|
||
| 1 2 3 1 | 33 3 2 4 | 213 72 | (-) 16046 | -0.005774 |
|
||
| 1 2 3 1 | 22 1 1 5 | 159 93 | (-) 20675 | -0.007239 |
|
||
| 1 2 3 1 | 22 2 1 5 | 159 94 | (-) 20898 | 0.018531 |
|
||
| 1 2 3 1 | 25 2 1 5 | 162 94 | (-) 20901 | 0.004657 |
|
||
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | 0.007485 |
|
||
| 1 2 3 1 | 22 3 1 5 | 159 95 | (-) 21121 | 0.015555 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | 0.005895 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.016355 |
|
||
| 3 1 1 2 | 3 12 4 1 | 72 127 | (-) 28170 | 0.005774 |
|
||
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | -0.007949 |
|
||
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | -0.007485 |
|
||
| 3 1 1 2 | 1 23 4 2 | 70 181 | (-) 40210 | 0.004654 |
|
||
| 3 1 1 2 | 2 23 4 2 | 71 181 | (-) 40211 | -0.005364 |
|
||
| 3 1 1 2 | 1 23 5 2 | 93 181 | (-) 40233 | 0.007239 |
|
||
| 3 1 1 2 | 2 23 5 2 | 94 181 | (-) 40234 | -0.018531 |
|
||
| 3 1 1 2 | 3 23 5 2 | 95 181 | (-) 40235 | -0.015555 |
|
||
| 3 1 1 2 | 2 26 5 2 | 94 184 | (-) 40903 | -0.004657 |
|
||
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | 0.009718 |
|
||
| 3 1 1 2 | 2 34 4 2 | 71 192 | (-) 42664 | 0.006597 |
|
||
| 1 1 3 2 | 22 12 1 1 | 159 127 | (-) 28257 | 0.004676 |
|
||
| 1 1 3 2 | 34 12 1 1 | 171 127 | (-) 28269 | -0.005058 |
|
||
| 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | 0.019513 |
|
||
| 1 1 3 2 | 33 23 1 2 | 170 181 | (-) 40310 | 0.006424 |
|
||
| 1 1 3 2 | 33 23 2 2 | 213 181 | (-) 40353 | -0.004676 |
|
||
| 1 1 3 2 | 26 25 1 2 | 163 183 | (-) 40749 | -0.005850 |
|
||
| 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | 0.005381 |
|
||
| 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | 0.019513 |
|
||
| 1 1 3 2 | 24 27 1 2 | 161 185 | (+) 41193 | -0.006308 |
|
||
| 1 1 3 2 | 24 27 1 2 | 161 185 | (-) 41193 | -0.005850 |
|
||
| 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | 0.005381 |
|
||
| 1 1 3 2 | 32 27 1 2 | 169 185 | (-) 41201 | -0.005430 |
|
||
| 1 1 3 2 | 26 33 1 2 | 163 191 | (-) 42533 | -0.005430 |
|
||
| 1 1 3 2 | 22 34 1 2 | 159 192 | (-) 42752 | 0.006424 |
|
||
| 1 1 3 2 | 33 35 2 2 | 213 193 | (-) 43029 | -0.005058 |
|
||
| 4 1 1 1 | 2 36 2 4 | 13 165 | (-) 73850 | -0.005424 |
|
||
| 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | -0.017757 |
|
||
| 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | 0.022633 |
|
||
| 4 1 1 1 | 3 38 3 4 | 25 167 | (+) 74156 | -0.005307 |
|
||
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | 0.008567 |
|
||
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.006076 |
|
||
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.008783 |
|
||
| 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | 0.006185 |
|
||
| 4 1 1 1 | 3 38 4 4 | 36 167 | (-) 74167 | 0.004995 |
|
||
| 4 1 1 1 | 4 40 4 4 | 37 169 | (+) 74462 | 0.004773 |
|
||
| 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | -0.014182 |
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.006902 |
|
||
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | 0.017389 |
|
||
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.008213 |
|
||
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.005511 |
|
||
| 3 1 2 1 | 11 5 2 5 | 89 177 | (-) 75690 | -0.005674 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.005869 |
|
||
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | 0.005709 |
|
||
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | 0.007323 |
|
||
| 2 1 3 1 | 6 37 2 4 | 130 166 | (-) 74114 | -0.006279 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | 0.006145 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.010828 |
|
||
| 2 1 3 1 | 9 37 2 4 | 133 166 | (-) 74117 | -0.005782 |
|
||
| 2 1 3 1 | 15 37 2 4 | 139 166 | (-) 74123 | 0.005650 |
|
||
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | 0.011276 |
|
||
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.006781 |
|
||
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.007684 |
|
||
| 2 1 3 1 | 21 39 2 4 | 145 168 | (-) 74423 | 0.004768 |
|
||
| 4 2 1 2 | 1 23 3 2 | 23 261 | (-) 87972 | -0.005424 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.005869 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.006902 |
|
||
| 4 3 1 3 | 2 2 1 1 | 2 263 | (-) 88245 | -0.005650 |
|
||
| 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | -0.017757 |
|
||
| 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | 0.022633 |
|
||
| 4 3 1 3 | 2 2 4 1 | 35 263 | (+) 88278 | -0.005307 |
|
||
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | 0.008567 |
|
||
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.006076 |
|
||
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.008783 |
|
||
| 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | 0.006185 |
|
||
| 4 3 1 3 | 2 2 5 1 | 46 263 | (-) 88289 | -0.004995 |
|
||
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.008213 |
|
||
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.005511 |
|
||
| 4 3 1 3 | 8 4 1 1 | 8 265 | (-) 88545 | -0.004768 |
|
||
| 4 3 1 3 | 3 4 5 1 | 47 265 | (+) 88584 | 0.004773 |
|
||
| 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | -0.014182 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | -0.005709 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | 0.011276 |
|
||
| 3 3 2 3 | 21 12 2 1 | 99 273 | (-) 89812 | -0.005674 |
|
||
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | 0.007323 |
|
||
| 2 3 3 3 | 16 1 2 1 | 140 262 | (-) 88236 | -0.006279 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | -0.006145 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | -0.010828 |
|
||
| 2 3 3 3 | 19 1 2 1 | 143 262 | (-) 88239 | -0.005782 |
|
||
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.006781 |
|
||
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.007684 |
|
||
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | 0.017389 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9249
|
||
|
||
|
||
Printed all single excitations greater than 0.198691
|
||
|
||
|
||
Printed all double excitations greater than 0.004569
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 307
|
||
Number of t2 amplitudes : 108108
|
||
Total number of amplitudes in ccsd : 108415
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -460.4090297780100514
|
||
Iter. 1: Coupled cluster CC3 energy : -460.4218393375446681
|
||
Iter. 2: Coupled cluster CC3 energy : -460.4222721818870241
|
||
Iter. 3: Coupled cluster CC3 energy : -460.4227555738282263
|
||
Iter. 4: Coupled cluster CC3 energy : -460.4228015386026414
|
||
Iter. 5: Coupled cluster CC3 energy : -460.4227883948966564
|
||
Iter. 6: Coupled cluster CC3 energy : -460.4227893155149900
|
||
Iter. 7: Coupled cluster CC3 energy : -460.4227903666263728
|
||
Iter. 8: Coupled cluster CC3 energy : -460.4227899860125035
|
||
Iter. 9: Coupled cluster CC3 energy : -460.4227899164578162
|
||
Iter. 10: Coupled cluster CC3 energy : -460.4227898898967055
|
||
Iter. 11: Coupled cluster CC3 energy : -460.4227898847715323
|
||
|
||
CC3 energy converged to within 0.10D-07 is -460.422789884772
|
||
Final 2-norm of the CC vector function: 4.14352581D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -460.0290905370
|
||
|
||
Total RSTAR energy: -460.4090297780
|
||
|
||
Total CC3 energy: -460.4227898848
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 108415
|
||
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= 0.508866
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3138723556 8.5409012609
|
||
2 0.4867635820 13.2455108506
|
||
3 0.4879798025 13.2786058920
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -460.108917529181326
|
||
@@ 1 2 -459.936026302721757
|
||
@@ 1 3 -459.934810082289175
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5409 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7709 %
|
||
|
||
Double Excitation Contribution : 8.2291 %
|
||
|
||
||T1||/||T2|| : 3.3395
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | 0.921133 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.180645 |
|
||
| 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | -0.085184 |
|
||
| 1 1 1 1 | 6 1 5 5 | 178 173 | 15926 | -0.060289 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9445
|
||
|
||
Printed all single excitations greater than 0.191594
|
||
|
||
Printed all double excitations greater than 0.057373
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2455 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 48.5795 %
|
||
|
||
Double Excitation Contribution : 51.4205 %
|
||
|
||
||T1||/||T2|| : 0.9720
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 130 | | -0.360340 |
|
||
| 1 1 | 1 5 | 173 | | -0.207339 |
|
||
| 1 1 | 2 5 | 174 | | 0.479145 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.420480 |
|
||
| 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | -0.224361 |
|
||
| 1 1 2 2 | 1 1 2 2 | 159 159 | 59998 | 0.266014 |
|
||
| 1 1 3 3 | 1 1 2 2 | 181 181 | 88725 | 0.266014 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8781
|
||
|
||
Printed all single excitations greater than 0.139398
|
||
|
||
Printed all double excitations greater than 0.143416
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2786 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0109 %
|
||
|
||
Double Excitation Contribution : 6.9891 %
|
||
|
||
||T1||/||T2|| : 3.6480
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.662469 |
|
||
| 3 3 | 1 2 | 285 | | -0.662469 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.084967 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.084967 |
|
||
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.057059 |
|
||
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.057059 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9480
|
||
|
||
Printed all single excitations greater than 0.192884
|
||
|
||
Printed all double excitations greater than 0.052874
|
||
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= 0.487980
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.313976 8.543728
|
||
2 0.487270 13.259289
|
||
3 0.488018 13.279638
|
||
|
||
Converged root to diff. -0.000038 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -459.934772148987918
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5437 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7851 %
|
||
|
||
Double Excitation Contribution : 8.2149 %
|
||
|
||
||T1||/||T2|| : 3.3426
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | 0.921166 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.180412 |
|
||
| 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | -0.085078 |
|
||
| 1 1 1 1 | 6 1 5 5 | 178 173 | 15926 | -0.060318 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9444
|
||
|
||
Printed all single excitations greater than 0.191609
|
||
|
||
Printed all double excitations greater than 0.057323
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2593 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 49.1215 %
|
||
|
||
Double Excitation Contribution : 50.8785 %
|
||
|
||
||T1||/||T2|| : 0.9826
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 130 | | -0.359223 |
|
||
| 1 1 | 1 5 | 173 | | -0.207198 |
|
||
| 1 1 | 2 5 | 174 | | 0.484838 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.419218 |
|
||
| 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | -0.224731 |
|
||
| 1 1 2 2 | 1 1 2 2 | 159 159 | 59998 | 0.262799 |
|
||
| 1 1 3 3 | 1 1 2 2 | 181 181 | 88725 | 0.262799 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8783
|
||
|
||
Printed all single excitations greater than 0.140174
|
||
|
||
Printed all double excitations greater than 0.142658
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2796 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.1453 %
|
||
|
||
Double Excitation Contribution : 6.8547 %
|
||
|
||
||T1||/||T2|| : 3.6863
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.662821 |
|
||
| 3 3 | 1 2 | 285 | | -0.662821 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.084877 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.084877 |
|
||
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.056946 |
|
||
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.056946 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9484
|
||
|
||
Printed all single excitations greater than 0.193024
|
||
|
||
Printed all double excitations greater than 0.052363
|
||
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= 0.487270
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.313979 8.543810
|
||
2 0.487284 13.259666
|
||
|
||
Converged root to diff. -0.000014 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -459.935506094224479
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5438 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7853 %
|
||
|
||
Double Excitation Contribution : 8.2147 %
|
||
|
||
||T1||/||T2|| : 3.3427
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | 0.921167 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.180408 |
|
||
| 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | -0.085077 |
|
||
| 1 1 1 1 | 6 1 5 5 | 178 173 | 15926 | -0.060318 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9444
|
||
|
||
Printed all single excitations greater than 0.191609
|
||
|
||
Printed all double excitations greater than 0.057323
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2597 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 49.1232 %
|
||
|
||
Double Excitation Contribution : 50.8768 %
|
||
|
||
||T1||/||T2|| : 0.9826
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 130 | | -0.359240 |
|
||
| 1 1 | 1 5 | 173 | | -0.207188 |
|
||
| 1 1 | 2 5 | 174 | | 0.484842 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.419233 |
|
||
| 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | -0.224730 |
|
||
| 1 1 2 2 | 1 1 2 2 | 159 159 | 59998 | 0.262777 |
|
||
| 1 1 3 3 | 1 1 2 2 | 181 181 | 88725 | 0.262777 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8783
|
||
|
||
Printed all single excitations greater than 0.140176
|
||
|
||
Printed all double excitations greater than 0.142656
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.313979
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.314778 8.565551
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.314778
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.314775 8.565474
|
||
|
||
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 -460.108014485372337
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5655 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.8998 %
|
||
|
||
Double Excitation Contribution : 8.1002 %
|
||
|
||
||T1||/||T2|| : 3.3683
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | 0.921417 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.178440 |
|
||
| 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | -0.084200 |
|
||
| 1 1 1 1 | 6 1 5 5 | 178 173 | 15926 | -0.060562 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9443
|
||
|
||
Printed all single excitations greater than 0.191729
|
||
|
||
Printed all double excitations greater than 0.056922
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 216523
|
||
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= 0.478089
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1547248402 4.2102770745
|
||
2 0.4581359897 12.4665144372
|
||
3 0.4761209220 12.9559093397
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -460.268065044535149
|
||
@@ 1 2 -459.964653895031972
|
||
@@ 1 3 -459.946668962742592
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2103 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2671 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1561 % / 0.5768 %
|
||
|
||
||T1||/||T2|| : 11.6379
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | 0.951703 |
|
||
| 1 1 | 2 5 | 174 | | 0.234802 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.018320 |
|
||
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.017734 |
|
||
| 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | -0.017355 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9807
|
||
|
||
|
||
Printed all single excitations greater than 0.199266
|
||
|
||
|
||
Printed all double excitations greater than 0.017122
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4665 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3410 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4947 % / 1.1643 %
|
||
|
||
||T1||/||T2|| : 7.6992
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.659867 |
|
||
| 3 3 | 1 2 | 285 | | 0.659867 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.043310 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.043310 |
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.033122 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9358
|
||
|
||
|
||
Printed all single excitations greater than 0.198334
|
||
|
||
|
||
Printed all double excitations greater than 0.025760
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9559 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0924 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3750 % / 1.5326 %
|
||
|
||
||T1||/||T2|| : 7.1709
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.668647 |
|
||
| 3 3 | 1 2 | 285 | | -0.668647 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.044387 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.044387 |
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.041946 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9486
|
||
|
||
|
||
Printed all single excitations greater than 0.198083
|
||
|
||
|
||
Printed all double excitations greater than 0.027623
|
||
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= 0.476121
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.154725 4.210276
|
||
2 0.458131 12.466387
|
||
3 0.476116 12.955772
|
||
|
||
Converged root to diff. 0.000005 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -459.946674018808721
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2103 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2671 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1561 % / 0.5768 %
|
||
|
||
||T1||/||T2|| : 11.6379
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | 0.951703 |
|
||
| 1 1 | 2 5 | 174 | | 0.234802 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.018320 |
|
||
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.017734 |
|
||
| 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | -0.017355 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9807
|
||
|
||
|
||
Printed all single excitations greater than 0.199266
|
||
|
||
|
||
Printed all double excitations greater than 0.017122
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4664 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3410 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4947 % / 1.1643 %
|
||
|
||
||T1||/||T2|| : 7.6992
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.659867 |
|
||
| 3 3 | 1 2 | 285 | | 0.659867 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.043310 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.043310 |
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.033122 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9358
|
||
|
||
|
||
Printed all single excitations greater than 0.198334
|
||
|
||
|
||
Printed all double excitations greater than 0.025760
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9558 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0924 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3750 % / 1.5326 %
|
||
|
||
||T1||/||T2|| : 7.1709
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.668647 |
|
||
| 3 3 | 1 2 | 285 | | -0.668647 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.044387 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.044387 |
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.041946 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9486
|
||
|
||
|
||
Printed all single excitations greater than 0.198083
|
||
|
||
|
||
Printed all double excitations greater than 0.027623
|
||
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= 0.458131
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.154738 4.210636
|
||
2 0.458137 12.466542
|
||
|
||
Converged root to diff. -0.000006 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -459.964652868871667
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2106 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2677 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1559 % / 0.5763 %
|
||
|
||
||T1||/||T2|| : 11.6432
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | 0.951706 |
|
||
| 1 1 | 2 5 | 174 | | 0.234812 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.018302 |
|
||
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.017722 |
|
||
| 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | -0.017350 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9807
|
||
|
||
|
||
Printed all single excitations greater than 0.199266
|
||
|
||
|
||
Printed all double excitations greater than 0.017114
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4665 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3450 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4932 % / 1.1618 %
|
||
|
||
||T1||/||T2|| : 7.7087
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.659874 |
|
||
| 3 3 | 1 2 | 285 | | 0.659874 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.043236 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.043236 |
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.033072 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9358
|
||
|
||
|
||
Printed all single excitations greater than 0.198338
|
||
|
||
|
||
Printed all double excitations greater than 0.025729
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.154738
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.154946 4.216303
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.154946
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.154946 4.216302
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -460.267843620834924
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2163 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2786 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1531 % / 0.5683 %
|
||
|
||
||T1||/||T2|| : 11.7314
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | 0.951706 |
|
||
| 1 1 | 2 5 | 174 | | 0.234937 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.018007 |
|
||
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.017533 |
|
||
| 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | -0.017235 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9807
|
||
|
||
|
||
Printed all single excitations greater than 0.199277
|
||
|
||
|
||
Printed all double excitations greater than 0.016987
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101465
|
||
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= 0.462532
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1345630378 3.6616465216
|
||
2 0.4182703319 11.3817147057
|
||
3 0.4583466212 12.4722460107
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -460.288226846987754
|
||
@@ 2 2 -460.004519552843533
|
||
@@ 2 3 -459.964443263576243
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6616 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.1758 %
|
||
|
||
Double Excitation Contribution : 14.8242 %
|
||
|
||
||T1||/||T2|| : 2.3970
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.899100 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.298045 |
|
||
| 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | -0.095989 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9521
|
||
|
||
Printed all single excitations greater than 0.184581
|
||
|
||
Printed all double excitations greater than 0.077004
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3817 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.2995 %
|
||
|
||
Double Excitation Contribution : 9.7005 %
|
||
|
||
||T1||/||T2|| : 3.0510
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.868411 |
|
||
| 1 2 | 3 2 | 161 | | 0.304148 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.102491 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.171783 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.087901 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9457
|
||
|
||
Printed all single excitations greater than 0.190052
|
||
|
||
Printed all double excitations greater than 0.062291
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4722 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.3497 %
|
||
|
||
Double Excitation Contribution : 7.6503 %
|
||
|
||
||T1||/||T2|| : 3.4744
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | -0.248917 |
|
||
| 1 2 | 3 2 | 161 | | 0.912522 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 10 7 1 1 | 10 222 | 49293 | -0.109779 |
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.084170 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | 0.110056 |
|
||
| 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | -0.062123 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9642
|
||
|
||
Printed all single excitations greater than 0.192198
|
||
|
||
Printed all double excitations greater than 0.055318
|
||
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= 0.458347
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.134585 3.662231
|
||
2 0.418276 11.381880
|
||
3 0.458353 12.472409
|
||
|
||
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 -459.964437287510236
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6622 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.1767 %
|
||
|
||
Double Excitation Contribution : 14.8233 %
|
||
|
||
||T1||/||T2|| : 2.3971
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.899111 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.298031 |
|
||
| 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | -0.095983 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9521
|
||
|
||
Printed all single excitations greater than 0.184582
|
||
|
||
Printed all double excitations greater than 0.077002
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3819 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.3048 %
|
||
|
||
Double Excitation Contribution : 9.6952 %
|
||
|
||
||T1||/||T2|| : 3.0519
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.868434 |
|
||
| 1 2 | 3 2 | 161 | | 0.304204 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.102504 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.171701 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.087855 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9457
|
||
|
||
Printed all single excitations greater than 0.190058
|
||
|
||
Printed all double excitations greater than 0.062274
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4724 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.3550 %
|
||
|
||
Double Excitation Contribution : 7.6450 %
|
||
|
||
||T1||/||T2|| : 3.4757
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | -0.248957 |
|
||
| 1 2 | 3 2 | 161 | | 0.912541 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 10 7 1 1 | 10 222 | 49293 | -0.109722 |
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.084136 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | 0.109993 |
|
||
| 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | -0.062093 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9643
|
||
|
||
Printed all single excitations greater than 0.192203
|
||
|
||
Printed all double excitations greater than 0.055299
|
||
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= 0.418276
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.134800 3.668107
|
||
2 0.418342 11.383666
|
||
|
||
Converged root to diff. -0.000066 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -460.004447854904072
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6681 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.2634 %
|
||
|
||
Double Excitation Contribution : 14.7366 %
|
||
|
||
||T1||/||T2|| : 2.4054
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.899607 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.296880 |
|
||
| 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | -0.095782 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9522
|
||
|
||
Printed all single excitations greater than 0.184676
|
||
|
||
Printed all double excitations greater than 0.076776
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3837 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.3843 %
|
||
|
||
Double Excitation Contribution : 9.6157 %
|
||
|
||
||T1||/||T2|| : 3.0659
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.868829 |
|
||
| 1 2 | 3 2 | 161 | | 0.304638 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.101692 |
|
||
| 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | -0.062234 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.170547 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.087494 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9480
|
||
|
||
Printed all single excitations greater than 0.190141
|
||
|
||
Printed all double excitations greater than 0.062018
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.134800
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.136172 3.705418
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.136172
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.136166 3.705268
|
||
|
||
Converged root to diff. 0.000006 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -460.286623796167589
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7053 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.7343 %
|
||
|
||
Double Excitation Contribution : 14.2657 %
|
||
|
||
||T1||/||T2|| : 2.4515
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.902308 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.290583 |
|
||
| 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | -0.094657 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.075994 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9557
|
||
|
||
Printed all single excitations greater than 0.185186
|
||
|
||
Printed all double excitations greater than 0.075540
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 202707
|
||
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= 0.455370
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1238040073 3.3688784088
|
||
2 0.4024607315 10.9515135930
|
||
3 0.4515983315 12.2886157074
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -460.298985877491020
|
||
@@ 2 2 -460.020329153319722
|
||
@@ 2 3 -459.971191553259303
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3689 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5686 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1885 % / 3.2429 %
|
||
|
||
||T1||/||T2|| : 5.3049
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.953145 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.136205 |
|
||
| 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | 0.048908 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9641
|
||
|
||
|
||
Printed all single excitations greater than 0.196539
|
||
|
||
|
||
Printed all double excitations greater than 0.037048
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9515 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0248 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6248 % / 3.3504 %
|
||
|
||
||T1||/||T2|| : 4.9149
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.846002 |
|
||
| 1 2 | 3 2 | 161 | | 0.408630 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.110525 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.055978 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.090981 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9520
|
||
|
||
|
||
Printed all single excitations greater than 0.195984
|
||
|
||
|
||
Printed all double excitations greater than 0.039876
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2886 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4297 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6194 % / 1.9509 %
|
||
|
||
||T1||/||T2|| : 6.1568
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | -0.354337 |
|
||
| 1 2 | 3 2 | 161 | | 0.890498 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | -0.032719 |
|
||
| 2 2 1 2 | 10 7 1 1 | 10 222 | (-) 49293 | 0.054431 |
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | 0.036804 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | 0.046373 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | -0.062590 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9644
|
||
|
||
|
||
Printed all single excitations greater than 0.197413
|
||
|
||
|
||
Printed all double excitations greater than 0.032064
|
||
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= 0.451598
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.123805 3.368908
|
||
2 0.402451 10.951239
|
||
3 0.451581 12.288139
|
||
|
||
Converged root to diff. 0.000018 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -459.971209077159415
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3689 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5687 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1885 % / 3.2428 %
|
||
|
||
||T1||/||T2|| : 5.3050
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.953149 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.136203 |
|
||
| 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | 0.048908 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9641
|
||
|
||
|
||
Printed all single excitations greater than 0.196539
|
||
|
||
|
||
Printed all double excitations greater than 0.037048
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9512 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0245 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6249 % / 3.3506 %
|
||
|
||
||T1||/||T2|| : 4.9147
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.846063 |
|
||
| 1 2 | 3 2 | 161 | | 0.408497 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.110525 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.055985 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.090991 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9520
|
||
|
||
|
||
Printed all single excitations greater than 0.195984
|
||
|
||
|
||
Printed all double excitations greater than 0.039877
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2881 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4299 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6193 % / 1.9507 %
|
||
|
||
||T1||/||T2|| : 6.1571
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | -0.354174 |
|
||
| 1 2 | 3 2 | 161 | | 0.890576 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | -0.032720 |
|
||
| 2 2 1 2 | 10 7 1 1 | 10 222 | (-) 49293 | 0.054429 |
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | 0.036807 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | 0.046361 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | -0.062573 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9644
|
||
|
||
|
||
Printed all single excitations greater than 0.197413
|
||
|
||
|
||
Printed all double excitations greater than 0.032063
|
||
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= 0.402451
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.124022 3.374808
|
||
2 0.402588 10.954982
|
||
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= 0.402588
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.124022 3.374807
|
||
2 0.402589 10.954991
|
||
|
||
Converged root to diff. -0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -460.020201358406212
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3748 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5961 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1874 % / 3.2165 %
|
||
|
||
||T1||/||T2|| : 5.3271
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.953331 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.135461 |
|
||
| 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | 0.048774 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9641
|
||
|
||
|
||
Printed all single excitations greater than 0.196567
|
||
|
||
|
||
Printed all double excitations greater than 0.036899
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9550 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1226 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6119 % / 3.2655 %
|
||
|
||
||T1||/||T2|| : 4.9790
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.846699 |
|
||
| 1 2 | 3 2 | 161 | | 0.408911 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.108030 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.055117 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.090067 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9523
|
||
|
||
|
||
Printed all single excitations greater than 0.196084
|
||
|
||
|
||
Printed all double excitations greater than 0.039382
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.124022
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.125065 3.403185
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.125065
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.125064 3.403170
|
||
|
||
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 -460.297725675267088
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4032 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7152 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1823 % / 3.1025 %
|
||
|
||
||T1||/||T2|| : 5.4261
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.954111 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.132233 |
|
||
| 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | 0.048137 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9644
|
||
|
||
|
||
Printed all single excitations greater than 0.196688
|
||
|
||
|
||
Printed all double excitations greater than 0.036248
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101465
|
||
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= 0.462532
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1345630378 3.6616465216
|
||
2 0.4182703319 11.3817147057
|
||
3 0.4583466212 12.4722460107
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -460.288226846988096
|
||
@@ 3 2 -460.004519552843647
|
||
@@ 3 3 -459.964443263576527
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6616 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.1758 %
|
||
|
||
Double Excitation Contribution : 14.8242 %
|
||
|
||
||T1||/||T2|| : 2.3970
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.899100 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.298045 |
|
||
| 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | -0.095989 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9521
|
||
|
||
Printed all single excitations greater than 0.184581
|
||
|
||
Printed all double excitations greater than 0.077004
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3817 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.2995 %
|
||
|
||
Double Excitation Contribution : 9.7005 %
|
||
|
||
||T1||/||T2|| : 3.0510
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.868411 |
|
||
| 1 3 | 3 2 | 183 | | 0.304148 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.087901 |
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.102491 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.171783 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9457
|
||
|
||
Printed all single excitations greater than 0.190052
|
||
|
||
Printed all double excitations greater than 0.062291
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4722 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.3497 %
|
||
|
||
Double Excitation Contribution : 7.6503 %
|
||
|
||
||T1||/||T2|| : 3.4744
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | -0.248917 |
|
||
| 1 3 | 3 2 | 183 | | 0.912522 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 5 14 4 2 | 74 252 | 56047 | -0.109779 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | 0.110056 |
|
||
| 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | -0.062123 |
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.084170 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9642
|
||
|
||
Printed all single excitations greater than 0.192198
|
||
|
||
Printed all double excitations greater than 0.055318
|
||
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= 0.458347
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.134585 3.662231
|
||
2 0.418276 11.381880
|
||
3 0.458353 12.472409
|
||
|
||
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 -459.964437287510634
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6622 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.1767 %
|
||
|
||
Double Excitation Contribution : 14.8233 %
|
||
|
||
||T1||/||T2|| : 2.3971
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.899111 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.298031 |
|
||
| 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | -0.095983 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9521
|
||
|
||
Printed all single excitations greater than 0.184582
|
||
|
||
Printed all double excitations greater than 0.077002
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3819 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.3048 %
|
||
|
||
Double Excitation Contribution : 9.6952 %
|
||
|
||
||T1||/||T2|| : 3.0519
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.868434 |
|
||
| 1 3 | 3 2 | 183 | | 0.304204 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.087855 |
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.102504 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.171701 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9457
|
||
|
||
Printed all single excitations greater than 0.190058
|
||
|
||
Printed all double excitations greater than 0.062274
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4724 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.3550 %
|
||
|
||
Double Excitation Contribution : 7.6450 %
|
||
|
||
||T1||/||T2|| : 3.4757
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | -0.248957 |
|
||
| 1 3 | 3 2 | 183 | | 0.912541 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 5 14 4 2 | 74 252 | 56047 | -0.109722 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | 0.109993 |
|
||
| 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | -0.062093 |
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.084136 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9643
|
||
|
||
Printed all single excitations greater than 0.192203
|
||
|
||
Printed all double excitations greater than 0.055299
|
||
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= 0.418276
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.134800 3.668107
|
||
2 0.418342 11.383666
|
||
|
||
Converged root to diff. -0.000066 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -460.004447854904470
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6681 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.2634 %
|
||
|
||
Double Excitation Contribution : 14.7366 %
|
||
|
||
||T1||/||T2|| : 2.4054
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.899607 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.296880 |
|
||
| 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | -0.095782 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9522
|
||
|
||
Printed all single excitations greater than 0.184676
|
||
|
||
Printed all double excitations greater than 0.076776
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3837 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.3843 %
|
||
|
||
Double Excitation Contribution : 9.6157 %
|
||
|
||
||T1||/||T2|| : 3.0659
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.868829 |
|
||
| 1 3 | 3 2 | 183 | | 0.304638 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.087494 |
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.101692 |
|
||
| 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | -0.062234 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.170547 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9480
|
||
|
||
Printed all single excitations greater than 0.190141
|
||
|
||
Printed all double excitations greater than 0.062018
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.134800
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.136172 3.705418
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.136172
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.136166 3.705268
|
||
|
||
Converged root to diff. 0.000006 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -460.286623796167817
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7053 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.7343 %
|
||
|
||
Double Excitation Contribution : 14.2657 %
|
||
|
||
||T1||/||T2|| : 2.4515
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.902308 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.290583 |
|
||
| 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | -0.094657 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.075994 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9557
|
||
|
||
Printed all single excitations greater than 0.185186
|
||
|
||
Printed all double excitations greater than 0.075540
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 202707
|
||
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= 0.455370
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1238040073 3.3688784088
|
||
2 0.4024607315 10.9515135930
|
||
3 0.4515983315 12.2886157073
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -460.298985877491305
|
||
@@ 3 2 -460.020329153319949
|
||
@@ 3 3 -459.971191553259587
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3689 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5686 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1885 % / 3.2429 %
|
||
|
||
||T1||/||T2|| : 5.3049
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.953145 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.136205 |
|
||
| 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | 0.048908 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9641
|
||
|
||
|
||
Printed all single excitations greater than 0.196539
|
||
|
||
|
||
Printed all double excitations greater than 0.037048
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9515 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0248 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6248 % / 3.3504 %
|
||
|
||
||T1||/||T2|| : 4.9149
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.846002 |
|
||
| 1 3 | 3 2 | 183 | | 0.408630 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.110525 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.055978 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.090981 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9520
|
||
|
||
|
||
Printed all single excitations greater than 0.195984
|
||
|
||
|
||
Printed all double excitations greater than 0.039876
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2886 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4297 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6194 % / 1.9509 %
|
||
|
||
||T1||/||T2|| : 6.1568
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | -0.354337 |
|
||
| 1 3 | 3 2 | 183 | | 0.890498 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | -0.032719 |
|
||
| 3 2 1 2 | 5 14 4 2 | 74 252 | (-) 56047 | 0.054431 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | 0.046373 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | -0.062590 |
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | 0.036804 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9644
|
||
|
||
|
||
Printed all single excitations greater than 0.197413
|
||
|
||
|
||
Printed all double excitations greater than 0.032064
|
||
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= 0.451598
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.123805 3.368908
|
||
2 0.402451 10.951239
|
||
3 0.451581 12.288139
|
||
|
||
Converged root to diff. 0.000018 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -459.971209077159699
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3689 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5687 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1885 % / 3.2428 %
|
||
|
||
||T1||/||T2|| : 5.3050
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.953149 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.136203 |
|
||
| 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | 0.048908 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9641
|
||
|
||
|
||
Printed all single excitations greater than 0.196539
|
||
|
||
|
||
Printed all double excitations greater than 0.037048
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9512 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0245 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6249 % / 3.3506 %
|
||
|
||
||T1||/||T2|| : 4.9147
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.846063 |
|
||
| 1 3 | 3 2 | 183 | | 0.408497 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.110525 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.055985 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.090991 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9520
|
||
|
||
|
||
Printed all single excitations greater than 0.195984
|
||
|
||
|
||
Printed all double excitations greater than 0.039877
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2881 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4299 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6193 % / 1.9507 %
|
||
|
||
||T1||/||T2|| : 6.1571
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | -0.354174 |
|
||
| 1 3 | 3 2 | 183 | | 0.890576 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | -0.032720 |
|
||
| 3 2 1 2 | 5 14 4 2 | 74 252 | (-) 56047 | 0.054429 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | 0.046361 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | -0.062573 |
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | 0.036807 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9644
|
||
|
||
|
||
Printed all single excitations greater than 0.197413
|
||
|
||
|
||
Printed all double excitations greater than 0.032063
|
||
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= 0.402451
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.124022 3.374808
|
||
2 0.402588 10.954982
|
||
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= 0.402588
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.124022 3.374807
|
||
2 0.402589 10.954991
|
||
|
||
Converged root to diff. -0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -460.020201358406382
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3748 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5961 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1874 % / 3.2165 %
|
||
|
||
||T1||/||T2|| : 5.3271
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.953331 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.135461 |
|
||
| 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | 0.048774 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9641
|
||
|
||
|
||
Printed all single excitations greater than 0.196567
|
||
|
||
|
||
Printed all double excitations greater than 0.036899
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9550 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1226 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6119 % / 3.2655 %
|
||
|
||
||T1||/||T2|| : 4.9790
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.846699 |
|
||
| 1 3 | 3 2 | 183 | | 0.408911 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.108030 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.055117 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.090067 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9523
|
||
|
||
|
||
Printed all single excitations greater than 0.196084
|
||
|
||
|
||
Printed all double excitations greater than 0.039382
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.124022
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.125065 3.403185
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.125065
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.125064 3.403170
|
||
|
||
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 -460.297725675267372
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4032 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7152 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1823 % / 3.1025 %
|
||
|
||
||T1||/||T2|| : 5.4261
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.954111 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.132233 |
|
||
| 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | 0.048137 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9644
|
||
|
||
|
||
Printed all single excitations greater than 0.196688
|
||
|
||
|
||
Printed all double excitations greater than 0.036248
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 95005
|
||
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= 0.545644
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4879080248 13.2766527230
|
||
2 0.4899768592 13.3329485704
|
||
3 0.4983978376 13.5620950490
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.934881859934762
|
||
@@ 4 2 -459.932813025544192
|
||
@@ 4 3 -459.924392047145886
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2767 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.2123 %
|
||
|
||
Double Excitation Contribution : 8.7877 %
|
||
|
||
||T1||/||T2|| : 3.2217
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.656387 |
|
||
| 3 2 | 1 2 | 79 | | 0.656387 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 22 23 1 2 | 159 181 | 40299 | 0.126789 |
|
||
| 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.084344 |
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.060721 |
|
||
| 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | -0.084344 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.060721 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9483
|
||
|
||
Printed all single excitations greater than 0.191010
|
||
|
||
Printed all double excitations greater than 0.059288
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3329 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0633 %
|
||
|
||
Double Excitation Contribution : 6.9367 %
|
||
|
||
||T1||/||T2|| : 3.6628
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | -0.653586 |
|
||
| 3 2 | 1 2 | 79 | | 0.653586 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.086554 |
|
||
| 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | 0.086554 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9324
|
||
|
||
Printed all single excitations greater than 0.192939
|
||
|
||
Printed all double excitations greater than 0.052675
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5621 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.2786 %
|
||
|
||
Double Excitation Contribution : 96.7214 %
|
||
|
||
||T1||/||T2|| : 0.1841
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.068077 |
|
||
| 2 3 | 2 2 | 126 | | 0.106114 |
|
||
| 3 2 | 1 2 | 79 | | 0.068077 |
|
||
| 3 2 | 2 2 | 80 | | 0.106114 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 22 23 1 2 | 159 181 | 40299 | -0.912810 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9301
|
||
|
||
Printed all single excitations greater than 0.036214
|
||
|
||
Printed all double excitations greater than 0.196694
|
||
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= 0.498398
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.487999 13.279134
|
||
2 0.490021 13.334138
|
||
3 0.501223 13.638964
|
||
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= 0.501223
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.487998 13.279103
|
||
2 0.490022 13.334171
|
||
3 0.501058 13.634485
|
||
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= 0.501058
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.487998 13.279105
|
||
2 0.490022 13.334169
|
||
3 0.501068 13.634746
|
||
|
||
Converged root to diff. -0.000010 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -459.921722182044050
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2791 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.9200 %
|
||
|
||
Double Excitation Contribution : 8.0800 %
|
||
|
||
||T1||/||T2|| : 3.3729
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.658525 |
|
||
| 3 2 | 1 2 | 79 | | 0.658525 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 22 23 1 2 | 159 181 | 40299 | 0.099322 |
|
||
| 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.084374 |
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.060677 |
|
||
| 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | -0.084374 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.060677 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9480
|
||
|
||
Printed all single excitations greater than 0.191750
|
||
|
||
Printed all double excitations greater than 0.056851
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3342 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.1149 %
|
||
|
||
Double Excitation Contribution : 6.8851 %
|
||
|
||
||T1||/||T2|| : 3.6775
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | -0.653788 |
|
||
| 3 2 | 1 2 | 79 | | 0.653788 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.085928 |
|
||
| 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | 0.085928 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9325
|
||
|
||
Printed all single excitations greater than 0.192992
|
||
|
||
Printed all double excitations greater than 0.052479
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6347 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.9646 %
|
||
|
||
Double Excitation Contribution : 97.0354 %
|
||
|
||
||T1||/||T2|| : 0.1748
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.050855 |
|
||
| 2 3 | 2 2 | 126 | | 0.108214 |
|
||
| 3 2 | 1 2 | 79 | | 0.050855 |
|
||
| 3 2 | 2 2 | 80 | | 0.108214 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 22 23 1 2 | 159 181 | 40299 | -0.913615 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9291
|
||
|
||
Printed all single excitations greater than 0.034436
|
||
|
||
Printed all double excitations greater than 0.197013
|
||
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= 0.490022
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.488012 13.279493
|
||
2 0.490028 13.334342
|
||
|
||
Converged root to diff. -0.000006 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -459.932761824595048
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2795 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0320 %
|
||
|
||
Double Excitation Contribution : 7.9680 %
|
||
|
||
||T1||/||T2|| : 3.3985
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.658899 |
|
||
| 3 2 | 1 2 | 79 | | 0.658898 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 22 23 1 2 | 159 181 | 40299 | 0.094314 |
|
||
| 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.084386 |
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.060661 |
|
||
| 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | -0.084386 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.060661 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9480
|
||
|
||
Printed all single excitations greater than 0.191867
|
||
|
||
Printed all double excitations greater than 0.056455
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3343 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.1219 %
|
||
|
||
Double Excitation Contribution : 6.8781 %
|
||
|
||
||T1||/||T2|| : 3.6795
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | -0.653816 |
|
||
| 3 2 | 1 2 | 79 | | 0.653816 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.085869 |
|
||
| 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | 0.085869 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9326
|
||
|
||
Printed all single excitations greater than 0.192999
|
||
|
||
Printed all double excitations greater than 0.052452
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.488012
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.488013 13.279514
|
||
|
||
Converged root to diff. -0.000001 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -459.934776712158680
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2795 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0320 %
|
||
|
||
Double Excitation Contribution : 7.9680 %
|
||
|
||
||T1||/||T2|| : 3.3985
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.658899 |
|
||
| 3 2 | 1 2 | 79 | | 0.658898 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 22 23 1 2 | 159 181 | 40299 | 0.094314 |
|
||
| 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.084386 |
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.060661 |
|
||
| 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | -0.084386 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.060661 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9480
|
||
|
||
Printed all single excitations greater than 0.191867
|
||
|
||
Printed all double excitations greater than 0.056455
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 189863
|
||
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= 0.525860
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4494019473 12.2288490519
|
||
2 0.4760907290 12.9550877468
|
||
3 0.4918880733 13.3849553503
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.973387937501968
|
||
@@ 4 2 -459.946699155728879
|
||
@@ 4 3 -459.930901811492049
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2288 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.8679 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2553 % / 97.8768 %
|
||
|
||
||T1||/||T2|| : 0.1380
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | -0.070600 |
|
||
| 2 3 | 2 2 | 126 | | 0.058835 |
|
||
| 3 2 | 1 2 | 79 | | 0.070600 |
|
||
| 3 2 | 2 2 | 80 | | -0.058835 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 22 23 1 2 | 159 181 | (-) 40299 | 0.920840 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9300
|
||
|
||
|
||
Printed all single excitations greater than 0.027334
|
||
|
||
|
||
Printed all double excitations greater than 0.198123
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9551 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0768 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3795 % / 1.5437 %
|
||
|
||
||T1||/||T2|| : 7.1411
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.668524 |
|
||
| 3 2 | 1 2 | 79 | | 0.668524 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | 0.044642 |
|
||
| 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.044642 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9475
|
||
|
||
|
||
Printed all single excitations greater than 0.198067
|
||
|
||
|
||
Printed all double excitations greater than 0.027736
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3850 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7835 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4028 % / 1.8137 %
|
||
|
||
||T1||/||T2|| : 6.6420
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.673431 |
|
||
| 3 2 | 1 2 | 79 | | -0.673431 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | -0.045740 |
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.029875 |
|
||
| 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.045741 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.029875 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9555
|
||
|
||
|
||
Printed all single excitations greater than 0.197771
|
||
|
||
|
||
Printed all double excitations greater than 0.029776
|
||
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= 0.491888
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.451521 12.286503
|
||
2 0.476111 12.955636
|
||
3 0.491925 13.385959
|
||
|
||
Converged root to diff. -0.000037 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -459.930864942992855
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2865 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.0274 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2571 % / 97.7155 %
|
||
|
||
||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 2 | 125 | | -0.075308 |
|
||
| 2 3 | 2 2 | 126 | | 0.059587 |
|
||
| 3 2 | 1 2 | 79 | | 0.075308 |
|
||
| 3 2 | 2 2 | 80 | | -0.059587 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 22 23 1 2 | 159 181 | (-) 40299 | 0.919444 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9294
|
||
|
||
|
||
Printed all single excitations greater than 0.028478
|
||
|
||
|
||
Printed all double excitations greater than 0.197962
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9556 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0880 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3764 % / 1.5356 %
|
||
|
||
||T1||/||T2|| : 7.1625
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.668565 |
|
||
| 3 2 | 1 2 | 79 | | 0.668565 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | 0.044442 |
|
||
| 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.044442 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9476
|
||
|
||
|
||
Printed all single excitations greater than 0.198079
|
||
|
||
|
||
Printed all double excitations greater than 0.027655
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3860 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7943 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3994 % / 1.8063 %
|
||
|
||
||T1||/||T2|| : 6.6587
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.673463 |
|
||
| 3 2 | 1 2 | 79 | | -0.673463 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | -0.045511 |
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.029793 |
|
||
| 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.045511 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.029793 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9555
|
||
|
||
|
||
Printed all single excitations greater than 0.197782
|
||
|
||
|
||
Printed all double excitations greater than 0.029703
|
||
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= 0.476111
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.452476 12.312502
|
||
2 0.476117 12.955807
|
||
|
||
Converged root to diff. -0.000006 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -459.946672733452999
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3125 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.1116 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2579 % / 97.6304 %
|
||
|
||
||T1||/||T2|| : 0.1469
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | -0.077532 |
|
||
| 2 3 | 2 2 | 126 | | 0.060154 |
|
||
| 3 2 | 1 2 | 79 | | 0.077532 |
|
||
| 3 2 | 2 2 | 80 | | -0.060154 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 22 23 1 2 | 159 181 | (-) 40299 | 0.918749 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9292
|
||
|
||
|
||
Printed all single excitations greater than 0.029063
|
||
|
||
|
||
Printed all double excitations greater than 0.197877
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9558 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0918 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3754 % / 1.5328 %
|
||
|
||
||T1||/||T2|| : 7.1698
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.668577 |
|
||
| 3 2 | 1 2 | 79 | | 0.668577 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | 0.044386 |
|
||
| 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.044386 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9476
|
||
|
||
|
||
Printed all single excitations greater than 0.198083
|
||
|
||
|
||
Printed all double excitations greater than 0.027627
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.452476
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.453871 12.350460
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.453871
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.453790 12.348257
|
||
|
||
Converged root to diff. 0.000081 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -459.968999772251323
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3483 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.2353 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2589 % / 97.5059 %
|
||
|
||
||T1||/||T2|| : 0.1512
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | -0.080948 |
|
||
| 2 3 | 2 2 | 126 | | 0.060660 |
|
||
| 3 2 | 1 2 | 79 | | 0.080948 |
|
||
| 3 2 | 2 2 | 80 | | -0.060660 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 22 23 1 2 | 159 181 | (-) 40299 | 0.917771 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9289
|
||
|
||
|
||
Printed all single excitations greater than 0.029902
|
||
|
||
|
||
Printed all double excitations greater than 0.197752
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -460.0290905370
|
||
Total MP2 energy: -460.3910970568
|
||
Total CC2 energy: -460.3931576000
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.3228107 | 8.78413 | 70848.767 | 96.71 |
|
||
| ^1A1 | 2 | 0.4924817 | 13.40111 | 108087.236 | 96.44 |
|
||
| ^1A1 | 3 | 0.5135572 | 13.97460 | 112712.778 | 96.18 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1519650 | 4.13518 | 33352.470 | 99.52 |
|
||
| ^3A1 | 2 | 0.4604971 | 12.53076 | 101067.440 | 98.95 |
|
||
| ^3A1 | 3 | 0.4792551 | 13.04120 | 105184.345 | 98.78 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1520190 | 4.13665 | 33364.324 | 94.47 |
|
||
| ^1B1 | 2 | 0.4224149 | 11.49449 | 92709.359 | 94.96 |
|
||
| ^1B1 | 3 | 0.4591963 | 12.49537 | 100781.937 | 95.24 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1353231 | 3.68233 | 29699.978 | 98.67 |
|
||
| ^3B1 | 2 | 0.4081650 | 11.10673 | 89581.854 | 98.55 |
|
||
| ^3B1 | 3 | 0.4512019 | 12.27783 | 99027.376 | 98.25 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1520190 | 4.13665 | 33364.324 | 94.47 |
|
||
| ^1B2 | 2 | 0.4224149 | 11.49449 | 92709.359 | 94.96 |
|
||
| ^1B2 | 3 | 0.4591963 | 12.49537 | 100781.937 | 95.24 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1353231 | 3.68233 | 29699.978 | 98.67 |
|
||
| ^3B2 | 2 | 0.4081650 | 11.10673 | 89581.854 | 98.55 |
|
||
| ^3B2 | 3 | 0.4512019 | 12.27783 | 99027.376 | 98.25 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.4924817 | 13.40111 | 108087.235 | 95.94 |
|
||
| ^1A2 | 2 | 0.4945725 | 13.45800 | 108546.127 | 96.07 |
|
||
| ^1A2 | 3 | 0.5489341 | 14.93726 | 120477.116 | 96.42 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.4792558 | 13.04121 | 105184.489 | 98.78 |
|
||
| ^3A2 | 2 | 0.4961372 | 13.50058 | 108889.520 | 98.62 |
|
||
| ^3A2 | 3 | 0.5285796 | 14.38338 | 116009.821 | 98.96 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -460.0703468638
|
||
2 ^1A1 -459.9006759123
|
||
3 ^1A1 -459.8796003892
|
||
1 ^3A1 -460.2411925641
|
||
2 ^3A1 -459.9326604560
|
||
3 ^3A1 -459.9139024565
|
||
1 ^1B1 -460.2411385547
|
||
2 ^1B1 -459.9707426749
|
||
3 ^1B1 -459.9339613028
|
||
1 ^3B1 -460.2578345431
|
||
2 ^3B1 -459.9849926359
|
||
3 ^3B1 -459.9419556708
|
||
1 ^1B2 -460.2411385547
|
||
2 ^1B2 -459.9707426749
|
||
3 ^1B2 -459.9339613028
|
||
1 ^3B2 -460.2578345431
|
||
2 ^3B2 -459.9849926359
|
||
3 ^3B2 -459.9419556708
|
||
1 ^1A2 -459.9006759180
|
||
2 ^1A2 -459.8985850510
|
||
3 ^1A2 -459.8442234632
|
||
1 ^3A2 -459.9139018026
|
||
2 ^3A2 -459.8970204362
|
||
3 ^3A2 -459.8645779559
|
||
|
||
|
||
Total SCF energy: -460.0290905370
|
||
Total RSTAR energy: -460.3931576000
|
||
Total CCSD energy: -460.4090297780
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.3205965 | 8.72387 | 70362.801 | 93.60 |
|
||
| ^1A1 | 2 | 0.4908454 | 13.35658 | 107728.102 | 95.33 |
|
||
| ^1A1 | 3 | 0.5088664 | 13.84696 | 111683.266 | 90.10 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1522817 | 4.14379 | 33421.960 | 99.37 |
|
||
| ^3A1 | 2 | 0.4594142 | 12.50130 | 100829.760 | 98.80 |
|
||
| ^3A1 | 3 | 0.4780895 | 13.00948 | 104928.514 | 98.62 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1442900 | 3.92633 | 31667.991 | 89.16 |
|
||
| ^1B1 | 2 | 0.4229960 | 11.51031 | 92836.894 | 93.52 |
|
||
| ^1B1 | 3 | 0.4625323 | 12.58614 | 101514.112 | 94.52 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1307126 | 3.55687 | 28688.109 | 97.53 |
|
||
| ^3B1 | 2 | 0.4072038 | 11.08058 | 89370.909 | 98.09 |
|
||
| ^3B1 | 3 | 0.4553700 | 12.39125 | 99942.170 | 98.30 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1442900 | 3.92633 | 31667.991 | 89.16 |
|
||
| ^1B2 | 2 | 0.4229960 | 11.51031 | 92836.894 | 93.52 |
|
||
| ^1B2 | 3 | 0.4625323 | 12.58614 | 101514.112 | 94.52 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1307126 | 3.55687 | 28688.109 | 97.53 |
|
||
| ^3B2 | 2 | 0.4072038 | 11.08058 | 89370.909 | 98.09 |
|
||
| ^3B2 | 3 | 0.4553700 | 12.39125 | 99942.170 | 98.30 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.4908453 | 13.35658 | 107728.095 | 94.79 |
|
||
| ^1A2 | 2 | 0.4927416 | 13.40818 | 108144.273 | 94.95 |
|
||
| ^1A2 | 3 | 0.5456443 | 14.84774 | 119755.091 | 95.19 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.4780905 | 13.00950 | 104928.732 | 98.62 |
|
||
| ^3A2 | 2 | 0.4941769 | 13.44724 | 108459.302 | 98.44 |
|
||
| ^3A2 | 3 | 0.5258598 | 14.30937 | 115412.895 | 98.70 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -460.0884332641
|
||
2 ^1A1 -459.9181844263
|
||
3 ^1A1 -459.9001633696
|
||
1 ^3A1 -460.2567481228
|
||
2 ^3A1 -459.9496155821
|
||
3 ^3A1 -459.9309402882
|
||
1 ^1B1 -460.2647397907
|
||
2 ^1B1 -459.9860337598
|
||
3 ^1B1 -459.9464974486
|
||
1 ^3B1 -460.2783171359
|
||
2 ^3B1 -460.0018259493
|
||
3 ^3B1 -459.9536597422
|
||
1 ^1B2 -460.2647397907
|
||
2 ^1B2 -459.9860337598
|
||
3 ^1B2 -459.9464974486
|
||
1 ^3B2 -460.2783171359
|
||
2 ^3B2 -460.0018259493
|
||
3 ^3B2 -459.9536597422
|
||
1 ^1A2 -459.9181844575
|
||
2 ^1A2 -459.9162882109
|
||
3 ^1A2 -459.8633854299
|
||
1 ^3A2 -459.9309392930
|
||
2 ^3A2 -459.9148528321
|
||
3 ^3A2 -459.8831699307
|
||
|
||
|
||
Total SCF energy: -460.0290905370
|
||
Total RSTAR energy: -460.4090297780
|
||
Total CC3 energy: -460.4227898848
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.3147754 | 8.56547 | 69085.214 | 91.90 |
|
||
| ^1A1 | 2 | 0.4872838 | 13.25967 | 106946.429 | 49.12 |
|
||
| ^1A1 | 3 | 0.4880177 | 13.27964 | 107107.512 | 93.15 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1549463 | 4.21630 | 34006.774 | 99.28 |
|
||
| ^3A1 | 2 | 0.4581370 | 12.46654 | 100549.452 | 98.35 |
|
||
| ^3A1 | 3 | 0.4761159 | 12.95577 | 104495.353 | 98.09 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1361661 | 3.70527 | 29885.002 | 85.73 |
|
||
| ^1B1 | 2 | 0.4183420 | 11.38367 | 91815.462 | 90.38 |
|
||
| ^1B1 | 3 | 0.4583526 | 12.47241 | 100596.766 | 92.36 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1250642 | 3.40317 | 27448.421 | 96.72 |
|
||
| ^3B1 | 2 | 0.4025885 | 10.95499 | 88357.968 | 96.12 |
|
||
| ^3B1 | 3 | 0.4515808 | 12.28814 | 99110.530 | 97.43 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1361661 | 3.70527 | 29885.002 | 85.73 |
|
||
| ^1B2 | 2 | 0.4183420 | 11.38367 | 91815.462 | 90.38 |
|
||
| ^1B2 | 3 | 0.4583526 | 12.47241 | 100596.766 | 92.36 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1250642 | 3.40317 | 27448.421 | 96.72 |
|
||
| ^3B2 | 2 | 0.4025885 | 10.95499 | 88357.968 | 96.12 |
|
||
| ^3B2 | 3 | 0.4515808 | 12.28814 | 99110.530 | 97.43 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.4880132 | 13.27951 | 107106.510 | 92.03 |
|
||
| ^1A2 | 2 | 0.4900281 | 13.33434 | 107548.727 | 93.12 |
|
||
| ^1A2 | 3 | 0.5010677 | 13.63475 | 109971.648 | 2.96 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.4537901 | 12.34826 | 99595.417 | 2.24 |
|
||
| ^3A2 | 2 | 0.4761172 | 12.95581 | 104495.635 | 98.09 |
|
||
| ^3A2 | 3 | 0.4919249 | 13.38596 | 107965.044 | 97.79 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -460.1080144854
|
||
2 ^1A1 -459.9355060942
|
||
3 ^1A1 -459.9347721490
|
||
1 ^3A1 -460.2678436208
|
||
2 ^3A1 -459.9646528689
|
||
3 ^3A1 -459.9466740188
|
||
1 ^1B1 -460.2866237962
|
||
2 ^1B1 -460.0044478549
|
||
3 ^1B1 -459.9644372875
|
||
1 ^3B1 -460.2977256753
|
||
2 ^3B1 -460.0202013584
|
||
3 ^3B1 -459.9712090772
|
||
1 ^1B2 -460.2866237962
|
||
2 ^1B2 -460.0044478549
|
||
3 ^1B2 -459.9644372875
|
||
1 ^3B2 -460.2977256753
|
||
2 ^3B2 -460.0202013584
|
||
3 ^3B2 -459.9712090772
|
||
1 ^1A2 -459.9347767122
|
||
2 ^1A2 -459.9327618246
|
||
3 ^1A2 -459.9217221820
|
||
1 ^3A2 -459.9689997723
|
||
2 ^3A2 -459.9466727335
|
||
3 ^3A2 -459.9308649430
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 100464.129 25173.643
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 23 02:38:34 2020
|
||
Host name : nazare095.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 27 hours 54 minutes 29 seconds
|
||
Total wall time used in DALTON: 6 hours 59 minutes 35 seconds
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 23 02:38:34 2020
|
||
Host name : nazare095.cluster
|