8468 lines
357 KiB
Plaintext
8468 lines
357 KiB
Plaintext
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
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( Web site: http://daltonprogram.org )
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----------------------------------------------------------------------------
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NOTE:
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Dalton is an experimental code for the evaluation of molecular
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properties using (MC)SCF, DFT, CI, and CC wave functions.
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The authors accept no responsibility for the performance of
|
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the code or for the correctness of the results.
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The code (in whole or part) is provided under a licence and
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is not to be reproduced for further distribution without
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the written permission of the authors or their representatives.
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See the home page "http://daltonprogram.org" for further information.
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If results obtained with this code are published,
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the appropriate citations would be both of:
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K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
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L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
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P. Dahle, E. K. Dalskov, U. Ekstroem,
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T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
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L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
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C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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P. Joergensen, J. Kauczor, S. Kirpekar,
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T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
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O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
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Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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Ove Christiansen, Aarhus University, Denmark (CC module)
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Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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Kasper Hald, Aarhus University, Denmark (CC module)
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Asger Halkier, Aarhus University, Denmark (CC module)
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Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Anders Osted, Copenhagen University, Denmark (QM/MM)
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Martin J. Packer, University of Sheffield, UK (SOPPA)
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Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
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Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
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Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
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Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
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Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
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Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
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Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
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Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
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Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
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Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
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Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
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Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
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Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
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K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
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Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
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David P. Tew, University of Bristol, England (CCSD(R12))
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Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
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David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
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Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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--------------------------------------------------------------------------------
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Date and time (Linux) : Wed Oct 9 17:24:07 2019
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Host name : nazare066.cluster
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* Work memory size : 6400000000 = 47.684 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/LIH/TZ
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
|
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Compilation information
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-----------------------
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Who compiled | blondel-a
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Host | jaws.cluster
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System | Linux-3.10.0-862.9.1.el7.x86_64
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CMake generator | Unix Makefiles
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Processor | x86_64
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64-bit integers | ON
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MPI | OFF
|
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Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
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| ibraries_2018.3.222/linux/bin/intel64/ifort
|
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Fortran compiler version | ifort (IFORT) 18.0.3 20180410
|
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C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
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|
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
|||
|
| ibraries_2018.3.222/linux/bin/intel64/icc
|
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|
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
|
|||
|
| ibraries_2018.3.222/linux/bin/intel64/icpc
|
|||
|
C++ compiler version | icpc (ICC) 18.0.3 20180410
|
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Static linking | ON
|
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Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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Git branch | master
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Configuration time | 2018-07-26 15:11:23.544354
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Content of the .dal input file
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----------------------------------
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**DALTON INPUT
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.RUN WAVE FUNCTIONS
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**INTEGRALS
|
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.DIPLEN
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.DEROVL
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.DERHAM
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**WAVE FUNCTIONS
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.CC
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*CC INP
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.CC2
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.CCSD
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.CC3
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*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-pVTZ
|
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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=3.0 Atoms=1
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Li 0.0000000 0.0000000000 0.000
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Charge=1.0 Atoms=1
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H 0.00000000 0.0000000000 2.400
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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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Overall default print level: 0
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Print level for DALTON.STAT: 1
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HERMIT 1- and 2-electron integral sections will be executed
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"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
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--------------------------------------------------------------------------------
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****************************************************************************
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*************** 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: 3.00000
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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 = 3 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
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Atomic type no. 2
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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-pVTZ"
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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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|
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|
@ The molecule is centered at center of mass and rotated
|
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@ so principal axes of inertia are along coordinate axes.
|
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|
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|
Symmetry class found: C(oo,v)
|
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|
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Symmetry Independent Centres
|
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|
----------------------------
|
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|
3 : 0.00000000 0.00000000 -0.30144956 Isotope 1
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1 : 0.00000000 0.00000000 2.09855044 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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|
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|
SYMGRP: Point group information
|
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|
-------------------------------
|
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|
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@ Full point group is: C(oo,v)
|
|||
|
@ Represented as: C2v
|
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|
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@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
|
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|
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|
* The point group was generated by:
|
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|
|||
|
Reflection in the yz-plane
|
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|
Reflection in the xz-plane
|
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|
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|
* Group multiplication table
|
|||
|
|
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|
| E C2z Oxz Oyz
|
|||
|
-----+--------------------
|
|||
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E | E C2z Oxz Oyz
|
|||
|
C2z | C2z E Oyz Oxz
|
|||
|
Oxz | Oxz Oyz E C2z
|
|||
|
Oyz | Oyz Oxz C2z E
|
|||
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|
|||
|
* Character table
|
|||
|
|
|||
|
| E C2z Oxz Oyz
|
|||
|
-----+--------------------
|
|||
|
A1 | 1 1 1 1
|
|||
|
B1 | 1 -1 1 -1
|
|||
|
B2 | 1 -1 -1 1
|
|||
|
A2 | 1 1 -1 -1
|
|||
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|
|||
|
* Direct product table
|
|||
|
|
|||
|
| A1 B1 B2 A2
|
|||
|
-----+--------------------
|
|||
|
A1 | A1 B1 B2 A2
|
|||
|
B1 | B1 A1 A2 B2
|
|||
|
B2 | B2 A2 A1 B1
|
|||
|
A2 | A2 B2 B1 A1
|
|||
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|
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|
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|
Isotopic Masses
|
|||
|
---------------
|
|||
|
|
|||
|
Li 7.016005
|
|||
|
H 1.007825
|
|||
|
|
|||
|
Total mass: 8.023830 amu
|
|||
|
Natural abundance: 92.486 %
|
|||
|
|
|||
|
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
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|
|||
|
|
|||
|
Atoms and basis sets
|
|||
|
--------------------
|
|||
|
|
|||
|
Number of atom types : 2
|
|||
|
Total number of atoms: 2
|
|||
|
|
|||
|
Basis set used is "cc-pVTZ" from the basis set library.
|
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|
|||
|
label atoms charge prim cont basis
|
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|
----------------------------------------------------------------------
|
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|
Li 1 3.0000 48 35 [11s5p2d1f|4s3p2d1f]
|
|||
|
H 1 1.0000 17 15 [5s2p1d|3s2p1d]
|
|||
|
----------------------------------------------------------------------
|
|||
|
total: 2 4.0000 65 50
|
|||
|
----------------------------------------------------------------------
|
|||
|
Cartesian basis used.
|
|||
|
(Note that d, f, ... atomic GTOs are not all normalized.)
|
|||
|
|
|||
|
Threshold for neglecting AO integrals: 1.00D-12
|
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|
|
|||
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|
|||
|
Cartesian Coordinates (a.u.)
|
|||
|
----------------------------
|
|||
|
|
|||
|
Total number of coordinates: 6
|
|||
|
Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.3014495571
|
|||
|
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.0985504429
|
|||
|
|
|||
|
|
|||
|
Symmetry Coordinates
|
|||
|
--------------------
|
|||
|
|
|||
|
Number of coordinates in each symmetry: 2 2 2 0
|
|||
|
|
|||
|
Symmetry A1 ( 1)
|
|||
|
|
|||
|
1 Li z 3
|
|||
|
2 H z 6
|
|||
|
|
|||
|
Symmetry B1 ( 2)
|
|||
|
|
|||
|
3 Li x 1
|
|||
|
4 H x 4
|
|||
|
|
|||
|
Symmetry B2 ( 3)
|
|||
|
|
|||
|
5 Li y 2
|
|||
|
6 H y 5
|
|||
|
|
|||
|
|
|||
|
Interatomic separations (in Angstrom):
|
|||
|
--------------------------------------
|
|||
|
|
|||
|
Li H
|
|||
|
------ ------
|
|||
|
Li : 0.000000
|
|||
|
H : 1.270025 0.000000
|
|||
|
|
|||
|
|
|||
|
Max interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr)
|
|||
|
between atoms 2 and 1, "H " and "Li ".
|
|||
|
|
|||
|
Min HX interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr)
|
|||
|
|
|||
|
|
|||
|
Bond distances (Angstrom):
|
|||
|
--------------------------
|
|||
|
|
|||
|
atom 1 atom 2 distance
|
|||
|
------ ------ --------
|
|||
|
bond distance: H Li 1.270025
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Principal moments of inertia (u*A**2) and principal axes
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
IA 0.000000 0.000000 0.000000 1.000000
|
|||
|
IB 1.421406 0.000000 1.000000 0.000000
|
|||
|
IC 1.421406 1.000000 0.000000 0.000000
|
|||
|
|
|||
|
|
|||
|
Rotational constants
|
|||
|
--------------------
|
|||
|
|
|||
|
@ The molecule is linear.
|
|||
|
|
|||
|
B = 355548.74 MHz ( 11.859830 cm-1)
|
|||
|
|
|||
|
|
|||
|
@ Nuclear repulsion energy : 1.250000000000 Hartree
|
|||
|
|
|||
|
|
|||
|
Symmetry Orbitals
|
|||
|
-----------------
|
|||
|
|
|||
|
Number of orbitals in each symmetry: 24 11 11 4
|
|||
|
|
|||
|
|
|||
|
Symmetry A1 ( 1)
|
|||
|
|
|||
|
1 Li s 1
|
|||
|
2 Li s 2
|
|||
|
3 Li s 3
|
|||
|
4 Li s 4
|
|||
|
5 Li pz 7
|
|||
|
6 Li pz 10
|
|||
|
7 Li pz 13
|
|||
|
8 Li dxx 14
|
|||
|
9 Li dyy 17
|
|||
|
10 Li dzz 19
|
|||
|
11 Li dxx 20
|
|||
|
12 Li dyy 23
|
|||
|
13 Li dzz 25
|
|||
|
14 Li fxxz 28
|
|||
|
15 Li fyyz 33
|
|||
|
16 Li fzzz 35
|
|||
|
17 H s 36
|
|||
|
18 H s 37
|
|||
|
19 H s 38
|
|||
|
20 H pz 41
|
|||
|
21 H pz 44
|
|||
|
22 H dxx 45
|
|||
|
23 H dyy 48
|
|||
|
24 H dzz 50
|
|||
|
|
|||
|
|
|||
|
Symmetry B1 ( 2)
|
|||
|
|
|||
|
25 Li px 5
|
|||
|
26 Li px 8
|
|||
|
27 Li px 11
|
|||
|
28 Li dxz 16
|
|||
|
29 Li dxz 22
|
|||
|
30 Li fxxx 26
|
|||
|
31 Li fxyy 29
|
|||
|
32 Li fxzz 31
|
|||
|
33 H px 39
|
|||
|
34 H px 42
|
|||
|
35 H dxz 47
|
|||
|
|
|||
|
|
|||
|
Symmetry B2 ( 3)
|
|||
|
|
|||
|
36 Li py 6
|
|||
|
37 Li py 9
|
|||
|
38 Li py 12
|
|||
|
39 Li dyz 18
|
|||
|
40 Li dyz 24
|
|||
|
41 Li fxxy 27
|
|||
|
42 Li fyyy 32
|
|||
|
43 Li fyzz 34
|
|||
|
44 H py 40
|
|||
|
45 H py 43
|
|||
|
46 H dyz 49
|
|||
|
|
|||
|
|
|||
|
Symmetry A2 ( 4)
|
|||
|
|
|||
|
47 Li dxy 15
|
|||
|
48 Li dxy 21
|
|||
|
49 Li fxyz 30
|
|||
|
50 H dxy 46
|
|||
|
|
|||
|
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 1.19420177 3.03535794 10.12486426
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Threshold for neglecting two-electron integrals: 1.00D-12
|
|||
|
HERMIT - Number of two-electron integrals written: 190386 ( 23.4% )
|
|||
|
HERMIT - Megabytes written: 2.185
|
|||
|
|
|||
|
Time used in TWOINT is 0.30 seconds
|
|||
|
Total CPU time used in HERMIT: 0.32 seconds
|
|||
|
Total wall time used in HERMIT: 0.07 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: 4 1 1 0
|
|||
|
|
|||
|
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
|
|||
|
-2.495534 -0.577363 -0.165109 -0.065994
|
|||
|
|
|||
|
Huckel EWMO eigenvalues for symmetry : 2
|
|||
|
-0.130000
|
|||
|
|
|||
|
Huckel EWMO eigenvalues for symmetry : 3
|
|||
|
-0.130000
|
|||
|
|
|||
|
**********************************************************************
|
|||
|
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
|||
|
**********************************************************************
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 17:24:07 2019
|
|||
|
Host name : nazare066.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 4
|
|||
|
@ 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 50 | 24 11 11 4
|
|||
|
@ Number of basis functions 50 | 24 11 11 4
|
|||
|
|
|||
|
** Automatic occupation of RHF orbitals **
|
|||
|
|
|||
|
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
|||
|
-- Initial occupation of symmetries is :
|
|||
|
@ Occupied SCF orbitals 2 | 2 0 0 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 4 electrons.
|
|||
|
|
|||
|
Iter Total energy Error norm Delta(E) SCF occupation
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
|
|||
|
Calculating AOSUPINT
|
|||
|
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
|||
|
Threshold for discarding integrals : 1.00D-12 )
|
|||
|
@ 1 -7.93106484012 6.88D-01 -7.93D+00 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.947415
|
|||
|
@ MULPOP Li 0.62; H -0.62;
|
|||
|
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 2 -7.96319601483 1.42D-01 -3.21D-02 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.972706
|
|||
|
@ MULPOP Li 0.36; H -0.36;
|
|||
|
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 3 -7.96576869315 2.56D-02 -2.57D-03 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.976530
|
|||
|
@ MULPOP Li 0.27; H -0.27;
|
|||
|
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 4 -7.96593042057 5.08D-03 -1.62D-04 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.976904
|
|||
|
@ MULPOP Li 0.24; H -0.24;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 5 -7.96594261441 1.19D-03 -1.22D-05 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.976922
|
|||
|
@ MULPOP Li 0.24; H -0.24;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 6 -7.96594346034 2.60D-04 -8.46D-07 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.976944
|
|||
|
@ MULPOP Li 0.24; H -0.24;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 7 -7.96594349993 2.54D-05 -3.96D-08 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.976952
|
|||
|
@ MULPOP Li 0.24; H -0.24;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 8 -7.96594350019 2.28D-06 -2.57D-10 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.976953
|
|||
|
@ MULPOP Li 0.24; H -0.24;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 9 -7.96594350019 3.64D-07 -1.74D-12 2 0 0 0
|
|||
|
|
|||
|
@ *** DIIS converged in 9 iterations !
|
|||
|
@ Converged SCF energy, gradient: -7.965943500190 3.64D-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 : 4
|
|||
|
Orbital occupations : 2 0 0 0
|
|||
|
|
|||
|
Sym Hartree-Fock orbital energies
|
|||
|
|
|||
|
1 A1 -2.42209387 -0.31703473 0.00420833 0.06894598 0.10690356
|
|||
|
0.20223696 0.23325370 0.27249348 0.38840962 0.47109207
|
|||
|
0.61816604 0.73136750 0.78464923 0.82694277 0.97270540
|
|||
|
1.26047605 1.33216944 1.80391847 2.89485027 3.74580494
|
|||
|
4.01292325 4.68509423
|
|||
|
|
|||
|
2 B1 0.03625196 0.12625042 0.23785463 0.37586339 0.72643947
|
|||
|
0.74318243 0.76319481 0.95507184 1.48684032 3.74681713
|
|||
|
4.53713387
|
|||
|
|
|||
|
3 B2 0.03625196 0.12625042 0.23785463 0.37586339 0.72643947
|
|||
|
0.74318243 0.76319481 0.95507184 1.48684032 3.74681713
|
|||
|
4.53713387
|
|||
|
|
|||
|
4 A2 0.23325370 0.73136750 0.78464923 3.74580494
|
|||
|
|
|||
|
E(LUMO) : 0.00420833 au (symmetry 1)
|
|||
|
- E(HOMO) : -0.31703473 au (symmetry 1)
|
|||
|
------------------------------------------
|
|||
|
gap : 0.32124305 au
|
|||
|
|
|||
|
--- Writing SIRIFC interface file
|
|||
|
|
|||
|
CPU and wall time for SCF : 0.191 0.024
|
|||
|
|
|||
|
|
|||
|
.-----------------------------------.
|
|||
|
| --- Final results from SIRIUS --- |
|
|||
|
`-----------------------------------'
|
|||
|
|
|||
|
|
|||
|
@ Spin multiplicity: 1
|
|||
|
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
|||
|
@ Total charge of molecule: 0
|
|||
|
|
|||
|
@ Final HF energy: -7.965943500190
|
|||
|
@ Nuclear repulsion: 1.250000000000
|
|||
|
@ Electronic energy: -9.215943500190
|
|||
|
|
|||
|
@ Final gradient norm: 0.000000363931
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 17:24:07 2019
|
|||
|
Host name : nazare066.cluster
|
|||
|
|
|||
|
|
|||
|
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
|||
|
|
|||
|
File label for MO orbitals: 9Oct19 FOCKDIIS
|
|||
|
|
|||
|
(Only coefficients > 0.0100 are printed.)
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 1 (A1 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 Li :s 0.9916 -0.0116 -0.0263 0.0099 -0.0538 -0.0870 -0.0000
|
|||
|
2 Li :s -0.0303 0.8402 0.1558 -0.0059 -0.9111 -0.7323 -0.0000
|
|||
|
3 Li :s -0.0205 -0.1472 -0.3689 0.8727 -1.1106 -0.3273 0.0000
|
|||
|
4 Li :s 0.0143 -0.3470 1.0999 -0.8637 2.8943 1.0313 0.0000
|
|||
|
5 Li :pz -0.1390 0.8865 -0.3503 0.2139 0.6277 0.2982 0.0000
|
|||
|
6 Li :pz 0.0685 -0.3778 0.1168 1.3003 0.4248 -0.9881 -0.0000
|
|||
|
7 Li :pz 0.0541 -0.3321 -0.3973 -1.4965 -0.6248 0.3325 -0.0000
|
|||
|
8 Li :dxx 0.0051 -0.0174 0.0236 0.0042 0.0510 0.1235 0.1229
|
|||
|
9 Li :dyy 0.0051 -0.0174 0.0236 0.0042 0.0510 0.1235 -0.1229
|
|||
|
10 Li :dzz -0.0056 0.0189 0.0206 -0.0502 0.1100 -0.0568 0.0000
|
|||
|
11 Li :dxx 0.0033 -0.0180 -0.0775 -0.0229 -0.2740 -0.3861 -0.5828
|
|||
|
12 Li :dyy 0.0033 -0.0180 -0.0775 -0.0229 -0.2740 -0.3861 0.5828
|
|||
|
13 Li :dzz 0.0031 -0.0101 -0.0181 0.2622 -0.3975 0.5336 -0.0000
|
|||
|
14 Li :fxxz 0.0033 -0.0087 -0.0022 -0.0229 -0.0190 0.0723 0.0234
|
|||
|
15 Li :fyyz 0.0033 -0.0087 -0.0022 -0.0229 -0.0190 0.0723 -0.0234
|
|||
|
16 Li :fzzz 0.0001 0.0002 0.0004 -0.0142 -0.0080 0.0646 0.0000
|
|||
|
17 H :s 0.0069 0.7838 -0.1136 0.1110 0.0106 0.2887 0.0000
|
|||
|
18 H :s 0.0339 -0.1374 0.0028 0.1609 -0.1153 -0.0987 -0.0000
|
|||
|
19 H :s 0.0074 -0.0274 -0.0884 -0.8808 -0.0823 -0.2952 -0.0000
|
|||
|
21 H :pz -0.0092 -0.0094 0.0038 -0.0185 0.0589 -0.0885 0.0000
|
|||
|
24 H :dzz -0.0005 0.0039 0.0002 -0.0056 0.0003 0.0165 0.0000
|
|||
|
|
|||
|
Orbital 8 9 10 11 12
|
|||
|
1 Li :s -0.0129 0.1193 0.0683 -0.1530 -0.0000
|
|||
|
2 Li :s -0.0043 -0.5418 -0.0740 -0.4423 0.0000
|
|||
|
3 Li :s 4.3933 1.1907 -5.8101 -1.9231 0.0000
|
|||
|
4 Li :s -0.4299 -1.8147 -0.3439 0.5608 -0.0000
|
|||
|
5 Li :pz -0.7930 0.6560 -3.9764 -0.7286 0.0000
|
|||
|
6 Li :pz 4.8812 -0.2402 -0.5015 -1.1952 -0.0000
|
|||
|
7 Li :pz -0.7189 -0.1698 1.6212 0.5394 -0.0000
|
|||
|
8 Li :dxx 0.0672 -0.1334 -0.1389 0.4525 0.6067
|
|||
|
9 Li :dyy 0.0672 -0.1334 -0.1389 0.4525 -0.6067
|
|||
|
10 Li :dzz -0.1457 -0.4548 0.0495 -0.4161 0.0000
|
|||
|
11 Li :dxx -0.3143 0.6285 0.5612 -0.2435 -0.3903
|
|||
|
12 Li :dyy -0.3143 0.6285 0.5612 -0.2435 0.3903
|
|||
|
13 Li :dzz 1.3725 1.0992 -1.1541 -0.0051 0.0000
|
|||
|
14 Li :fxxz -0.0072 0.1213 -0.2923 0.0316 -0.2793
|
|||
|
15 Li :fyyz -0.0072 0.1213 -0.2923 0.0316 0.2793
|
|||
|
16 Li :fzzz 0.0165 0.0683 -0.2544 0.0954 0.0000
|
|||
|
17 H :s -0.6082 -0.3223 0.3450 -0.0339 0.0000
|
|||
|
18 H :s 0.9025 0.6624 -1.1187 -1.0067 -0.0000
|
|||
|
19 H :s -6.1140 -1.3176 8.7974 3.0536 -0.0000
|
|||
|
20 H :pz 0.0025 0.0167 0.0323 0.0257 -0.0000
|
|||
|
21 H :pz -0.0098 -0.1591 0.0198 -0.2685 0.0000
|
|||
|
22 H :dxx -0.0292 -0.0142 0.0410 0.0470 0.0039
|
|||
|
23 H :dyy -0.0292 -0.0142 0.0410 0.0470 -0.0039
|
|||
|
24 H :dzz -0.0295 -0.0128 0.0309 0.0559 0.0000
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 2 (B1 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 Li :px 0.3463 -0.2993 0.2781 -3.6100 -0.0229 0.5385 0.0000
|
|||
|
2 Li :px -0.4754 -1.6133 0.0390 4.0630 0.0841 -0.3798 -0.0000
|
|||
|
3 Li :px 1.0094 1.2504 -0.1767 0.6233 -0.0133 -0.1819 -0.0000
|
|||
|
4 Li :dxz 0.0219 -0.0116 -0.2679 0.0937 -0.8711 1.2210 0.0000
|
|||
|
5 Li :dxz -0.0923 0.1835 1.1419 -0.0036 0.6595 -0.6517 0.0000
|
|||
|
6 Li :fxxx 0.0160 0.0569 0.0082 -0.1962 -0.1294 -0.1145 -0.2041
|
|||
|
7 Li :fxyy 0.0160 0.0569 0.0082 -0.1962 -0.1294 -0.1145 0.6124
|
|||
|
8 Li :fxzz 0.0196 0.0533 -0.0529 -0.2142 0.5224 0.5273 -0.0000
|
|||
|
9 H :px 0.0014 -0.0019 0.0051 -0.0068 0.0182 0.0349 -0.0000
|
|||
|
10 H :px 0.0000 -0.0131 0.0574 0.0030 -0.2282 -0.2786 0.0000
|
|||
|
11 H :dxz 0.0004 -0.0017 -0.0118 0.0067 0.0029 0.0338 0.0000
|
|||
|
|
|||
|
Orbital 8 9 10
|
|||
|
1 Li :px -5.7138 -3.1537 1.5539
|
|||
|
2 Li :px 1.5097 1.8205 -0.7615
|
|||
|
3 Li :px 2.6140 1.1706 -0.6088
|
|||
|
4 Li :dxz 0.1024 -1.3409 0.3290
|
|||
|
5 Li :dxz -0.0056 0.1660 -0.2016
|
|||
|
6 Li :fxxx 0.4269 0.1004 -0.0567
|
|||
|
7 Li :fxyy 0.4269 0.1004 -0.0567
|
|||
|
8 Li :fxzz 0.4684 -0.6188 -0.0143
|
|||
|
9 H :px 0.0114 -0.1425 -0.3854
|
|||
|
10 H :px -0.1475 2.1709 0.0087
|
|||
|
11 H :dxz 0.0003 -0.0106 0.9855
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 3 (B2 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 Li :py 0.3463 -0.2993 0.2781 -3.6100 -0.0229 0.5385 0.0000
|
|||
|
2 Li :py -0.4754 -1.6133 0.0390 4.0630 0.0841 -0.3798 -0.0000
|
|||
|
3 Li :py 1.0094 1.2504 -0.1767 0.6233 -0.0133 -0.1819 -0.0000
|
|||
|
4 Li :dyz 0.0219 -0.0116 -0.2679 0.0937 -0.8711 1.2210 0.0000
|
|||
|
5 Li :dyz -0.0923 0.1835 1.1419 -0.0036 0.6595 -0.6517 -0.0000
|
|||
|
6 Li :fxxy 0.0160 0.0569 0.0082 -0.1962 -0.1294 -0.1145 0.6124
|
|||
|
7 Li :fyyy 0.0160 0.0569 0.0082 -0.1962 -0.1294 -0.1145 -0.2041
|
|||
|
8 Li :fyzz 0.0196 0.0533 -0.0529 -0.2142 0.5224 0.5273 -0.0000
|
|||
|
9 H :py 0.0014 -0.0019 0.0051 -0.0068 0.0182 0.0349 -0.0000
|
|||
|
10 H :py 0.0000 -0.0131 0.0574 0.0030 -0.2282 -0.2786 -0.0000
|
|||
|
11 H :dyz 0.0004 -0.0017 -0.0118 0.0067 0.0029 0.0338 0.0000
|
|||
|
|
|||
|
Orbital 8 9 10
|
|||
|
1 Li :py -5.7138 -3.1537 1.5539
|
|||
|
2 Li :py 1.5097 1.8205 -0.7615
|
|||
|
3 Li :py 2.6140 1.1706 -0.6088
|
|||
|
4 Li :dyz 0.1024 -1.3409 0.3290
|
|||
|
5 Li :dyz -0.0056 0.1660 -0.2016
|
|||
|
6 Li :fxxy 0.4269 0.1004 -0.0567
|
|||
|
7 Li :fyyy 0.4269 0.1004 -0.0567
|
|||
|
8 Li :fyzz 0.4684 -0.6188 -0.0143
|
|||
|
9 H :py 0.0114 -0.1425 -0.3854
|
|||
|
10 H :py -0.1475 2.1709 0.0087
|
|||
|
11 H :dyz 0.0003 -0.0106 0.9855
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 4 (A2 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4
|
|||
|
1 Li :dxy -0.2458 -1.2135 -0.8056 -0.1685
|
|||
|
2 Li :dxy 1.1656 0.7806 0.4610 0.0573
|
|||
|
3 Li :fxyz -0.0469 0.5586 -0.8332 -0.2013
|
|||
|
4 H :dxy 0.0039 -0.0079 0.0193 1.0328
|
|||
|
|
|||
|
Total CPU time used in SIRIUS : 0.26 seconds
|
|||
|
Total wall time used in SIRIUS : 0.03 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 17:24:07 2019
|
|||
|
Host name : nazare066.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 : 44
|
|||
|
Number of t2 amplitudes : 1532
|
|||
|
Total number of amplitudes in ccsd : 1576
|
|||
|
|
|||
|
Iter. 1: Coupled cluster MP2 energy : -8.0103197148300307
|
|||
|
Iter. 1: Coupled cluster CC2 energy : -8.0103170730436322
|
|||
|
Iter. 2: Coupled cluster CC2 energy : -8.0104323052053701
|
|||
|
Iter. 3: Coupled cluster CC2 energy : -8.0104348262946026
|
|||
|
Iter. 4: Coupled cluster CC2 energy : -8.0104325139628418
|
|||
|
Iter. 5: Coupled cluster CC2 energy : -8.0104330024077051
|
|||
|
Iter. 6: Coupled cluster CC2 energy : -8.0104330199806490
|
|||
|
Iter. 7: Coupled cluster CC2 energy : -8.0104330042650034
|
|||
|
Iter. 8: Coupled cluster CC2 energy : -8.0104330062983351
|
|||
|
|
|||
|
CC2 energy converged to within 0.10D-07 is -8.010433006298
|
|||
|
Final 2-norm of the CC vector function: 3.04249608D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -7.9659435002
|
|||
|
|
|||
|
Total MP2 energy: -8.0103197148
|
|||
|
|
|||
|
Total CC2 energy: -8.0104330063
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 1576
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 23
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 24
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 25
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1531696054 4.1679569819
|
|||
|
2 0.2486871371 6.7671212366
|
|||
|
3 0.2701220592 7.3503951362
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -7.857263400893953
|
|||
|
@@ 1 2 -7.761745869164659
|
|||
|
@@ 1 3 -7.740310947107040
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.1680 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2574 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.7426 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0715
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 23 | | 0.894534 |
|
|||
|
| 1 1 | 2 2 | 24 | | -0.203575 |
|
|||
|
| 1 1 | 3 2 | 25 | | -0.320743 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.077279 |
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.098107 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.073940 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.061069 |
|
|||
|
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | -0.063375 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9866
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196222
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038691
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.7671 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.3722 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.6278 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1541
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 2 | 24 | | 0.897249 |
|
|||
|
| 1 1 | 3 2 | 25 | | -0.370757 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.054461 |
|
|||
|
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.092892 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.054719 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.056440 |
|
|||
|
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.078852 |
|
|||
|
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | -0.057253 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9848
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196339
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038093
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.3504 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9390 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0610 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8605
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 23 | | 0.387152 |
|
|||
|
| 1 1 | 2 2 | 24 | | 0.305190 |
|
|||
|
| 1 1 | 3 2 | 25 | | 0.826472 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.043287 |
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.083289 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.081112 |
|
|||
|
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.068058 |
|
|||
|
| 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.064869 |
|
|||
|
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | -0.062952 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9769
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195897
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040304
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3108
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 23
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 24
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 25
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1352732923 3.6809735302
|
|||
|
2 0.2247720076 6.1163574593
|
|||
|
3 0.2690246105 7.3205320395
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -7.875159713995819
|
|||
|
@@ 1 2 -7.785660998668257
|
|||
|
@@ 1 3 -7.741408395753801
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.6810 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4855 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0068 % / 0.5077 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.9051
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 23 | | 0.850012 |
|
|||
|
| 1 1 | 2 2 | 24 | | -0.356409 |
|
|||
|
| 1 1 | 3 2 | 25 | | -0.256440 |
|
|||
|
| 1 1 | 4 2 | 26 | | -0.215759 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.026916 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.029217 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.026400 |
|
|||
|
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.031295 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9824
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199485
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014346
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.1164 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3159 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0031 % / 0.6810 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.0491
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 23 | | 0.283002 |
|
|||
|
| 1 1 | 2 2 | 24 | | 0.795040 |
|
|||
|
| 1 1 | 3 2 | 25 | | -0.410865 |
|
|||
|
| 1 1 | 6 2 | 28 | | -0.260988 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.045103 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.017524 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.021492 |
|
|||
|
| 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.026310 |
|
|||
|
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | -0.026995 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9764
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199315
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016542
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.3205 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9752 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0052 % / 1.0196 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.8275
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 23 | | 0.416984 |
|
|||
|
| 1 1 | 2 2 | 24 | | 0.253763 |
|
|||
|
| 1 1 | 3 2 | 25 | | 0.830667 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.041584 |
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.029910 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.024845 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.023724 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.041282 |
|
|||
|
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.032901 |
|
|||
|
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.029795 |
|
|||
|
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | -0.030632 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9678
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198973
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020247
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1166
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 12
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 13
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 14
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1899373573 5.1684584064
|
|||
|
2 0.2756106074 7.4997461305
|
|||
|
3 0.3541844740 9.6378498037
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -7.820495648959346
|
|||
|
@@ 2 2 -7.734822398890921
|
|||
|
@@ 2 3 -7.656248532280644
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.1685 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5932 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4068 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6575
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 12 | | 0.818816 |
|
|||
|
| 2 1 | 2 2 | 13 | | -0.507671 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.077207 |
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.086577 |
|
|||
|
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.072850 |
|
|||
|
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.063924 |
|
|||
|
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.061989 |
|
|||
|
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.048350 |
|
|||
|
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.044080 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.051490 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9807
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195544
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041985
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.4997 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7312 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2688 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7356
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 12 | | 0.527160 |
|
|||
|
| 2 1 | 2 2 | 13 | | 0.796405 |
|
|||
|
| 2 1 | 4 2 | 15 | | 0.198309 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.051012 |
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.070355 |
|
|||
|
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.052155 |
|
|||
|
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.066982 |
|
|||
|
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.073945 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.070229 |
|
|||
|
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.057607 |
|
|||
|
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.064359 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9920
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195685
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041322
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.6378 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2129 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.7871 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0404
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 3 2 | 14 | | 0.966961 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.060768 |
|
|||
|
| 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.083754 |
|
|||
|
| 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.065970 |
|
|||
|
| 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.085120 |
|
|||
|
| 2 1 1 1 | 7 6 1 2 | 7 28 | 601 | -0.042926 |
|
|||
|
| 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.067296 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9817
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196176
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038921
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2310
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 12
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 13
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 14
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1699315964 4.6240739599
|
|||
|
2 0.2665713762 7.2537761374
|
|||
|
3 0.3335045811 9.0751212910
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -7.840501409868733
|
|||
|
@@ 2 2 -7.743861630088799
|
|||
|
@@ 2 3 -7.676928425238384
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.6241 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4484 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0049 % / 0.5467 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.4268
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 12 | | 0.730575 |
|
|||
|
| 2 1 | 2 2 | 13 | | -0.590566 |
|
|||
|
| 2 1 | 3 2 | 14 | | 0.275747 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.023528 |
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.030352 |
|
|||
|
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.023438 |
|
|||
|
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.025299 |
|
|||
|
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.024629 |
|
|||
|
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.016080 |
|
|||
|
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.017150 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9810
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199448
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014854
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.2538 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0092 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0042 % / 0.9865 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.9966
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 12 | | 0.667031 |
|
|||
|
| 2 1 | 2 2 | 13 | | 0.669162 |
|
|||
|
| 2 1 | 3 2 | 14 | | -0.213704 |
|
|||
|
| 2 1 | 4 2 | 15 | | 0.211371 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.032247 |
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.040648 |
|
|||
|
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.029975 |
|
|||
|
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.032735 |
|
|||
|
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.027219 |
|
|||
|
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.025180 |
|
|||
|
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.030878 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.021615 |
|
|||
|
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.022646 |
|
|||
|
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.021144 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9957
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199007
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019907
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.0751 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2614 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0046 % / 0.7340 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.5930
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 2 2 | 13 | | 0.350930 |
|
|||
|
| 2 1 | 3 2 | 14 | | 0.918551 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.020790 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.018538 |
|
|||
|
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.018512 |
|
|||
|
| 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.032579 |
|
|||
|
| 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.035496 |
|
|||
|
| 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.028996 |
|
|||
|
| 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.025190 |
|
|||
|
| 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.028988 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9862
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199260
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017188
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1166
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 12
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 13
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 14
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1899373573 5.1684584064
|
|||
|
2 0.2756106074 7.4997461305
|
|||
|
3 0.3541844740 9.6378498037
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -7.820495648959343
|
|||
|
@@ 3 2 -7.734822398890922
|
|||
|
@@ 3 3 -7.656248532280646
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.1685 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5932 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4068 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6575
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 12 | | 0.818816 |
|
|||
|
| 3 1 | 2 2 | 13 | | -0.507671 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.077207 |
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.086577 |
|
|||
|
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.072850 |
|
|||
|
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.063924 |
|
|||
|
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.061989 |
|
|||
|
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.048350 |
|
|||
|
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.044080 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.051490 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9807
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195544
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041985
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.4997 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7312 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2688 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7356
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 12 | | 0.527160 |
|
|||
|
| 3 1 | 2 2 | 13 | | 0.796405 |
|
|||
|
| 3 1 | 4 2 | 15 | | 0.198309 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.051012 |
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.070355 |
|
|||
|
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.052155 |
|
|||
|
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.066982 |
|
|||
|
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.073945 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.070229 |
|
|||
|
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.057607 |
|
|||
|
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.064359 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9920
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195685
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041322
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.6378 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2129 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.7871 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0404
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 3 2 | 14 | | 0.966961 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.060768 |
|
|||
|
| 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.083754 |
|
|||
|
| 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.065970 |
|
|||
|
| 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.085120 |
|
|||
|
| 3 1 1 1 | 7 6 1 2 | 7 28 | 601 | -0.042926 |
|
|||
|
| 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.067296 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9817
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196176
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038921
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2310
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 12
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 13
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 14
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1699315964 4.6240739599
|
|||
|
2 0.2665713762 7.2537761374
|
|||
|
3 0.3335045811 9.0751212910
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -7.840501409868732
|
|||
|
@@ 3 2 -7.743861630088800
|
|||
|
@@ 3 3 -7.676928425238384
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.6241 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4484 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0049 % / 0.5467 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.4268
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 12 | | 0.730575 |
|
|||
|
| 3 1 | 2 2 | 13 | | -0.590566 |
|
|||
|
| 3 1 | 3 2 | 14 | | 0.275747 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.023528 |
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.030352 |
|
|||
|
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.023438 |
|
|||
|
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.025299 |
|
|||
|
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.024629 |
|
|||
|
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.016080 |
|
|||
|
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.017150 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9810
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199448
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014854
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.2538 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0092 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0042 % / 0.9865 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.9966
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 12 | | 0.667031 |
|
|||
|
| 3 1 | 2 2 | 13 | | 0.669162 |
|
|||
|
| 3 1 | 3 2 | 14 | | -0.213704 |
|
|||
|
| 3 1 | 4 2 | 15 | | 0.211371 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.032247 |
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.040648 |
|
|||
|
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.029975 |
|
|||
|
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.032735 |
|
|||
|
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.027219 |
|
|||
|
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.025180 |
|
|||
|
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.030878 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.021615 |
|
|||
|
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.022646 |
|
|||
|
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.021144 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9957
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199007
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019907
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.0751 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2614 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0046 % / 0.7340 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.5930
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 2 2 | 13 | | 0.350930 |
|
|||
|
| 3 1 | 3 2 | 14 | | 0.918551 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.020790 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.018538 |
|
|||
|
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.018512 |
|
|||
|
| 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.032579 |
|
|||
|
| 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.035496 |
|
|||
|
| 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.028996 |
|
|||
|
| 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.025190 |
|
|||
|
| 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.028988 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9862
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199260
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017188
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 844
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 5
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.262
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.284
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3490618707 9.4984566761
|
|||
|
2 0.7067806250 19.2324791383
|
|||
|
3 0.7864484440 21.4003507711
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -7.661371135619441
|
|||
|
@@ 4 2 -7.303652381325205
|
|||
|
@@ 4 3 -7.223984562294785
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.4985 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.6187 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.3813 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6717
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 5 | | 0.974446 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.081976 |
|
|||
|
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.092521 |
|
|||
|
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.086113 |
|
|||
|
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.071308 |
|
|||
|
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | -0.070467 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9911
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195570
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041863
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.2325 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0581 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9419 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0241
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 5 | | 0.023491 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | 0.999638 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9999
|
|||
|
|
|||
|
Printed all single excitations greater than 0.004820
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199942
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.4004 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 67.6007 %
|
|||
|
|
|||
|
Double Excitation Contribution : 32.3993 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.4445
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 2 2 | 6 | | 0.593624 |
|
|||
|
| 4 1 | 3 2 | 7 | | 0.562879 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.365725 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.365729 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9679
|
|||
|
|
|||
|
Printed all single excitations greater than 0.164439
|
|||
|
|
|||
|
Printed all double excitations greater than 0.113841
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1680
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 5
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3495631582 9.5120974042
|
|||
|
2 0.7065733835 19.2268398117
|
|||
|
3 0.7888942764 21.4669052553
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -7.660869848070904
|
|||
|
@@ 4 2 -7.303859622769693
|
|||
|
@@ 4 3 -7.221538729931439
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.5121 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2185 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0041 % / 0.7773 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.2679
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 5 | | 0.991648 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.034628 |
|
|||
|
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.041899 |
|
|||
|
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.034881 |
|
|||
|
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.034676 |
|
|||
|
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | 0.035263 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9950
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199217
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017680
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.2268 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | 1.000000 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.001000
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.4669 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.3426 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0036 % / 3.6537 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1325
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 2 2 | 6 | | -0.590785 |
|
|||
|
| 4 1 | 3 2 | 7 | | -0.780305 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.121297 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.121304 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9936
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196309
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038249
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 44
|
|||
|
Number of t2 amplitudes : 1532
|
|||
|
Total number of amplitudes in ccsd : 1576
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -8.0104330062983351
|
|||
|
Iter. 1: Coupled cluster CCSD energy : -8.0179427901522526
|
|||
|
Iter. 2: Coupled cluster CCSD energy : -8.0209221135530218
|
|||
|
Iter. 3: Coupled cluster CCSD energy : -8.0209452670496031
|
|||
|
Iter. 4: Coupled cluster CCSD energy : -8.0209469771378306
|
|||
|
Iter. 5: Coupled cluster CCSD energy : -8.0209564182957713
|
|||
|
Iter. 6: Coupled cluster CCSD energy : -8.0209605044298016
|
|||
|
Iter. 7: Coupled cluster CCSD energy : -8.0209614296264888
|
|||
|
Iter. 8: Coupled cluster CCSD energy : -8.0209613921903813
|
|||
|
Iter. 9: Coupled cluster CCSD energy : -8.0209613113534459
|
|||
|
Iter. 10: Coupled cluster CCSD energy : -8.0209612689695895
|
|||
|
Iter. 11: Coupled cluster CCSD energy : -8.0209612589884109
|
|||
|
|
|||
|
CCSD energy converged to within 0.10D-07 is -8.020961258988
|
|||
|
Final 2-norm of the CC vector function: 7.95944247D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -7.9659435002
|
|||
|
|
|||
|
Total RSTAR energy: -8.0104330063
|
|||
|
|
|||
|
Total CCSD energy: -8.0209612590
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 1576
|
|||
|
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 0.1451065659 3.9485505152
|
|||
|
2 0.2412418269 6.5645240405
|
|||
|
3 0.2648417250 7.2067099344
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -7.875854693119822
|
|||
|
@@ 1 2 -7.779719432044166
|
|||
|
@@ 1 3 -7.756119533966149
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.9486 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.6905 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.3095 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3218
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 23 | | 0.867989 |
|
|||
|
| 1 1 | 2 2 | 24 | | -0.209480 |
|
|||
|
| 1 1 | 3 2 | 25 | | -0.316741 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.091644 |
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.131909 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.113251 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.103311 |
|
|||
|
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | -0.112236 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9795
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191510
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057652
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.5645 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.1621 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.8379 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.4291
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 2 | 24 | | 0.867721 |
|
|||
|
| 1 1 | 3 2 | 25 | | -0.379910 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.076933 |
|
|||
|
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.114759 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.089730 |
|
|||
|
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.126524 |
|
|||
|
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | -0.103799 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9753
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192002
|
|||
|
|
|||
|
Printed all double excitations greater than 0.055992
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.2067 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.3688 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.6312 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.4791
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 23 | | 0.393978 |
|
|||
|
| 1 1 | 2 2 | 24 | | 0.310350 |
|
|||
|
| 1 1 | 3 2 | 25 | | 0.798906 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.087903 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.102461 |
|
|||
|
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.093789 |
|
|||
|
| 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.096203 |
|
|||
|
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | -0.104609 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9680
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192217
|
|||
|
|
|||
|
Printed all double excitations greater than 0.055249
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3108
|
|||
|
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 0.1323902874 3.6025229773
|
|||
|
2 0.2215484505 6.0286400084
|
|||
|
3 0.2636549523 7.1744162046
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -7.888570971545739
|
|||
|
@@ 1 2 -7.799412808461091
|
|||
|
@@ 1 3 -7.757306306734776
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.6025 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7854 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0091 % / 1.2055 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.0184
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 23 | | 0.855994 |
|
|||
|
| 1 1 | 2 2 | 24 | | -0.334616 |
|
|||
|
| 1 1 | 3 2 | 25 | | -0.272112 |
|
|||
|
| 1 1 | 4 2 | 26 | | -0.203230 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.036789 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.040107 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.043036 |
|
|||
|
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.051425 |
|
|||
|
| 1 1 1 1 | 12 1 2 2 | 34 23 | (-) 584 | 0.023036 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9839
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198782
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022042
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.0286 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4959 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0033 % / 1.5009 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.0922
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 23 | | 0.231676 |
|
|||
|
| 1 1 | 2 2 | 24 | | 0.808736 |
|
|||
|
| 1 1 | 3 2 | 25 | | -0.413112 |
|
|||
|
| 1 1 | 6 2 | 28 | | -0.256170 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.056743 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.026397 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.034697 |
|
|||
|
| 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.036953 |
|
|||
|
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | -0.045186 |
|
|||
|
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | 0.025257 |
|
|||
|
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.025388 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9766
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198490
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024529
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.1744 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9576 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0061 % / 2.0362 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.9255
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 23 | | 0.422633 |
|
|||
|
| 1 1 | 2 2 | 24 | | 0.271413 |
|
|||
|
| 1 1 | 3 2 | 25 | | 0.817883 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.044498 |
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.041142 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.032454 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.032874 |
|
|||
|
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.030406 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.052056 |
|
|||
|
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.046807 |
|
|||
|
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.047964 |
|
|||
|
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | -0.052030 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9684
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197947
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028582
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1166
|
|||
|
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 0.1820127526 4.9528189430
|
|||
|
2 0.2696086853 7.3364255213
|
|||
|
3 0.3453277467 9.3968459941
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -7.838948506355677
|
|||
|
@@ 2 2 -7.751352573715101
|
|||
|
@@ 2 3 -7.675633512279710
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.9528 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.1843 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.8157 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2161
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 12 | | 0.788792 |
|
|||
|
| 2 1 | 2 2 | 13 | | -0.508937 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.089326 |
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.106430 |
|
|||
|
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.095923 |
|
|||
|
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.098682 |
|
|||
|
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.103876 |
|
|||
|
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.063731 |
|
|||
|
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.069081 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.071055 |
|
|||
|
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.069717 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9742
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190981
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059383
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.3364 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.8611 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.1389 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3596
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 12 | | 0.536667 |
|
|||
|
| 2 1 | 2 2 | 13 | | 0.765289 |
|
|||
|
| 2 1 | 4 2 | 15 | | 0.196636 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.075006 |
|
|||
|
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.073995 |
|
|||
|
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.067073 |
|
|||
|
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.084433 |
|
|||
|
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.095944 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.095752 |
|
|||
|
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.089417 |
|
|||
|
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.102121 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9858
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191688
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057058
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.3968 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.5414 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.4586 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2897
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 3 2 | 14 | | 0.939598 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.091036 |
|
|||
|
| 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.125442 |
|
|||
|
| 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.103442 |
|
|||
|
| 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.133157 |
|
|||
|
| 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.119940 |
|
|||
|
| 2 1 1 1 | 1 6 2 2 | 12 28 | 606 | 0.065235 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9767
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191355
|
|||
|
|
|||
|
Printed all double excitations greater than 0.058167
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2310
|
|||
|
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 0.1650526884 4.4913121189
|
|||
|
2 0.2618632671 7.1256619717
|
|||
|
3 0.3273892092 8.9087135565
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -7.855908570589492
|
|||
|
@@ 2 2 -7.759097991881054
|
|||
|
@@ 2 3 -7.693572049833768
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.4913 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4494 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0067 % / 1.5439 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.9682
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 12 | | 0.731559 |
|
|||
|
| 2 1 | 2 2 | 13 | | -0.587641 |
|
|||
|
| 2 1 | 3 2 | 14 | | 0.264963 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.035124 |
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.043969 |
|
|||
|
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.037836 |
|
|||
|
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.041809 |
|
|||
|
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.043951 |
|
|||
|
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025003 |
|
|||
|
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.030704 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027815 |
|
|||
|
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.027838 |
|
|||
|
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.032108 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9814
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198443
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024905
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.1257 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0373 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0051 % / 1.9576 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.0675
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 12 | | 0.656709 |
|
|||
|
| 2 1 | 2 2 | 13 | | 0.675186 |
|
|||
|
| 2 1 | 3 2 | 14 | | -0.201408 |
|
|||
|
| 2 1 | 4 2 | 15 | | 0.214886 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036008 |
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.045569 |
|
|||
|
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.038770 |
|
|||
|
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.045833 |
|
|||
|
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.045026 |
|
|||
|
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.033656 |
|
|||
|
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.041656 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.034340 |
|
|||
|
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.037097 |
|
|||
|
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.038556 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9949
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198028
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028019
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.9087 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1675 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0052 % / 1.8273 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.3191
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 2 2 | 13 | | 0.325311 |
|
|||
|
| 2 1 | 3 2 | 14 | | 0.922131 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.048972 |
|
|||
|
| 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.054424 |
|
|||
|
| 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.046301 |
|
|||
|
| 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.046690 |
|
|||
|
| 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.052119 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9842
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198159
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027074
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1166
|
|||
|
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 0.1820127526 4.9528189430
|
|||
|
2 0.2696086853 7.3364255213
|
|||
|
3 0.3453277467 9.3968459941
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -7.838948506355675
|
|||
|
@@ 3 2 -7.751352573715100
|
|||
|
@@ 3 3 -7.675633512279711
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.9528 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.1843 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.8157 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2161
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 12 | | 0.788792 |
|
|||
|
| 3 1 | 2 2 | 13 | | -0.508937 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.089326 |
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.106430 |
|
|||
|
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.095923 |
|
|||
|
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.098682 |
|
|||
|
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.103876 |
|
|||
|
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.063731 |
|
|||
|
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.069081 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.071055 |
|
|||
|
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.069717 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9742
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190981
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059383
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.3364 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.8611 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.1389 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3596
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 12 | | 0.536667 |
|
|||
|
| 3 1 | 2 2 | 13 | | 0.765289 |
|
|||
|
| 3 1 | 4 2 | 15 | | 0.196636 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.075006 |
|
|||
|
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.073995 |
|
|||
|
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.067073 |
|
|||
|
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.084433 |
|
|||
|
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.095944 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.095752 |
|
|||
|
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.089417 |
|
|||
|
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.102121 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9858
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191688
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057058
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.3968 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.5414 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.4586 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2897
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 3 2 | 14 | | 0.939598 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.091036 |
|
|||
|
| 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.125442 |
|
|||
|
| 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.103442 |
|
|||
|
| 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.133157 |
|
|||
|
| 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.119940 |
|
|||
|
| 3 1 1 1 | 1 6 2 2 | 12 28 | 606 | 0.065235 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9767
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191355
|
|||
|
|
|||
|
Printed all double excitations greater than 0.058167
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2310
|
|||
|
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 0.1650526884 4.4913121189
|
|||
|
2 0.2618632671 7.1256619717
|
|||
|
3 0.3273892092 8.9087135565
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -7.855908570589494
|
|||
|
@@ 3 2 -7.759097991881055
|
|||
|
@@ 3 3 -7.693572049833769
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.4913 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4494 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0067 % / 1.5439 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.9682
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 12 | | 0.731559 |
|
|||
|
| 3 1 | 2 2 | 13 | | -0.587641 |
|
|||
|
| 3 1 | 3 2 | 14 | | 0.264963 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.035124 |
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.043969 |
|
|||
|
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.037836 |
|
|||
|
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.041809 |
|
|||
|
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.043951 |
|
|||
|
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025003 |
|
|||
|
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.030704 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027815 |
|
|||
|
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.027838 |
|
|||
|
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.032108 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9814
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198443
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024905
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.1257 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0373 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0051 % / 1.9576 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.0675
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 12 | | 0.656709 |
|
|||
|
| 3 1 | 2 2 | 13 | | 0.675186 |
|
|||
|
| 3 1 | 3 2 | 14 | | -0.201408 |
|
|||
|
| 3 1 | 4 2 | 15 | | 0.214886 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036008 |
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.045569 |
|
|||
|
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.038770 |
|
|||
|
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.045833 |
|
|||
|
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.045026 |
|
|||
|
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.033656 |
|
|||
|
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.041656 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.034340 |
|
|||
|
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.037097 |
|
|||
|
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.038556 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9949
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198028
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028019
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.9087 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1675 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0052 % / 1.8273 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.3191
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 2 2 | 13 | | 0.325311 |
|
|||
|
| 3 1 | 3 2 | 14 | | 0.922131 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.048972 |
|
|||
|
| 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.054424 |
|
|||
|
| 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.046301 |
|
|||
|
| 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.046690 |
|
|||
|
| 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.052119 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9842
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198159
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027074
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 844
|
|||
|
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 0.3416213650 9.2959902172
|
|||
|
2 0.5937263458 16.1561157103
|
|||
|
3 0.7170185842 19.5110681809
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -7.679339893993701
|
|||
|
@@ 4 2 -7.427234913220786
|
|||
|
@@ 4 3 -7.303942674767948
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.2960 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.3674 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.6326 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2533
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 5 | | 0.952122 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.101475 |
|
|||
|
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.123289 |
|
|||
|
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.110842 |
|
|||
|
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.115858 |
|
|||
|
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | -0.121795 |
|
|||
|
| 4 1 1 1 | 2 5 1 2 | 2 27 | 694 | 0.058875 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9879
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191173
|
|||
|
|
|||
|
Printed all double excitations greater than 0.058763
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.1561 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 2.2286 %
|
|||
|
|
|||
|
Double Excitation Contribution : 97.7714 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1510
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 5 | | -0.045297 |
|
|||
|
| 4 1 | 2 2 | 6 | | -0.030446 |
|
|||
|
| 4 1 | 3 2 | 7 | | -0.138824 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.335033 |
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.368621 |
|
|||
|
| 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.252006 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.368621 |
|
|||
|
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.352261 |
|
|||
|
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | 0.251393 |
|
|||
|
| 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.252006 |
|
|||
|
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | 0.251393 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.8853
|
|||
|
|
|||
|
Printed all single excitations greater than 0.029857
|
|||
|
|
|||
|
Printed all double excitations greater than 0.197759
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.5111 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 7.0123 %
|
|||
|
|
|||
|
Double Excitation Contribution : 92.9877 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2746
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 2 2 | 6 | | 0.100085 |
|
|||
|
| 4 1 | 3 2 | 7 | | 0.241933 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.494224 |
|
|||
|
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.452687 |
|
|||
|
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.253824 |
|
|||
|
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.253822 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.8041
|
|||
|
|
|||
|
Printed all single excitations greater than 0.052962
|
|||
|
|
|||
|
Printed all double excitations greater than 0.192860
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1680
|
|||
|
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 0.3414522284 9.2913877772
|
|||
|
2 0.5856470798 15.9362677012
|
|||
|
3 0.7016482290 19.0928195388
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -7.679509030556873
|
|||
|
@@ 4 2 -7.435314179139947
|
|||
|
@@ 4 3 -7.319313030016413
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.2914 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9688 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0048 % / 2.0265 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.9449
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 5 | | 0.985437 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.051422 |
|
|||
|
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.062791 |
|
|||
|
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.055542 |
|
|||
|
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.059244 |
|
|||
|
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | 0.062865 |
|
|||
|
| 4 1 1 1 | 2 5 1 2 | 2 27 | (-) 694 | -0.029973 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9945
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197958
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028504
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.9363 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0112 % / 99.9888 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | -0.337319 |
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.374180 |
|
|||
|
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.262141 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.374180 |
|
|||
|
| 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.367959 |
|
|||
|
| 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | 0.267448 |
|
|||
|
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.262141 |
|
|||
|
| 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | 0.267448 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.8998
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.001000
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.0928 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.8348 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0064 % / 99.1588 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0918
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 5 | | -0.018633 |
|
|||
|
| 4 1 | 2 2 | 6 | | 0.065304 |
|
|||
|
| 4 1 | 3 2 | 7 | | 0.061098 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.512330 |
|
|||
|
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | 0.326275 |
|
|||
|
| 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | -0.285007 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.512330 |
|
|||
|
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.326275 |
|
|||
|
| 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.285007 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9532
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.018273
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199163
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 44
|
|||
|
Number of t2 amplitudes : 1532
|
|||
|
Total number of amplitudes in ccsd : 1576
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -8.0209612589884109
|
|||
|
Iter. 1: Coupled cluster CC3 energy : -8.0210469698572009
|
|||
|
Iter. 2: Coupled cluster CC3 energy : -8.0210622628240333
|
|||
|
Iter. 3: Coupled cluster CC3 energy : -8.0210673241522521
|
|||
|
Iter. 4: Coupled cluster CC3 energy : -8.0210685090797380
|
|||
|
Iter. 5: Coupled cluster CC3 energy : -8.0210685344933328
|
|||
|
Iter. 6: Coupled cluster CC3 energy : -8.0210684306128179
|
|||
|
Iter. 7: Coupled cluster CC3 energy : -8.0210684325891695
|
|||
|
|
|||
|
CC3 energy converged to within 0.10D-07 is -8.021068432589
|
|||
|
Final 2-norm of the CC vector function: 1.07471283D-06
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -7.9659435002
|
|||
|
|
|||
|
Total RSTAR energy: -8.0209612590
|
|||
|
|
|||
|
Total CC3 energy: -8.0210684326
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 1576
|
|||
|
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= 0.264842
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1448579380 3.9417850062
|
|||
|
2 0.2412016995 6.5634321184
|
|||
|
3 0.2647547942 7.2043444254
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -7.876210494609740
|
|||
|
@@ 1 2 -7.779866733043451
|
|||
|
@@ 1 3 -7.756313638425630
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.9418 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.5262 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.4738 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2865
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 23 | | 0.866824 |
|
|||
|
| 1 1 | 2 2 | 24 | | -0.209957 |
|
|||
|
| 1 1 | 3 2 | 25 | | -0.316861 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.092829 |
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.133418 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.114436 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.104183 |
|
|||
|
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | -0.112872 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9793
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191339
|
|||
|
|
|||
|
Printed all double excitations greater than 0.058220
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.5634 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.0794 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.9206 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.4096
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 2 | 24 | | 0.867143 |
|
|||
|
| 1 1 | 3 2 | 25 | | -0.380067 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.077689 |
|
|||
|
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.115561 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.090347 |
|
|||
|
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.127169 |
|
|||
|
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | -0.104159 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9752
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191916
|
|||
|
|
|||
|
Printed all double excitations greater than 0.056287
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.2043 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.2532 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.7468 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.4509
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 23 | | 0.394898 |
|
|||
|
| 1 1 | 2 2 | 24 | | 0.308998 |
|
|||
|
| 1 1 | 3 2 | 25 | | 0.798240 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.088876 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.103607 |
|
|||
|
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.094747 |
|
|||
|
| 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.096883 |
|
|||
|
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | -0.105230 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9678
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192097
|
|||
|
|
|||
|
Printed all double excitations greater than 0.055666
|
|||
|
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= 0.264755
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.144858 3.941785
|
|||
|
2 0.241202 6.563432
|
|||
|
3 0.264755 7.204344
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -7.756313636333271
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.9418 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.5262 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.4738 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2865
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 23 | | 0.866824 |
|
|||
|
| 1 1 | 2 2 | 24 | | -0.209957 |
|
|||
|
| 1 1 | 3 2 | 25 | | -0.316861 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.092829 |
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.133418 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.114436 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.104183 |
|
|||
|
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | -0.112872 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9793
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191339
|
|||
|
|
|||
|
Printed all double excitations greater than 0.058220
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.5634 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.0794 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.9206 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.4096
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 2 | 24 | | 0.867143 |
|
|||
|
| 1 1 | 3 2 | 25 | | -0.380067 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.077689 |
|
|||
|
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.115561 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.090347 |
|
|||
|
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.127169 |
|
|||
|
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | -0.104159 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9752
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191916
|
|||
|
|
|||
|
Printed all double excitations greater than 0.056287
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.2043 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.2532 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.7468 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.4509
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 23 | | 0.394898 |
|
|||
|
| 1 1 | 2 2 | 24 | | 0.308998 |
|
|||
|
| 1 1 | 3 2 | 25 | | 0.798240 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.088876 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.103607 |
|
|||
|
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.094747 |
|
|||
|
| 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.096883 |
|
|||
|
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | -0.105230 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9678
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192097
|
|||
|
|
|||
|
Printed all double excitations greater than 0.055666
|
|||
|
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= 0.241202
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.144859 3.941816
|
|||
|
2 0.241202 6.563436
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -7.779866577107479
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.9418 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.5262 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.4738 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2865
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 23 | | 0.866824 |
|
|||
|
| 1 1 | 2 2 | 24 | | -0.209955 |
|
|||
|
| 1 1 | 3 2 | 25 | | -0.316862 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.092829 |
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.133418 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.114436 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.104183 |
|
|||
|
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | -0.112872 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9793
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191339
|
|||
|
|
|||
|
Printed all double excitations greater than 0.058220
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.5634 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.0794 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.9206 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.4096
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 2 | 24 | | 0.867143 |
|
|||
|
| 1 1 | 3 2 | 25 | | -0.380066 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.077689 |
|
|||
|
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.115561 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.090347 |
|
|||
|
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.127169 |
|
|||
|
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | -0.104159 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9752
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191916
|
|||
|
|
|||
|
Printed all double excitations greater than 0.056287
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.144859
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.144864 3.941938
|
|||
|
|
|||
|
Converged root to diff. -0.000004 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -7.876204867942069
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.9419 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.5262 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.4738 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2865
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 23 | | 0.866824 |
|
|||
|
| 1 1 | 2 2 | 24 | | -0.209955 |
|
|||
|
| 1 1 | 3 2 | 25 | | -0.316862 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.092829 |
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.133418 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.114436 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.104183 |
|
|||
|
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | -0.112872 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9793
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191339
|
|||
|
|
|||
|
Printed all double excitations greater than 0.058220
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3108
|
|||
|
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= 0.263655
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1323939015 3.6026213201
|
|||
|
2 0.2215691839 6.0292041924
|
|||
|
3 0.2635962285 7.1728182500
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -7.888674531114535
|
|||
|
@@ 1 2 -7.799499248679822
|
|||
|
@@ 1 3 -7.757472204088318
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.6026 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7644 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0095 % / 1.2260 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9406
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 23 | | 0.855924 |
|
|||
|
| 1 1 | 2 2 | 24 | | -0.334175 |
|
|||
|
| 1 1 | 3 2 | 25 | | -0.272704 |
|
|||
|
| 1 1 | 4 2 | 26 | | -0.202932 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.037180 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.040531 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.043327 |
|
|||
|
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.051767 |
|
|||
|
| 1 1 1 1 | 12 1 2 2 | 34 23 | (-) 584 | 0.023093 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9838
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198761
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022231
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.0292 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4751 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0035 % / 1.5214 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.0361
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 23 | | 0.230500 |
|
|||
|
| 1 1 | 2 2 | 24 | | 0.808850 |
|
|||
|
| 1 1 | 3 2 | 25 | | -0.413184 |
|
|||
|
| 1 1 | 6 2 | 28 | | -0.256208 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.057321 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.026578 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.034940 |
|
|||
|
| 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.037149 |
|
|||
|
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | -0.045359 |
|
|||
|
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | 0.025497 |
|
|||
|
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.025546 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9766
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198469
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024697
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.1728 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9247 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0065 % / 2.0687 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8692
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 23 | | 0.423072 |
|
|||
|
| 1 1 | 2 2 | 24 | | 0.271916 |
|
|||
|
| 1 1 | 3 2 | 25 | | 0.817389 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.044901 |
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.041796 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.032668 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.033109 |
|
|||
|
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.030521 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.052555 |
|
|||
|
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.047251 |
|
|||
|
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.048317 |
|
|||
|
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | -0.052333 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9685
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197914
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028812
|
|||
|
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= 0.263596
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.132394 3.602621
|
|||
|
2 0.221569 6.029204
|
|||
|
3 0.263596 7.172818
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -7.757472205867069
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.6026 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7644 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0095 % / 1.2260 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9406
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 23 | | 0.855924 |
|
|||
|
| 1 1 | 2 2 | 24 | | -0.334175 |
|
|||
|
| 1 1 | 3 2 | 25 | | -0.272704 |
|
|||
|
| 1 1 | 4 2 | 26 | | -0.202932 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.037180 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.040531 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.043327 |
|
|||
|
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.051767 |
|
|||
|
| 1 1 1 1 | 12 1 2 2 | 34 23 | (-) 584 | 0.023093 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9838
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198761
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022231
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.0292 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4751 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0035 % / 1.5214 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.0361
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 23 | | 0.230500 |
|
|||
|
| 1 1 | 2 2 | 24 | | 0.808850 |
|
|||
|
| 1 1 | 3 2 | 25 | | -0.413184 |
|
|||
|
| 1 1 | 6 2 | 28 | | -0.256208 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.057321 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.026578 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.034940 |
|
|||
|
| 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.037149 |
|
|||
|
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | -0.045359 |
|
|||
|
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | 0.025497 |
|
|||
|
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.025546 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9766
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198469
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024697
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.1728 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9247 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0065 % / 2.0687 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8692
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 23 | | 0.423072 |
|
|||
|
| 1 1 | 2 2 | 24 | | 0.271916 |
|
|||
|
| 1 1 | 3 2 | 25 | | 0.817389 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.044901 |
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.041796 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.032668 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.033109 |
|
|||
|
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.030521 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.052555 |
|
|||
|
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.047251 |
|
|||
|
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.048317 |
|
|||
|
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | -0.052333 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9685
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197914
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028812
|
|||
|
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= 0.221569
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.132393 3.602586
|
|||
|
2 0.221568 6.029177
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -7.799500234599924
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.6026 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7644 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0095 % / 1.2260 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9406
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 23 | | 0.855925 |
|
|||
|
| 1 1 | 2 2 | 24 | | -0.334173 |
|
|||
|
| 1 1 | 3 2 | 25 | | -0.272705 |
|
|||
|
| 1 1 | 4 2 | 26 | | -0.202932 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.037180 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.040531 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.043327 |
|
|||
|
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.051767 |
|
|||
|
| 1 1 1 1 | 12 1 2 2 | 34 23 | (-) 584 | 0.023093 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9838
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198761
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022231
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.0292 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4751 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0035 % / 1.5214 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.0361
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 23 | | 0.230497 |
|
|||
|
| 1 1 | 2 2 | 24 | | 0.808851 |
|
|||
|
| 1 1 | 3 2 | 25 | | -0.413183 |
|
|||
|
| 1 1 | 6 2 | 28 | | -0.256208 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.057321 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.026578 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.034940 |
|
|||
|
| 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.037150 |
|
|||
|
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | -0.045359 |
|
|||
|
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | 0.025497 |
|
|||
|
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.025546 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9766
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198469
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024697
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.132393
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.132390 3.602514
|
|||
|
|
|||
|
Converged root to diff. 0.000003 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -7.888678486786503
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.6025 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7644 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0095 % / 1.2260 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9406
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 23 | | 0.855925 |
|
|||
|
| 1 1 | 2 2 | 24 | | -0.334173 |
|
|||
|
| 1 1 | 3 2 | 25 | | -0.272705 |
|
|||
|
| 1 1 | 4 2 | 26 | | -0.202932 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.037180 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.040531 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.043327 |
|
|||
|
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.051767 |
|
|||
|
| 1 1 1 1 | 12 1 2 2 | 34 23 | (-) 584 | 0.023093 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9838
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198761
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022231
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1166
|
|||
|
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= 0.345328
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1818831068 4.9492911008
|
|||
|
2 0.2695261863 7.3341806112
|
|||
|
3 0.3452867598 9.3957306843
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -7.839185325775930
|
|||
|
@@ 2 2 -7.751542246247259
|
|||
|
@@ 2 3 -7.675781672759471
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.9493 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.0611 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.9389 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1917
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 12 | | 0.787728 |
|
|||
|
| 2 1 | 2 2 | 13 | | -0.509276 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.090296 |
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.107241 |
|
|||
|
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.096596 |
|
|||
|
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.099183 |
|
|||
|
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.104265 |
|
|||
|
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.064625 |
|
|||
|
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.069856 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.071740 |
|
|||
|
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.070176 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9740
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190852
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059796
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.3342 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.7506 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.2494 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3350
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 12 | | 0.537294 |
|
|||
|
| 2 1 | 2 2 | 13 | | 0.764105 |
|
|||
|
| 2 1 | 4 2 | 15 | | 0.196770 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.075626 |
|
|||
|
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.074495 |
|
|||
|
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.067436 |
|
|||
|
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.085458 |
|
|||
|
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.096716 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.096484 |
|
|||
|
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.089894 |
|
|||
|
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.102530 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9857
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191573
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057444
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.3957 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.4394 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.5606 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2683
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 3 2 | 14 | | 0.939093 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.092040 |
|
|||
|
| 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.126447 |
|
|||
|
| 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.104202 |
|
|||
|
| 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.133872 |
|
|||
|
| 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.120416 |
|
|||
|
| 2 1 1 1 | 1 6 2 2 | 12 28 | 606 | 0.065381 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9767
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191248
|
|||
|
|
|||
|
Printed all double excitations greater than 0.058517
|
|||
|
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= 0.345287
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.181883 4.949291
|
|||
|
2 0.269526 7.334181
|
|||
|
3 0.345287 9.395731
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -7.675781672000635
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.9493 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.0611 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.9389 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1917
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 12 | | 0.787728 |
|
|||
|
| 2 1 | 2 2 | 13 | | -0.509276 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.090296 |
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.107241 |
|
|||
|
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.096596 |
|
|||
|
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.099183 |
|
|||
|
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.104265 |
|
|||
|
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.064625 |
|
|||
|
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.069856 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.071740 |
|
|||
|
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.070176 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9740
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190852
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059796
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.3342 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.7506 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.2494 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3350
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 12 | | 0.537294 |
|
|||
|
| 2 1 | 2 2 | 13 | | 0.764105 |
|
|||
|
| 2 1 | 4 2 | 15 | | 0.196770 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.075626 |
|
|||
|
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.074495 |
|
|||
|
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.067436 |
|
|||
|
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.085458 |
|
|||
|
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.096716 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.096484 |
|
|||
|
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.089894 |
|
|||
|
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.102530 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9857
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191573
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057444
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.3957 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.4394 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.5606 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2683
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 3 2 | 14 | | 0.939093 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.092040 |
|
|||
|
| 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.126447 |
|
|||
|
| 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.104202 |
|
|||
|
| 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.133872 |
|
|||
|
| 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.120416 |
|
|||
|
| 2 1 1 1 | 1 6 2 2 | 12 28 | 606 | 0.065381 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9767
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191248
|
|||
|
|
|||
|
Printed all double excitations greater than 0.058517
|
|||
|
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= 0.269526
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.181886 4.949366
|
|||
|
2 0.269528 7.334235
|
|||
|
|
|||
|
Converged root to diff. -0.000002 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -7.751540239057277
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.9494 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.0611 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.9389 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1917
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 12 | | 0.787736 |
|
|||
|
| 2 1 | 2 2 | 13 | | -0.509264 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.090297 |
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.107242 |
|
|||
|
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.096597 |
|
|||
|
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.099184 |
|
|||
|
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.104266 |
|
|||
|
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.064624 |
|
|||
|
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.069854 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.071739 |
|
|||
|
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.070175 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9740
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190852
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059796
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.3342 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.7506 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.2494 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3350
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 12 | | 0.537282 |
|
|||
|
| 2 1 | 2 2 | 13 | | 0.764113 |
|
|||
|
| 2 1 | 4 2 | 15 | | 0.196771 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.075624 |
|
|||
|
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.074493 |
|
|||
|
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.067434 |
|
|||
|
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.085459 |
|
|||
|
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.096717 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.096485 |
|
|||
|
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.089895 |
|
|||
|
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.102531 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9857
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191573
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057444
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.181886
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.181889 4.949459
|
|||
|
|
|||
|
Converged root to diff. -0.000003 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -7.839179143134637
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.9495 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.0651 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.9349 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1925
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 12 | | 0.787755 |
|
|||
|
| 2 1 | 2 2 | 13 | | -0.509273 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.090256 |
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.107210 |
|
|||
|
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.096575 |
|
|||
|
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.099167 |
|
|||
|
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.104256 |
|
|||
|
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.064592 |
|
|||
|
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.069830 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.071719 |
|
|||
|
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.070163 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9740
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190856
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059783
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2310
|
|||
|
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= 0.327389
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1650119011 4.4902022392
|
|||
|
2 0.2618280523 7.1247037293
|
|||
|
3 0.3273693916 8.9081742939
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -7.856056531521972
|
|||
|
@@ 2 2 -7.759240380245567
|
|||
|
@@ 2 3 -7.693699040972205
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.4902 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4251 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0071 % / 1.5678 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.9054
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 12 | | 0.731226 |
|
|||
|
| 2 1 | 2 2 | 13 | | -0.587822 |
|
|||
|
| 2 1 | 3 2 | 14 | | 0.264811 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.035555 |
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.044363 |
|
|||
|
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.038158 |
|
|||
|
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.042066 |
|
|||
|
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.044158 |
|
|||
|
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025384 |
|
|||
|
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031065 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.028122 |
|
|||
|
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.028078 |
|
|||
|
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.032323 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9813
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198419
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025099
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.1247 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0097 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0054 % / 1.9849 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.0173
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 12 | | 0.656869 |
|
|||
|
| 2 1 | 2 2 | 13 | | 0.674903 |
|
|||
|
| 2 1 | 3 2 | 14 | | -0.200982 |
|
|||
|
| 2 1 | 4 2 | 15 | | 0.215058 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036424 |
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.045939 |
|
|||
|
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.039071 |
|
|||
|
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.046110 |
|
|||
|
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.045234 |
|
|||
|
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.034068 |
|
|||
|
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.042027 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.034646 |
|
|||
|
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.037341 |
|
|||
|
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.038757 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9949
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198000
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028216
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.9082 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1387 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0056 % / 1.8557 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.2613
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 2 2 | 13 | | 0.324653 |
|
|||
|
| 2 1 | 3 2 | 14 | | 0.922205 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.049544 |
|
|||
|
| 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.054891 |
|
|||
|
| 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.046674 |
|
|||
|
| 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.046984 |
|
|||
|
| 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.052369 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9841
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198130
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027286
|
|||
|
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= 0.327369
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.165012 4.490202
|
|||
|
2 0.261828 7.124704
|
|||
|
3 0.327369 8.908174
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -7.693699041547934
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.4902 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4251 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0071 % / 1.5678 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.9054
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 12 | | 0.731226 |
|
|||
|
| 2 1 | 2 2 | 13 | | -0.587822 |
|
|||
|
| 2 1 | 3 2 | 14 | | 0.264811 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.035555 |
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.044363 |
|
|||
|
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.038158 |
|
|||
|
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.042066 |
|
|||
|
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.044158 |
|
|||
|
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025384 |
|
|||
|
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031065 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.028122 |
|
|||
|
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.028078 |
|
|||
|
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.032323 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9813
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198419
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025099
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.1247 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0097 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0054 % / 1.9849 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.0173
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 12 | | 0.656869 |
|
|||
|
| 2 1 | 2 2 | 13 | | 0.674903 |
|
|||
|
| 2 1 | 3 2 | 14 | | -0.200982 |
|
|||
|
| 2 1 | 4 2 | 15 | | 0.215058 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036424 |
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.045939 |
|
|||
|
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.039071 |
|
|||
|
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.046110 |
|
|||
|
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.045234 |
|
|||
|
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.034068 |
|
|||
|
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.042027 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.034646 |
|
|||
|
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.037341 |
|
|||
|
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.038757 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9949
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198000
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028216
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.9082 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1387 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0056 % / 1.8557 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.2613
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 2 2 | 13 | | 0.324653 |
|
|||
|
| 2 1 | 3 2 | 14 | | 0.922205 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.049544 |
|
|||
|
| 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.054891 |
|
|||
|
| 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.046674 |
|
|||
|
| 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.046984 |
|
|||
|
| 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.052369 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9841
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198130
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027286
|
|||
|
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= 0.261828
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.165011 4.490168
|
|||
|
2 0.261826 7.124658
|
|||
|
|
|||
|
Converged root to diff. 0.000002 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -7.759242048922747
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.4902 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4251 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0071 % / 1.5678 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.9054
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 12 | | 0.731231 |
|
|||
|
| 2 1 | 2 2 | 13 | | -0.587818 |
|
|||
|
| 2 1 | 3 2 | 14 | | 0.264809 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.035555 |
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.044363 |
|
|||
|
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.038158 |
|
|||
|
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.042066 |
|
|||
|
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.044159 |
|
|||
|
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025384 |
|
|||
|
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031065 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.028121 |
|
|||
|
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.028077 |
|
|||
|
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.032323 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9813
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198419
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025099
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.1247 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0097 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0054 % / 1.9849 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.0173
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 12 | | 0.656864 |
|
|||
|
| 2 1 | 2 2 | 13 | | 0.674907 |
|
|||
|
| 2 1 | 3 2 | 14 | | -0.200983 |
|
|||
|
| 2 1 | 4 2 | 15 | | 0.215059 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036424 |
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.045939 |
|
|||
|
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.039071 |
|
|||
|
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.046110 |
|
|||
|
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.045234 |
|
|||
|
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.034068 |
|
|||
|
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.042028 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.034646 |
|
|||
|
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.037341 |
|
|||
|
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.038757 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9949
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198000
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028216
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.165011
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.165009 4.490120
|
|||
|
|
|||
|
Converged root to diff. 0.000002 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -7.856059554754451
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.4901 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4251 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0071 % / 1.5678 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.9054
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 12 | | 0.731231 |
|
|||
|
| 2 1 | 2 2 | 13 | | -0.587818 |
|
|||
|
| 2 1 | 3 2 | 14 | | 0.264809 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.035555 |
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.044363 |
|
|||
|
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.038158 |
|
|||
|
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.042066 |
|
|||
|
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.044159 |
|
|||
|
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025384 |
|
|||
|
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031065 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.028121 |
|
|||
|
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.028077 |
|
|||
|
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.032323 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9813
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198419
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025099
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1166
|
|||
|
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= 0.345328
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1818831068 4.9492911008
|
|||
|
2 0.2695261863 7.3341806112
|
|||
|
3 0.3452867598 9.3957306843
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -7.839185325775930
|
|||
|
@@ 3 2 -7.751542246247257
|
|||
|
@@ 3 3 -7.675781672759472
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.9493 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.0611 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.9389 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1917
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 12 | | 0.787728 |
|
|||
|
| 3 1 | 2 2 | 13 | | -0.509276 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.090296 |
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.107241 |
|
|||
|
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.096596 |
|
|||
|
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.099183 |
|
|||
|
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.104265 |
|
|||
|
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.064625 |
|
|||
|
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.069856 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.071740 |
|
|||
|
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.070176 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9740
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190852
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059796
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.3342 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.7506 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.2494 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3350
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 12 | | 0.537294 |
|
|||
|
| 3 1 | 2 2 | 13 | | 0.764105 |
|
|||
|
| 3 1 | 4 2 | 15 | | 0.196770 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.075626 |
|
|||
|
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.074495 |
|
|||
|
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.067436 |
|
|||
|
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.085458 |
|
|||
|
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.096716 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.096484 |
|
|||
|
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.089894 |
|
|||
|
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.102530 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9857
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191573
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057444
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.3957 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.4394 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.5606 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2683
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 3 2 | 14 | | 0.939093 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.092040 |
|
|||
|
| 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.126447 |
|
|||
|
| 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.104202 |
|
|||
|
| 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.133872 |
|
|||
|
| 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.120416 |
|
|||
|
| 3 1 1 1 | 1 6 2 2 | 12 28 | 606 | 0.065381 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9767
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191248
|
|||
|
|
|||
|
Printed all double excitations greater than 0.058517
|
|||
|
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= 0.345287
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.181883 4.949291
|
|||
|
2 0.269526 7.334181
|
|||
|
3 0.345287 9.395731
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -7.675781672000636
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.9493 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.0611 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.9389 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1917
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 12 | | 0.787728 |
|
|||
|
| 3 1 | 2 2 | 13 | | -0.509276 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.090296 |
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.107241 |
|
|||
|
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.096596 |
|
|||
|
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.099183 |
|
|||
|
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.104265 |
|
|||
|
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.064625 |
|
|||
|
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.069856 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.071740 |
|
|||
|
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.070176 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9740
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190852
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059796
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.3342 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.7506 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.2494 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3350
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 12 | | 0.537294 |
|
|||
|
| 3 1 | 2 2 | 13 | | 0.764105 |
|
|||
|
| 3 1 | 4 2 | 15 | | 0.196770 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.075626 |
|
|||
|
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.074495 |
|
|||
|
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.067436 |
|
|||
|
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.085458 |
|
|||
|
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.096716 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.096484 |
|
|||
|
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.089894 |
|
|||
|
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.102530 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9857
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191573
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057444
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.3957 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.4394 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.5606 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2683
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 3 2 | 14 | | 0.939093 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.092040 |
|
|||
|
| 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.126447 |
|
|||
|
| 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.104202 |
|
|||
|
| 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.133872 |
|
|||
|
| 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.120416 |
|
|||
|
| 3 1 1 1 | 1 6 2 2 | 12 28 | 606 | 0.065381 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9767
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191248
|
|||
|
|
|||
|
Printed all double excitations greater than 0.058517
|
|||
|
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= 0.269526
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.181886 4.949366
|
|||
|
2 0.269528 7.334235
|
|||
|
|
|||
|
Converged root to diff. -0.000002 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -7.751540239057275
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.9494 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.0611 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.9389 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1917
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 12 | | 0.787736 |
|
|||
|
| 3 1 | 2 2 | 13 | | -0.509264 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.090297 |
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.107242 |
|
|||
|
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.096597 |
|
|||
|
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.099184 |
|
|||
|
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.104266 |
|
|||
|
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.064624 |
|
|||
|
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.069854 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.071739 |
|
|||
|
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.070175 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9740
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190852
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059796
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.3342 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.7506 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.2494 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3350
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 12 | | 0.537282 |
|
|||
|
| 3 1 | 2 2 | 13 | | 0.764113 |
|
|||
|
| 3 1 | 4 2 | 15 | | 0.196771 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.075624 |
|
|||
|
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.074493 |
|
|||
|
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.067434 |
|
|||
|
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.085459 |
|
|||
|
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.096717 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.096485 |
|
|||
|
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.089895 |
|
|||
|
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.102531 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9857
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191573
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057444
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.181886
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.181889 4.949459
|
|||
|
|
|||
|
Converged root to diff. -0.000003 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -7.839179143134636
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.9495 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.0651 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.9349 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1925
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 12 | | 0.787755 |
|
|||
|
| 3 1 | 2 2 | 13 | | -0.509273 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.090256 |
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.107210 |
|
|||
|
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.096575 |
|
|||
|
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.099167 |
|
|||
|
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.104256 |
|
|||
|
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.064592 |
|
|||
|
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.069830 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.071719 |
|
|||
|
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.070163 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9740
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190856
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059783
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2310
|
|||
|
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= 0.327389
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1650119011 4.4902022392
|
|||
|
2 0.2618280523 7.1247037293
|
|||
|
3 0.3273693916 8.9081742939
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -7.856056531521970
|
|||
|
@@ 3 2 -7.759240380245566
|
|||
|
@@ 3 3 -7.693699040972206
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.4902 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4251 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0071 % / 1.5678 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.9054
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 12 | | 0.731226 |
|
|||
|
| 3 1 | 2 2 | 13 | | -0.587822 |
|
|||
|
| 3 1 | 3 2 | 14 | | 0.264811 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.035555 |
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.044363 |
|
|||
|
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.038158 |
|
|||
|
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.042066 |
|
|||
|
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.044158 |
|
|||
|
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025384 |
|
|||
|
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031065 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.028122 |
|
|||
|
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.028078 |
|
|||
|
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.032323 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9813
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198419
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025099
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.1247 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0097 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0054 % / 1.9849 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.0173
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 12 | | 0.656869 |
|
|||
|
| 3 1 | 2 2 | 13 | | 0.674903 |
|
|||
|
| 3 1 | 3 2 | 14 | | -0.200982 |
|
|||
|
| 3 1 | 4 2 | 15 | | 0.215058 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036424 |
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.045939 |
|
|||
|
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.039071 |
|
|||
|
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.046110 |
|
|||
|
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.045234 |
|
|||
|
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.034068 |
|
|||
|
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.042027 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.034646 |
|
|||
|
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.037341 |
|
|||
|
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.038757 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9949
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198000
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028216
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.9082 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1387 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0056 % / 1.8557 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.2613
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 2 2 | 13 | | 0.324653 |
|
|||
|
| 3 1 | 3 2 | 14 | | 0.922205 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.049544 |
|
|||
|
| 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.054891 |
|
|||
|
| 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.046674 |
|
|||
|
| 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.046984 |
|
|||
|
| 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.052369 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9841
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198130
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027286
|
|||
|
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= 0.327369
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.165012 4.490202
|
|||
|
2 0.261828 7.124704
|
|||
|
3 0.327369 8.908174
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -7.693699041547934
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.4902 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4251 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0071 % / 1.5678 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.9054
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 12 | | 0.731226 |
|
|||
|
| 3 1 | 2 2 | 13 | | -0.587822 |
|
|||
|
| 3 1 | 3 2 | 14 | | 0.264811 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.035555 |
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.044363 |
|
|||
|
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.038158 |
|
|||
|
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.042066 |
|
|||
|
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.044158 |
|
|||
|
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025384 |
|
|||
|
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031065 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.028122 |
|
|||
|
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.028078 |
|
|||
|
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.032323 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9813
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198419
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025099
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.1247 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0097 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0054 % / 1.9849 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.0173
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 12 | | 0.656869 |
|
|||
|
| 3 1 | 2 2 | 13 | | 0.674903 |
|
|||
|
| 3 1 | 3 2 | 14 | | -0.200982 |
|
|||
|
| 3 1 | 4 2 | 15 | | 0.215058 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036424 |
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.045939 |
|
|||
|
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.039071 |
|
|||
|
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.046110 |
|
|||
|
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.045234 |
|
|||
|
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.034068 |
|
|||
|
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.042027 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.034646 |
|
|||
|
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.037341 |
|
|||
|
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.038757 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9949
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198000
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028216
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.9082 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1387 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0056 % / 1.8557 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.2613
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 2 2 | 13 | | 0.324653 |
|
|||
|
| 3 1 | 3 2 | 14 | | 0.922205 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.049544 |
|
|||
|
| 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.054891 |
|
|||
|
| 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.046674 |
|
|||
|
| 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.046984 |
|
|||
|
| 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.052369 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9841
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198130
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027286
|
|||
|
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= 0.261828
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.165011 4.490168
|
|||
|
2 0.261826 7.124658
|
|||
|
|
|||
|
Converged root to diff. 0.000002 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -7.759242048922745
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.4902 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4251 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0071 % / 1.5678 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.9054
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 12 | | 0.731231 |
|
|||
|
| 3 1 | 2 2 | 13 | | -0.587818 |
|
|||
|
| 3 1 | 3 2 | 14 | | 0.264809 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.035555 |
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.044363 |
|
|||
|
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.038158 |
|
|||
|
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.042066 |
|
|||
|
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.044159 |
|
|||
|
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025384 |
|
|||
|
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031065 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.028121 |
|
|||
|
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.028077 |
|
|||
|
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.032323 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9813
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198419
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025099
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.1247 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0097 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0054 % / 1.9849 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.0173
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 12 | | 0.656864 |
|
|||
|
| 3 1 | 2 2 | 13 | | 0.674907 |
|
|||
|
| 3 1 | 3 2 | 14 | | -0.200983 |
|
|||
|
| 3 1 | 4 2 | 15 | | 0.215059 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036424 |
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.045939 |
|
|||
|
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.039071 |
|
|||
|
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.046110 |
|
|||
|
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.045234 |
|
|||
|
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.034068 |
|
|||
|
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.042028 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.034646 |
|
|||
|
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.037341 |
|
|||
|
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.038757 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9949
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198000
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028216
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.165011
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.165009 4.490120
|
|||
|
|
|||
|
Converged root to diff. 0.000002 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -7.856059554754450
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.4901 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4251 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0071 % / 1.5678 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.9054
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 12 | | 0.731231 |
|
|||
|
| 3 1 | 2 2 | 13 | | -0.587818 |
|
|||
|
| 3 1 | 3 2 | 14 | | 0.264809 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.035555 |
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.044363 |
|
|||
|
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.038158 |
|
|||
|
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.042066 |
|
|||
|
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.044159 |
|
|||
|
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025384 |
|
|||
|
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031065 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.028121 |
|
|||
|
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.028077 |
|
|||
|
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.032323 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9813
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198419
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025099
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 844
|
|||
|
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= 0.717019
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3415565622 9.2942268427
|
|||
|
2 0.5889508365 16.0261674915
|
|||
|
3 0.7125095813 19.3883719703
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -7.679511870416917
|
|||
|
@@ 4 2 -7.432117596134667
|
|||
|
@@ 4 3 -7.308558851279791
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.2942 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.2484 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.7516 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2290
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 5 | | 0.951489 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.102608 |
|
|||
|
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.124294 |
|
|||
|
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.111623 |
|
|||
|
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.116521 |
|
|||
|
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | -0.122315 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9861
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191048
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059166
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.0262 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 2.1072 %
|
|||
|
|
|||
|
Double Excitation Contribution : 97.8928 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1467
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 5 | | -0.045424 |
|
|||
|
| 4 1 | 2 2 | 6 | | -0.029547 |
|
|||
|
| 4 1 | 3 2 | 7 | | -0.134544 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.336700 |
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.370582 |
|
|||
|
| 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.250263 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.370582 |
|
|||
|
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.353983 |
|
|||
|
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | 0.249882 |
|
|||
|
| 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.250263 |
|
|||
|
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | 0.249882 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.8857
|
|||
|
|
|||
|
Printed all single excitations greater than 0.029033
|
|||
|
|
|||
|
Printed all double excitations greater than 0.197882
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.3884 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 6.2518 %
|
|||
|
|
|||
|
Double Excitation Contribution : 93.7482 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2582
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 2 2 | 6 | | 0.093794 |
|
|||
|
| 4 1 | 3 2 | 7 | | 0.228604 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.496107 |
|
|||
|
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.460713 |
|
|||
|
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.254313 |
|
|||
|
| 3 2 1 1 | 4 2 2 2 | 15 13 | 279 | 0.193814 |
|
|||
|
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.254310 |
|
|||
|
| 3 2 1 1 | 2 4 2 2 | 13 15 | 321 | 0.193814 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.8508
|
|||
|
|
|||
|
Printed all single excitations greater than 0.050007
|
|||
|
|
|||
|
Printed all double excitations greater than 0.193647
|
|||
|
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= 0.712510
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.341557 9.294230
|
|||
|
2 0.588956 16.026313
|
|||
|
3 0.712515 19.388511
|
|||
|
|
|||
|
Converged root to diff. -0.000005 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -7.308553734348651
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.2942 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.2484 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.7516 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2290
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 5 | | 0.951489 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.102608 |
|
|||
|
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.124294 |
|
|||
|
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.111623 |
|
|||
|
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.116521 |
|
|||
|
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | -0.122315 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9861
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191048
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059166
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.0263 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 2.1073 %
|
|||
|
|
|||
|
Double Excitation Contribution : 97.8927 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1467
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 5 | | -0.045424 |
|
|||
|
| 4 1 | 2 2 | 6 | | -0.029547 |
|
|||
|
| 4 1 | 3 2 | 7 | | -0.134545 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.336698 |
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.370581 |
|
|||
|
| 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.250262 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.370581 |
|
|||
|
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.353985 |
|
|||
|
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | 0.249883 |
|
|||
|
| 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.250262 |
|
|||
|
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | 0.249883 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.8857
|
|||
|
|
|||
|
Printed all single excitations greater than 0.029033
|
|||
|
|
|||
|
Printed all double excitations greater than 0.197882
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.3885 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 6.2518 %
|
|||
|
|
|||
|
Double Excitation Contribution : 93.7482 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2582
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 2 2 | 6 | | 0.093794 |
|
|||
|
| 4 1 | 3 2 | 7 | | 0.228603 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.496108 |
|
|||
|
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.460711 |
|
|||
|
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.254312 |
|
|||
|
| 3 2 1 1 | 4 2 2 2 | 15 13 | 279 | 0.193814 |
|
|||
|
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.254309 |
|
|||
|
| 3 2 1 1 | 2 4 2 2 | 13 15 | 321 | 0.193814 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.8508
|
|||
|
|
|||
|
Printed all single excitations greater than 0.050007
|
|||
|
|
|||
|
Printed all double excitations greater than 0.193647
|
|||
|
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= 0.588956
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.341560 9.294319
|
|||
|
2 0.589098 16.030162
|
|||
|
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= 0.589098
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.341560 9.294319
|
|||
|
2 0.589097 16.030158
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -7.431970960717821
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.2943 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.2486 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.7514 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2290
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 5 | | 0.951490 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.102611 |
|
|||
|
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.124296 |
|
|||
|
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.111625 |
|
|||
|
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.116522 |
|
|||
|
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | -0.122316 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9861
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191048
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059166
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.0302 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 2.1082 %
|
|||
|
|
|||
|
Double Excitation Contribution : 97.8918 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1468
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 5 | | -0.045406 |
|
|||
|
| 4 1 | 2 2 | 6 | | -0.029569 |
|
|||
|
| 4 1 | 3 2 | 7 | | -0.134580 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.336672 |
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.370557 |
|
|||
|
| 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.250292 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.370557 |
|
|||
|
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.353968 |
|
|||
|
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | 0.249898 |
|
|||
|
| 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.250292 |
|
|||
|
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | 0.249898 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.8857
|
|||
|
|
|||
|
Printed all single excitations greater than 0.029039
|
|||
|
|
|||
|
Printed all double excitations greater than 0.197881
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.341560
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.341567 9.294506
|
|||
|
|
|||
|
Converged root to diff. -0.000007 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -7.679501600353398
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.2945 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.2566 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.7434 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2307
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 5 | | 0.951533 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.102523 |
|
|||
|
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.124217 |
|
|||
|
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.111565 |
|
|||
|
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.116477 |
|
|||
|
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | -0.122289 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9861
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191057
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059139
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1680
|
|||
|
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= 0.701648
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3414340146 9.2908921546
|
|||
|
2 0.5807203693 15.8022050873
|
|||
|
3 0.6968001008 18.9608952592
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -7.679634417952041
|
|||
|
@@ 4 2 -7.440348063298298
|
|||
|
@@ 4 3 -7.324268331832424
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.2909 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9378 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0051 % / 2.0571 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8914
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 5 | | 0.985278 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.052102 |
|
|||
|
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.063394 |
|
|||
|
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.056038 |
|
|||
|
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.059640 |
|
|||
|
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | 0.063185 |
|
|||
|
| 4 1 1 1 | 2 5 1 2 | 2 27 | (-) 694 | -0.030059 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9945
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197927
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028721
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.8022 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0110 % / 99.9890 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | -0.338367 |
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.375796 |
|
|||
|
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.260077 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.375796 |
|
|||
|
| 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.370075 |
|
|||
|
| 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | 0.265946 |
|
|||
|
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.260077 |
|
|||
|
| 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | 0.265946 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9003
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.001000
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.9609 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.7599 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0064 % / 99.2337 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0875
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 5 | | -0.018541 |
|
|||
|
| 4 1 | 2 2 | 6 | | 0.062738 |
|
|||
|
| 4 1 | 3 2 | 7 | | 0.057588 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.514806 |
|
|||
|
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | 0.322520 |
|
|||
|
| 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | -0.286977 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.514806 |
|
|||
|
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.322520 |
|
|||
|
| 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.286977 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9541
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.017435
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199239
|
|||
|
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= 0.696800
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.341434 9.290887
|
|||
|
2 0.580726 15.802366
|
|||
|
3 0.696806 18.961054
|
|||
|
|
|||
|
Converged root to diff. -0.000006 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -7.324262491744191
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.2909 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9378 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0051 % / 2.0571 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8914
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 5 | | 0.985278 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.052102 |
|
|||
|
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.063394 |
|
|||
|
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.056038 |
|
|||
|
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.059640 |
|
|||
|
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | 0.063185 |
|
|||
|
| 4 1 1 1 | 2 5 1 2 | 2 27 | (-) 694 | -0.030059 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9945
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197927
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028721
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.8024 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0110 % / 99.9890 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | -0.338367 |
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.375796 |
|
|||
|
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.260077 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.375796 |
|
|||
|
| 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.370075 |
|
|||
|
| 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | 0.265946 |
|
|||
|
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.260077 |
|
|||
|
| 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | 0.265946 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9003
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.001000
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.9611 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.7599 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0064 % / 99.2337 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0875
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 5 | | -0.018541 |
|
|||
|
| 4 1 | 2 2 | 6 | | 0.062738 |
|
|||
|
| 4 1 | 3 2 | 7 | | 0.057588 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.514806 |
|
|||
|
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | 0.322520 |
|
|||
|
| 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | -0.286977 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.514806 |
|
|||
|
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.322520 |
|
|||
|
| 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.286977 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9541
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.017435
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199239
|
|||
|
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= 0.580726
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.341430 9.290778
|
|||
|
2 0.580863 15.806087
|
|||
|
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= 0.580863
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.341430 9.290778
|
|||
|
2 0.580863 15.806083
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -7.440205546792928
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.2908 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9378 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0051 % / 2.0571 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8914
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 5 | | 0.985278 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.052102 |
|
|||
|
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.063394 |
|
|||
|
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.056038 |
|
|||
|
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.059640 |
|
|||
|
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | 0.063185 |
|
|||
|
| 4 1 1 1 | 2 5 1 2 | 2 27 | (-) 694 | -0.030059 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9945
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197927
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028721
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.8061 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0111 % / 99.9889 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | -0.338348 |
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.375774 |
|
|||
|
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.260110 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.375774 |
|
|||
|
| 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.370055 |
|
|||
|
| 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | 0.265962 |
|
|||
|
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.260110 |
|
|||
|
| 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | 0.265962 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9003
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.001000
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.341430
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.341436 9.290935
|
|||
|
|
|||
|
Converged root to diff. -0.000006 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -7.679632860147504
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.2909 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9397 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0051 % / 2.0553 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8946
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 5 | | 0.985288 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.052054 |
|
|||
|
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.063350 |
|
|||
|
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.056007 |
|
|||
|
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.059618 |
|
|||
|
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | 0.063173 |
|
|||
|
| 4 1 1 1 | 2 5 1 2 | 2 27 | (-) 694 | -0.030061 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9945
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197929
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028708
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -7.9659435002
|
|||
|
Total MP2 energy: -8.0103197148
|
|||
|
Total CC2 energy: -8.0104330063
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.1531696 | 4.16796 | 33616.842 | 96.26 |
|
|||
|
| ^1A1 | 2 | 0.2486871 | 6.76712 | 54580.517 | 96.37 |
|
|||
|
| ^1A1 | 3 | 0.2701221 | 7.35040 | 59284.939 | 95.94 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.1352733 | 3.68097 | 29689.056 | 99.49 |
|
|||
|
| ^3A1 | 2 | 0.2247720 | 6.11636 | 49331.753 | 99.32 |
|
|||
|
| ^3A1 | 3 | 0.2690246 | 7.32053 | 59044.077 | 98.98 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.1899374 | 5.16846 | 41686.431 | 95.59 |
|
|||
|
| ^1B1 | 2 | 0.2756106 | 7.49975 | 60489.536 | 95.73 |
|
|||
|
| ^1B1 | 3 | 0.3541845 | 9.63785 | 77734.506 | 96.21 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.1699316 | 4.62407 | 37295.674 | 99.45 |
|
|||
|
| ^3B1 | 2 | 0.2665714 | 7.25378 | 58505.654 | 99.01 |
|
|||
|
| ^3B1 | 3 | 0.3335046 | 9.07512 | 73195.794 | 99.26 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.1899374 | 5.16846 | 41686.431 | 95.59 |
|
|||
|
| ^1B2 | 2 | 0.2756106 | 7.49975 | 60489.536 | 95.73 |
|
|||
|
| ^1B2 | 3 | 0.3541845 | 9.63785 | 77734.506 | 96.21 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.1699316 | 4.62407 | 37295.674 | 99.45 |
|
|||
|
| ^3B2 | 2 | 0.2665714 | 7.25378 | 58505.654 | 99.01 |
|
|||
|
| ^3B2 | 3 | 0.3335046 | 9.07512 | 73195.794 | 99.26 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.3490619 | 9.49846 | 76610.225 | 95.62 |
|
|||
|
| ^1A2 | 2 | 0.7067806 | 19.23248 | 155120.416 | 0.06 |
|
|||
|
| ^1A2 | 3 | 0.7864484 | 21.40035 | 172605.481 | 67.60 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.3495632 | 9.51210 | 76720.245 | 99.22 |
|
|||
|
| ^3A2 | 2 | 0.7065734 | 19.22684 | 155074.931 | 0.00 |
|
|||
|
| ^3A2 | 3 | 0.7888943 | 21.46691 | 173142.279 | 96.34 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -7.8572634009
|
|||
|
2 ^1A1 -7.7617458692
|
|||
|
3 ^1A1 -7.7403109471
|
|||
|
1 ^3A1 -7.8751597140
|
|||
|
2 ^3A1 -7.7856609987
|
|||
|
3 ^3A1 -7.7414083958
|
|||
|
1 ^1B1 -7.8204956490
|
|||
|
2 ^1B1 -7.7348223989
|
|||
|
3 ^1B1 -7.6562485323
|
|||
|
1 ^3B1 -7.8405014099
|
|||
|
2 ^3B1 -7.7438616301
|
|||
|
3 ^3B1 -7.6769284252
|
|||
|
1 ^1B2 -7.8204956490
|
|||
|
2 ^1B2 -7.7348223989
|
|||
|
3 ^1B2 -7.6562485323
|
|||
|
1 ^3B2 -7.8405014099
|
|||
|
2 ^3B2 -7.7438616301
|
|||
|
3 ^3B2 -7.6769284252
|
|||
|
1 ^1A2 -7.6613711356
|
|||
|
2 ^1A2 -7.3036523813
|
|||
|
3 ^1A2 -7.2239845623
|
|||
|
1 ^3A2 -7.6608698481
|
|||
|
2 ^3A2 -7.3038596228
|
|||
|
3 ^3A2 -7.2215387299
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -7.9659435002
|
|||
|
Total RSTAR energy: -8.0104330063
|
|||
|
Total CCSD energy: -8.0209612590
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.1451066 | 3.94855 | 31847.210 | 91.69 |
|
|||
|
| ^1A1 | 2 | 0.2412418 | 6.56452 | 52946.461 | 92.16 |
|
|||
|
| ^1A1 | 3 | 0.2648417 | 7.20671 | 58126.039 | 92.37 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.1323903 | 3.60252 | 29056.309 | 98.79 |
|
|||
|
| ^3A1 | 2 | 0.2215485 | 6.02864 | 48624.264 | 98.50 |
|
|||
|
| ^3A1 | 3 | 0.2636550 | 7.17442 | 57865.573 | 97.96 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.1820128 | 4.95282 | 39947.181 | 91.18 |
|
|||
|
| ^1B1 | 2 | 0.2696087 | 7.33643 | 59172.266 | 91.86 |
|
|||
|
| ^1B1 | 3 | 0.3453277 | 9.39685 | 75790.679 | 91.54 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.1650527 | 4.49131 | 36224.878 | 98.45 |
|
|||
|
| ^3B1 | 2 | 0.2618633 | 7.12566 | 57472.343 | 98.04 |
|
|||
|
| ^3B1 | 3 | 0.3273892 | 8.90871 | 71853.625 | 98.17 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.1820128 | 4.95282 | 39947.181 | 91.18 |
|
|||
|
| ^1B2 | 2 | 0.2696087 | 7.33643 | 59172.266 | 91.86 |
|
|||
|
| ^1B2 | 3 | 0.3453277 | 9.39685 | 75790.679 | 91.54 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.1650527 | 4.49131 | 36224.878 | 98.45 |
|
|||
|
| ^3B2 | 2 | 0.2618633 | 7.12566 | 57472.343 | 98.04 |
|
|||
|
| ^3B2 | 3 | 0.3273892 | 8.90871 | 71853.625 | 98.17 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.3416214 | 9.29599 | 74977.222 | 91.37 |
|
|||
|
| ^1A2 | 2 | 0.5937263 | 16.15612 | 130307.870 | 2.23 |
|
|||
|
| ^1A2 | 3 | 0.7170186 | 19.51107 | 157367.388 | 7.01 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.3414522 | 9.29139 | 74940.101 | 97.97 |
|
|||
|
| ^3A2 | 2 | 0.5856471 | 15.93627 | 128534.676 | 0.00 |
|
|||
|
| ^3A2 | 3 | 0.7016482 | 19.09282 | 153993.985 | 0.83 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -7.8758546931
|
|||
|
2 ^1A1 -7.7797194320
|
|||
|
3 ^1A1 -7.7561195340
|
|||
|
1 ^3A1 -7.8885709715
|
|||
|
2 ^3A1 -7.7994128085
|
|||
|
3 ^3A1 -7.7573063067
|
|||
|
1 ^1B1 -7.8389485064
|
|||
|
2 ^1B1 -7.7513525737
|
|||
|
3 ^1B1 -7.6756335123
|
|||
|
1 ^3B1 -7.8559085706
|
|||
|
2 ^3B1 -7.7590979919
|
|||
|
3 ^3B1 -7.6935720498
|
|||
|
1 ^1B2 -7.8389485064
|
|||
|
2 ^1B2 -7.7513525737
|
|||
|
3 ^1B2 -7.6756335123
|
|||
|
1 ^3B2 -7.8559085706
|
|||
|
2 ^3B2 -7.7590979919
|
|||
|
3 ^3B2 -7.6935720498
|
|||
|
1 ^1A2 -7.6793398940
|
|||
|
2 ^1A2 -7.4272349132
|
|||
|
3 ^1A2 -7.3039426748
|
|||
|
1 ^3A2 -7.6795090306
|
|||
|
2 ^3A2 -7.4353141791
|
|||
|
3 ^3A2 -7.3193130300
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -7.9659435002
|
|||
|
Total RSTAR energy: -8.0209612590
|
|||
|
Total CC3 energy: -8.0210684326
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.1448636 | 3.94194 | 31793.877 | 91.53 |
|
|||
|
| ^1A1 | 2 | 0.2412019 | 6.56344 | 52937.688 | 92.08 |
|
|||
|
| ^1A1 | 3 | 0.2647548 | 7.20434 | 58106.961 | 92.25 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.1323899 | 3.60251 | 29056.234 | 98.76 |
|
|||
|
| ^3A1 | 2 | 0.2215682 | 6.02918 | 48628.598 | 98.48 |
|
|||
|
| ^3A1 | 3 | 0.2635962 | 7.17282 | 57852.684 | 97.92 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.1818893 | 4.94946 | 39920.084 | 91.07 |
|
|||
|
| ^1B1 | 2 | 0.2695282 | 7.33424 | 59154.600 | 91.75 |
|
|||
|
| ^1B1 | 3 | 0.3452868 | 9.39573 | 75781.684 | 91.44 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.1650089 | 4.49012 | 36215.262 | 98.43 |
|
|||
|
| ^3B1 | 2 | 0.2618264 | 7.12466 | 57464.249 | 98.01 |
|
|||
|
| ^3B1 | 3 | 0.3273694 | 8.90817 | 71849.276 | 98.14 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.1818893 | 4.94946 | 39920.084 | 91.07 |
|
|||
|
| ^1B2 | 2 | 0.2695282 | 7.33424 | 59154.600 | 91.75 |
|
|||
|
| ^1B2 | 3 | 0.3452868 | 9.39573 | 75781.684 | 91.44 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.1650089 | 4.49012 | 36215.262 | 98.43 |
|
|||
|
| ^3B2 | 2 | 0.2618264 | 7.12466 | 57464.249 | 98.01 |
|
|||
|
| ^3B2 | 3 | 0.3273694 | 8.90817 | 71849.276 | 98.14 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.3415668 | 9.29451 | 74965.254 | 91.26 |
|
|||
|
| ^1A2 | 2 | 0.5890975 | 16.03016 | 129291.949 | 2.11 |
|
|||
|
| ^1A2 | 3 | 0.7125147 | 19.38851 | 156378.899 | 6.25 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.3414356 | 9.29093 | 74936.446 | 97.94 |
|
|||
|
| ^3A2 | 2 | 0.5808629 | 15.80608 | 127484.667 | 0.00 |
|
|||
|
| ^3A2 | 3 | 0.6968059 | 18.96105 | 152931.226 | 0.76 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -7.8762048679
|
|||
|
2 ^1A1 -7.7798665771
|
|||
|
3 ^1A1 -7.7563136363
|
|||
|
1 ^3A1 -7.8886784868
|
|||
|
2 ^3A1 -7.7995002346
|
|||
|
3 ^3A1 -7.7574722059
|
|||
|
1 ^1B1 -7.8391791431
|
|||
|
2 ^1B1 -7.7515402391
|
|||
|
3 ^1B1 -7.6757816720
|
|||
|
1 ^3B1 -7.8560595548
|
|||
|
2 ^3B1 -7.7592420489
|
|||
|
3 ^3B1 -7.6936990415
|
|||
|
1 ^1B2 -7.8391791431
|
|||
|
2 ^1B2 -7.7515402391
|
|||
|
3 ^1B2 -7.6757816720
|
|||
|
1 ^3B2 -7.8560595548
|
|||
|
2 ^3B2 -7.7592420489
|
|||
|
3 ^3B2 -7.6936990415
|
|||
|
1 ^1A2 -7.6795016004
|
|||
|
2 ^1A2 -7.4319709607
|
|||
|
3 ^1A2 -7.3085537343
|
|||
|
1 ^3A2 -7.6796328601
|
|||
|
2 ^3A2 -7.4402055468
|
|||
|
3 ^3A2 -7.3242624917
|
|||
|
|
|||
|
1 a.u. = 27.21138 eV.
|
|||
|
1 a.u. = 219474.62934 cm-1.
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* END OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
CPU and wall time for CC : 624.083 105.470
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 17:25:53 2019
|
|||
|
Host name : nazare066.cluster
|
|||
|
|
|||
|
|
|||
|
.-------------------------------------.
|
|||
|
| End of Coupled Cluster Section (CC) |
|
|||
|
`-------------------------------------'
|
|||
|
|
|||
|
Total CPU time used in DALTON: 10 minutes 25 seconds
|
|||
|
Total wall time used in DALTON: 1 minute 46 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 17:25:53 2019
|
|||
|
Host name : nazare066.cluster
|