8280 lines
337 KiB
Plaintext
8280 lines
337 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) : Thu Jan 16 08:16:57 2020
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Host name : nazare094.cluster
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* Work memory size : 1280000000 = 9.537 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/HCl/DZ
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
|
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Compilation information
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-----------------------
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Who compiled | blondel-a
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Host | jaws.cluster
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System | Linux-3.10.0-862.9.1.el7.x86_64
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CMake generator | Unix Makefiles
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Processor | x86_64
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64-bit integers | ON
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MPI | OFF
|
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Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/ifort
|
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Fortran compiler version | ifort (IFORT) 18.0.3 20180410
|
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C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
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|
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
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| ibraries_2018.3.222/linux/bin/intel64/icc
|
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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-pVDZ
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CO/Scan
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Dalton Run w/o symmetry
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AtomTypes=2 Charge=0 Cartesian
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Charge=1.0 Atoms=1
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H 0.0000000 0.0000000000 0.000
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Charge=17.0 Atoms=1
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Cl 0.00000000 0.0000000000 2.200
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*******************************************************************
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*********** Output from DALTON general input processing ***********
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*******************************************************************
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--------------------------------------------------------------------------------
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Overall default print level: 0
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Print level for DALTON.STAT: 1
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HERMIT 1- and 2-electron integral sections will be executed
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"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
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--------------------------------------------------------------------------------
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****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: CO/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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Atomic type no. 1
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--------------------
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Nuclear charge: 1.00000
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Number of symmetry independent centers: 1
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 1 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
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Atomic type no. 2
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--------------------
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Nuclear charge: 17.00000
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Number of symmetry independent centers: 1
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 17 :
|
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
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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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|
17 : 0.00000000 0.00000000 0.06162923 Isotope 1
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1 : 0.00000000 0.00000000 -2.13837077 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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|
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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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|
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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
|
|||
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A2 | A2 B2 B1 A1
|
|||
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|
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|
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Isotopic Masses
|
|||
|
---------------
|
|||
|
|
|||
|
H 1.007825
|
|||
|
Cl 34.968853
|
|||
|
|
|||
|
Total mass: 35.976678 amu
|
|||
|
Natural abundance: 75.759 %
|
|||
|
|
|||
|
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
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|
|||
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|
|||
|
Atoms and basis sets
|
|||
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--------------------
|
|||
|
|
|||
|
Number of atom types : 2
|
|||
|
Total number of atoms: 2
|
|||
|
|
|||
|
Basis set used is "cc-pVDZ" from the basis set library.
|
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|
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|
label atoms charge prim cont basis
|
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----------------------------------------------------------------------
|
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|
H 1 1.0000 7 5 [4s1p|2s1p]
|
|||
|
Cl 1 17.0000 42 19 [12s8p1d|4s3p1d]
|
|||
|
----------------------------------------------------------------------
|
|||
|
total: 2 18.0000 49 24
|
|||
|
----------------------------------------------------------------------
|
|||
|
Cartesian basis used.
|
|||
|
(Note that d, f, ... atomic GTOs are not all normalized.)
|
|||
|
|
|||
|
Threshold for neglecting AO integrals: 1.00D-12
|
|||
|
|
|||
|
|
|||
|
Cartesian Coordinates (a.u.)
|
|||
|
----------------------------
|
|||
|
|
|||
|
Total number of coordinates: 6
|
|||
|
H : 1 x 0.0000000000 2 y 0.0000000000 3 z -2.1383707690
|
|||
|
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0616292310
|
|||
|
|
|||
|
|
|||
|
Symmetry Coordinates
|
|||
|
--------------------
|
|||
|
|
|||
|
Number of coordinates in each symmetry: 2 2 2 0
|
|||
|
|
|||
|
Symmetry A1 ( 1)
|
|||
|
|
|||
|
1 H z 3
|
|||
|
2 Cl z 6
|
|||
|
|
|||
|
Symmetry B1 ( 2)
|
|||
|
|
|||
|
3 H x 1
|
|||
|
4 Cl x 4
|
|||
|
|
|||
|
Symmetry B2 ( 3)
|
|||
|
|
|||
|
5 H y 2
|
|||
|
6 Cl y 5
|
|||
|
|
|||
|
|
|||
|
Interatomic separations (in Angstrom):
|
|||
|
--------------------------------------
|
|||
|
|
|||
|
H Cl
|
|||
|
------ ------
|
|||
|
H : 0.000000
|
|||
|
Cl : 1.164190 0.000000
|
|||
|
|
|||
|
|
|||
|
Max interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr)
|
|||
|
between atoms 2 and 1, "Cl " and "H ".
|
|||
|
|
|||
|
Min HX interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr)
|
|||
|
|
|||
|
|
|||
|
Bond distances (Angstrom):
|
|||
|
--------------------------
|
|||
|
|
|||
|
atom 1 atom 2 distance
|
|||
|
------ ------ --------
|
|||
|
bond distance: Cl H 1.164190
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Principal moments of inertia (u*A**2) and principal axes
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
IA 0.000000 0.000000 0.000000 1.000000
|
|||
|
IB 1.327679 0.000000 1.000000 0.000000
|
|||
|
IC 1.327679 1.000000 0.000000 0.000000
|
|||
|
|
|||
|
|
|||
|
Rotational constants
|
|||
|
--------------------
|
|||
|
|
|||
|
@ The molecule is linear.
|
|||
|
|
|||
|
B = 380648.49 MHz ( 12.697067 cm-1)
|
|||
|
|
|||
|
|
|||
|
@ Nuclear repulsion energy : 7.727272727273 Hartree
|
|||
|
|
|||
|
|
|||
|
Symmetry Orbitals
|
|||
|
-----------------
|
|||
|
|
|||
|
Number of orbitals in each symmetry: 13 5 5 1
|
|||
|
|
|||
|
|
|||
|
Symmetry A1 ( 1)
|
|||
|
|
|||
|
1 H s 1
|
|||
|
2 H s 2
|
|||
|
3 H pz 5
|
|||
|
4 Cl s 6
|
|||
|
5 Cl s 7
|
|||
|
6 Cl s 8
|
|||
|
7 Cl s 9
|
|||
|
8 Cl pz 12
|
|||
|
9 Cl pz 15
|
|||
|
10 Cl pz 18
|
|||
|
11 Cl dxx 19
|
|||
|
12 Cl dyy 22
|
|||
|
13 Cl dzz 24
|
|||
|
|
|||
|
|
|||
|
Symmetry B1 ( 2)
|
|||
|
|
|||
|
14 H px 3
|
|||
|
15 Cl px 10
|
|||
|
16 Cl px 13
|
|||
|
17 Cl px 16
|
|||
|
18 Cl dxz 21
|
|||
|
|
|||
|
|
|||
|
Symmetry B2 ( 3)
|
|||
|
|
|||
|
19 H py 4
|
|||
|
20 Cl py 11
|
|||
|
21 Cl py 14
|
|||
|
22 Cl py 17
|
|||
|
23 Cl dyz 23
|
|||
|
|
|||
|
|
|||
|
Symmetry A2 ( 4)
|
|||
|
|
|||
|
24 Cl dxy 20
|
|||
|
|
|||
|
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 -1.09067384 -2.77221621 -9.24711792
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Threshold for neglecting two-electron integrals: 1.00D-12
|
|||
|
HERMIT - Number of two-electron integrals written: 10804 ( 23.9% )
|
|||
|
HERMIT - Megabytes written: 0.131
|
|||
|
|
|||
|
Total CPU time used in HERMIT: 0.06 seconds
|
|||
|
Total wall time used in HERMIT: 0.04 seconds
|
|||
|
|
|||
|
|
|||
|
.----------------------------------.
|
|||
|
| End of Integral Section (HERMIT) |
|
|||
|
`----------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
.--------------------------------------------.
|
|||
|
| Starting in Wave Function Section (SIRIUS) |
|
|||
|
`--------------------------------------------'
|
|||
|
|
|||
|
NCCEXCI for singlet: 3 3 3 3
|
|||
|
NCCEXCI for triplet: 3 3 3 3
|
|||
|
|
|||
|
*** Output from Huckel module :
|
|||
|
|
|||
|
Using EWMO model: T
|
|||
|
Using EHT model: F
|
|||
|
Number of Huckel orbitals each symmetry: 9 3 3 1
|
|||
|
|
|||
|
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
|
|||
|
which normally is better than Extended Huckel Theory.
|
|||
|
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
|
|||
|
|
|||
|
Huckel EWMO eigenvalues for symmetry : 1
|
|||
|
-104.884403 -10.690540 -8.073244 -2.519022 -0.694003
|
|||
|
-0.274069 -0.222224 -0.100529 -0.018114
|
|||
|
|
|||
|
Huckel EWMO eigenvalues for symmetry : 2
|
|||
|
-8.072200 -0.506400 -0.055556
|
|||
|
|
|||
|
Huckel EWMO eigenvalues for symmetry : 3
|
|||
|
-8.072200 -0.506400 -0.055556
|
|||
|
|
|||
|
Huckel EWMO eigenvalues for symmetry : 4
|
|||
|
-0.055556
|
|||
|
|
|||
|
**********************************************************************
|
|||
|
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
|||
|
**********************************************************************
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Thu Jan 16 08:16:57 2020
|
|||
|
Host name : nazare094.cluster
|
|||
|
|
|||
|
Title lines from ".mol" input file:
|
|||
|
CO/Scan
|
|||
|
Dalton Run w/o symmetry
|
|||
|
|
|||
|
Print level on unit LUPRI = 2 is 0
|
|||
|
Print level on unit LUW4 = 2 is 5
|
|||
|
|
|||
|
@ (Integral direct) CC calculation.
|
|||
|
|
|||
|
@ This is a combination run starting with
|
|||
|
@ a restricted, closed shell Hartree-Fock calculation
|
|||
|
|
|||
|
|
|||
|
Initial molecular orbitals are obtained according to
|
|||
|
".MOSTART EWMO " input option
|
|||
|
|
|||
|
Wave function specification
|
|||
|
============================
|
|||
|
|
|||
|
For the specification of the Coupled Cluster: see later.
|
|||
|
|
|||
|
@ Wave function type --- CC ---
|
|||
|
@ Number of closed shell electrons 18
|
|||
|
@ Number of electrons in active shells 0
|
|||
|
@ Total charge of the molecule 0
|
|||
|
|
|||
|
@ Spin multiplicity and 2 M_S 1 0
|
|||
|
@ Total number of symmetries 4 (point group: C2v)
|
|||
|
@ Reference state symmetry 1 (irrep name : A1 )
|
|||
|
|
|||
|
Orbital specifications
|
|||
|
======================
|
|||
|
@ Abelian symmetry species All | 1 2 3 4
|
|||
|
@ | A1 B1 B2 A2
|
|||
|
--- | --- --- --- ---
|
|||
|
@ Total number of orbitals 24 | 13 5 5 1
|
|||
|
@ Number of basis functions 24 | 13 5 5 1
|
|||
|
|
|||
|
** Automatic occupation of RHF orbitals **
|
|||
|
|
|||
|
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
|||
|
-- Initial occupation of symmetries is :
|
|||
|
@ Occupied SCF orbitals 9 | 5 2 2 0
|
|||
|
|
|||
|
Maximum number of Fock iterations 0
|
|||
|
Maximum number of DIIS iterations 60
|
|||
|
Maximum number of QC-SCF iterations 60
|
|||
|
Threshold for SCF convergence 1.00D-06
|
|||
|
|
|||
|
|
|||
|
Changes of defaults for CC:
|
|||
|
---------------------------
|
|||
|
|
|||
|
|
|||
|
-Iterative triple excitations included
|
|||
|
-Excitation energies calculated
|
|||
|
|
|||
|
|
|||
|
|
|||
|
***********************************************
|
|||
|
***** DIIS acceleration of SCF iterations *****
|
|||
|
***********************************************
|
|||
|
|
|||
|
C1-DIIS algorithm; max error vectors = 8
|
|||
|
|
|||
|
Automatic occupation of symmetries with 18 electrons.
|
|||
|
|
|||
|
Iter Total energy Error norm Delta(E) SCF occupation
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
|
|||
|
Calculating AOSUPINT
|
|||
|
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
|||
|
Threshold for discarding integrals : 1.00D-12 )
|
|||
|
@ 1 -459.975213627 1.23D+00 -4.60D+02 5 2 2 0
|
|||
|
Virial theorem: -V/T = 2.002981
|
|||
|
@ MULPOP H 0.10; Cl -0.10;
|
|||
|
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 2 -460.072220017 2.54D-01 -9.70D-02 5 2 2 0
|
|||
|
Virial theorem: -V/T = 1.999168
|
|||
|
@ MULPOP H 0.07; Cl -0.07;
|
|||
|
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 3 -460.078687768 6.99D-02 -6.47D-03 5 2 2 0
|
|||
|
Virial theorem: -V/T = 1.999834
|
|||
|
@ MULPOP H 0.09; Cl -0.09;
|
|||
|
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 4 -460.079280647 1.56D-02 -5.93D-04 5 2 2 0
|
|||
|
Virial theorem: -V/T = 1.999653
|
|||
|
@ MULPOP H 0.11; Cl -0.11;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 5 -460.079322923 2.21D-03 -4.23D-05 5 2 2 0
|
|||
|
Virial theorem: -V/T = 1.999666
|
|||
|
@ MULPOP H 0.12; Cl -0.12;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 6 -460.079323605 5.20D-04 -6.82D-07 5 2 2 0
|
|||
|
Virial theorem: -V/T = 1.999667
|
|||
|
@ MULPOP H 0.12; Cl -0.12;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 7 -460.079323633 9.84D-05 -2.79D-08 5 2 2 0
|
|||
|
Virial theorem: -V/T = 1.999669
|
|||
|
@ MULPOP H 0.12; Cl -0.12;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 8 -460.079323634 1.33D-05 -1.40D-09 5 2 2 0
|
|||
|
Virial theorem: -V/T = 1.999669
|
|||
|
@ MULPOP H 0.12; Cl -0.12;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 9 -460.079323634 8.54D-07 -2.26D-11 5 2 2 0
|
|||
|
|
|||
|
@ *** DIIS converged in 9 iterations !
|
|||
|
@ Converged SCF energy, gradient: -460.079323634350 8.54D-07
|
|||
|
- total time used in SIRFCK : 0.00 seconds
|
|||
|
|
|||
|
|
|||
|
*** SCF orbital energy analysis ***
|
|||
|
|
|||
|
Number of electrons : 18
|
|||
|
Orbital occupations : 5 2 2 0
|
|||
|
|
|||
|
Sym Hartree-Fock orbital energies
|
|||
|
|
|||
|
1 A1 -104.84080320 -10.56716567 -8.03658878 -1.13792192 -0.64323312
|
|||
|
0.17371749 0.48624521 0.72539436 0.94231780 0.97871474
|
|||
|
1.42307440 2.63592601 3.25854632
|
|||
|
|
|||
|
2 B1 -8.03188273 -0.47454852 0.74795624 0.87312300 1.77492467
|
|||
|
|
|||
|
|
|||
|
3 B2 -8.03188273 -0.47454852 0.74795624 0.87312300 1.77492467
|
|||
|
|
|||
|
|
|||
|
4 A2 0.97871474
|
|||
|
|
|||
|
E(LUMO) : 0.17371749 au (symmetry 1)
|
|||
|
- E(HOMO) : -0.47454852 au (symmetry 2)
|
|||
|
------------------------------------------
|
|||
|
gap : 0.64826601 au
|
|||
|
|
|||
|
--- Writing SIRIFC interface file
|
|||
|
|
|||
|
CPU and wall time for SCF : 0.020 0.007
|
|||
|
|
|||
|
|
|||
|
.-----------------------------------.
|
|||
|
| --- Final results from SIRIUS --- |
|
|||
|
`-----------------------------------'
|
|||
|
|
|||
|
|
|||
|
@ Spin multiplicity: 1
|
|||
|
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
|||
|
@ Total charge of molecule: 0
|
|||
|
|
|||
|
@ Final HF energy: -460.079323634350
|
|||
|
@ Nuclear repulsion: 7.727272727273
|
|||
|
@ Electronic energy: -467.806596361623
|
|||
|
|
|||
|
@ Final gradient norm: 0.000000854194
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Thu Jan 16 08:16:57 2020
|
|||
|
Host name : nazare094.cluster
|
|||
|
|
|||
|
|
|||
|
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
|||
|
|
|||
|
File label for MO orbitals: 16Jan20 FOCKDIIS
|
|||
|
|
|||
|
(Only coefficients > 0.0100 are printed.)
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 1 (A1 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 H :s -0.0000 -0.0007 0.0019 -0.3866 0.6445 -0.2283 -1.6074
|
|||
|
2 H :s 0.0001 0.0015 -0.0016 0.1777 -0.2378 -1.6796 1.4056
|
|||
|
3 H :pz -0.0000 -0.0004 0.0005 -0.0376 0.0306 -0.0068 0.0873
|
|||
|
4 Cl :s -1.0000 0.0000 -0.0000 0.0003 0.0027 -0.0210 -0.0176
|
|||
|
5 Cl :s -0.0001 1.0017 -0.0054 0.0069 0.0106 -0.1221 -0.1067
|
|||
|
6 Cl :s -0.0008 0.0100 0.0031 -0.9027 -0.3126 0.0936 -0.1218
|
|||
|
7 Cl :s -0.0003 -0.0001 -0.0008 0.0532 -0.1718 1.2054 0.3038
|
|||
|
8 Cl :pz 0.0000 -0.0061 -1.0000 -0.0122 0.0143 0.0060 0.0402
|
|||
|
9 Cl :pz -0.0001 -0.0020 -0.0001 0.1194 -0.7657 -0.3639 0.0811
|
|||
|
10 Cl :pz 0.0001 0.0018 0.0011 -0.0507 0.1094 -0.7227 -0.6691
|
|||
|
11 Cl :dxx 0.0003 -0.0028 -0.0005 0.0035 -0.0129 -0.0130 0.0896
|
|||
|
12 Cl :dyy 0.0003 -0.0028 -0.0005 0.0035 -0.0129 -0.0130 0.0896
|
|||
|
13 Cl :dzz 0.0003 -0.0023 -0.0002 -0.0097 0.0375 -0.0399 -0.2599
|
|||
|
|
|||
|
Orbital 8 9 10 11 12 13
|
|||
|
1 H :s 0.0669 0.3689 0.0000 1.7219 2.4858 0.7977
|
|||
|
2 H :s -0.1438 -1.8844 -0.0000 -0.8467 -0.6629 -0.9459
|
|||
|
3 H :pz -0.1562 -0.2315 0.0000 -0.3296 1.7290 0.3516
|
|||
|
4 Cl :s 0.1070 -0.1844 -0.0000 0.0647 -0.0083 -0.0191
|
|||
|
5 Cl :s 0.6821 -1.2075 -0.0000 0.4139 -0.1115 0.5097
|
|||
|
6 Cl :s 1.6185 -2.7957 -0.0000 0.8073 -0.5908 3.4548
|
|||
|
7 Cl :s -2.3292 4.8380 0.0000 -1.5431 -0.8377 0.7319
|
|||
|
8 Cl :pz 0.1245 0.1106 0.0000 -0.0625 0.3163 0.0960
|
|||
|
9 Cl :pz 1.3162 1.0646 0.0000 -0.2842 1.9683 0.6117
|
|||
|
10 Cl :pz -1.5378 -1.8913 -0.0000 0.8562 -0.4644 -0.5529
|
|||
|
11 Cl :dxx 0.1085 -0.1971 -0.5000 0.3488 0.2973 -1.0482
|
|||
|
12 Cl :dyy 0.1085 -0.1971 0.5000 0.3488 0.2973 -1.0482
|
|||
|
13 Cl :dzz 0.2613 -0.1407 -0.0000 -0.4491 -0.6615 -1.2350
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 2 (B1 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5
|
|||
|
1 H :px -0.0001 -0.0269 -0.0614 -0.3134 1.0857
|
|||
|
2 Cl :px -1.0000 0.0013 -0.1903 0.0211 -0.0120
|
|||
|
3 Cl :px 0.0023 -0.9685 -1.7954 0.2413 -0.1695
|
|||
|
4 Cl :px -0.0005 -0.0272 2.0680 -0.1425 -0.1509
|
|||
|
5 Cl :dxz 0.0003 0.0178 0.0636 0.8374 0.6896
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 3 (B2 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5
|
|||
|
1 H :py -0.0001 -0.0269 -0.0614 -0.3134 1.0857
|
|||
|
2 Cl :py -1.0000 0.0013 -0.1903 0.0211 -0.0120
|
|||
|
3 Cl :py 0.0023 -0.9685 -1.7954 0.2413 -0.1695
|
|||
|
4 Cl :py -0.0005 -0.0272 2.0680 -0.1425 -0.1509
|
|||
|
5 Cl :dyz 0.0003 0.0178 0.0636 0.8374 0.6896
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 4 (A2 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1
|
|||
|
1 Cl :dxy 1.0000
|
|||
|
|
|||
|
Total CPU time used in SIRIUS : 0.05 seconds
|
|||
|
Total wall time used in SIRIUS : 0.02 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Thu Jan 16 08:16:57 2020
|
|||
|
Host name : nazare094.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 : 52
|
|||
|
Number of t2 amplitudes : 2653
|
|||
|
Total number of amplitudes in ccsd : 2705
|
|||
|
|
|||
|
Iter. 1: Coupled cluster MP2 energy : -460.2348848980787466
|
|||
|
Iter. 1: Coupled cluster CC2 energy : -460.2348838352584153
|
|||
|
Iter. 2: Coupled cluster CC2 energy : -460.2352781931034542
|
|||
|
Iter. 3: Coupled cluster CC2 energy : -460.2352892179231958
|
|||
|
Iter. 4: Coupled cluster CC2 energy : -460.2352861483080346
|
|||
|
Iter. 5: Coupled cluster CC2 energy : -460.2352860150431297
|
|||
|
Iter. 6: Coupled cluster CC2 energy : -460.2352861035968203
|
|||
|
Iter. 7: Coupled cluster CC2 energy : -460.2352861022161505
|
|||
|
|
|||
|
CC2 energy converged to within 0.10D-07 is -460.235286102216
|
|||
|
Final 2-norm of the CC vector function: 6.68731777D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -460.0793236344
|
|||
|
|
|||
|
Total MP2 energy: -460.2348848981
|
|||
|
|
|||
|
Total CC2 energy: -460.2352861022
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 2705
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 33
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 34
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 50
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5290638996 14.3965610437
|
|||
|
2 0.8057188455 21.9247250703
|
|||
|
3 0.8578462398 23.3431836255
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -459.706222202615606
|
|||
|
@@ 1 2 -459.429567256710243
|
|||
|
@@ 1 3 -459.377439862370409
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.3966 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.5195 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.4805 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.2701
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 33 | | 0.978519 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | 0.046504 |
|
|||
|
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.050160 |
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.053884 |
|
|||
|
| 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | -0.040231 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | 0.037396 |
|
|||
|
| 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | -0.040231 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | 0.037396 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9855
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197504
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031499
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.9247 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7783 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.2217 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.6341
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 5 | 34 | | 0.921381 |
|
|||
|
| 2 2 | 2 2 | 45 | | 0.236344 |
|
|||
|
| 3 3 | 2 2 | 51 | | 0.236341 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 2 5 4 | 34 26 | 587 | 0.044068 |
|
|||
|
| 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | -0.040875 |
|
|||
|
| 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | -0.040875 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9828
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197766
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029811
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.3432 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6875 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.3125 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.6712
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 2 | 44 | | -0.702397 |
|
|||
|
| 3 3 | 1 2 | 50 | | 0.702397 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 2 3 1 | 1 1 2 4 | 33 10 | 1916 | 0.028618 |
|
|||
|
| 4 3 2 1 | 1 1 2 4 | 17 10 | 2085 | -0.028618 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9942
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198683
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022913
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 5358
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 33
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 34
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 50
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4496185817 12.2347439743
|
|||
|
2 0.6985849160 19.0094625530
|
|||
|
3 0.7563793785 20.5821298777
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -459.785667520525976
|
|||
|
@@ 1 2 -459.536701186199593
|
|||
|
@@ 1 3 -459.478906723683338
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.2347 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4424 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1508 % / 0.4067 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.3546
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 33 | | 0.953018 |
|
|||
|
| 1 1 | 2 5 | 34 | | 0.241930 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.016285 |
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.020990 |
|
|||
|
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.018368 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | 0.015032 |
|
|||
|
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.018368 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | 0.015032 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9842
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199442
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014934
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.0095 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4925 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1250 % / 0.3825 %
|
|||
|
|
|||
|
||T1||/||T2|| : 14.0016
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 33 | | -0.241314 |
|
|||
|
| 1 1 | 2 5 | 34 | | 0.943455 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.015067 |
|
|||
|
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.017485 |
|
|||
|
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.014564 |
|
|||
|
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | -0.018117 |
|
|||
|
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | -0.018116 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9745
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199492
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014248
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.5821 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.7506 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0727 % / 0.1766 %
|
|||
|
|
|||
|
||T1||/||T2|| : 20.0004
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 4 | 25 | | -0.300082 |
|
|||
|
| 1 1 | 3 5 | 35 | | -0.208769 |
|
|||
|
| 2 2 | 1 2 | 44 | | 0.646621 |
|
|||
|
| 3 3 | 1 2 | 50 | | 0.646617 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | -0.010123 |
|
|||
|
| 1 2 2 1 | 5 1 2 4 | 28 10 | (-) 1766 | 0.010074 |
|
|||
|
| 4 2 3 1 | 1 1 2 4 | 33 10 | (-) 1916 | -0.010073 |
|
|||
|
| 4 1 3 2 | 1 5 2 2 | 33 28 | (+) 1934 | 0.010454 |
|
|||
|
| 4 3 2 1 | 1 1 2 4 | 17 10 | (-) 2085 | -0.010073 |
|
|||
|
| 1 3 3 1 | 5 1 2 4 | 30 10 | (-) 2384 | -0.010073 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9851
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199750
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.009987
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2310
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 24
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 25
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 26
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3455296533 9.4023401510
|
|||
|
2 0.6149151953 16.7326936347
|
|||
|
3 0.8290166960 22.5586918301
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -459.889756448949868
|
|||
|
@@ 2 2 -459.620370906957930
|
|||
|
@@ 2 3 -459.406269406260037
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.4023 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.6438 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.3562 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.4375
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 24 | | 0.976224 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.053989 |
|
|||
|
| 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | -0.037495 |
|
|||
|
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | 0.043060 |
|
|||
|
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | 0.038166 |
|
|||
|
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | -0.042390 |
|
|||
|
| 2 2 1 2 | 1 1 4 2 | 10 44 | 1429 | 0.032550 |
|
|||
|
| 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | -0.032550 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9821
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197630
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030700
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.7327 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7657 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.2343 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.6149
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 2 | 25 | | 0.973623 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.030602 |
|
|||
|
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | 0.039945 |
|
|||
|
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.047832 |
|
|||
|
| 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | 0.033830 |
|
|||
|
| 2 2 1 2 | 2 1 4 2 | 11 44 | 1430 | 0.032083 |
|
|||
|
| 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | -0.032083 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9777
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197753
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029895
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.5587 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8871 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.1129 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8065
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 3 2 | 26 | | 0.983813 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.037315 |
|
|||
|
| 2 2 1 2 | 3 1 4 2 | 12 44 | 1431 | 0.031595 |
|
|||
|
| 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | 0.035992 |
|
|||
|
| 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.033672 |
|
|||
|
| 1 2 2 2 | 8 1 2 1 | 31 41 | 1351 | 0.029988 |
|
|||
|
| 2 3 1 3 | 2 3 3 2 | 8 52 | 1691 | -0.031595 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9872
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197876
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029072
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 4587
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 24
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 25
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 26
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3216521793 8.7526010332
|
|||
|
2 0.5801383588 15.7863677760
|
|||
|
3 0.8005770116 21.7848086531
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -459.913633922903955
|
|||
|
@@ 2 2 -459.655147743423754
|
|||
|
@@ 2 3 -459.434709090586125
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.7526 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3299 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1752 % / 0.4950 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.1748
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 24 | | 0.972441 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.024779 |
|
|||
|
| 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | 0.017827 |
|
|||
|
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.024090 |
|
|||
|
| 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | 0.017887 |
|
|||
|
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | -0.018130 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9736
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199329
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016372
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.7864 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3733 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1631 % / 0.4636 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.5920
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 2 | 25 | | 0.971888 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.016940 |
|
|||
|
| 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | 0.020381 |
|
|||
|
| 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | -0.017126 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9724
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199372
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015833
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.7848 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4482 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1349 % / 0.4169 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.4249
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 3 2 | 26 | | 0.978829 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.018137 |
|
|||
|
| 2 2 1 2 | 3 1 4 2 | 12 44 | (-) 1431 | 0.015171 |
|
|||
|
| 2 3 1 3 | 2 3 3 2 | 8 52 | (-) 1691 | -0.015171 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9792
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199447
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014857
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2310
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 26
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 27
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 28
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3455296533 9.4023401510
|
|||
|
2 0.6149151953 16.7326936347
|
|||
|
3 0.8290166960 22.5586918301
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -459.889756448949868
|
|||
|
@@ 3 2 -459.620370906957930
|
|||
|
@@ 3 3 -459.406269406260037
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.4023 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.6438 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.3562 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.4375
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 26 | | 0.976224 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | -0.032550 |
|
|||
|
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.042390 |
|
|||
|
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.053989 |
|
|||
|
| 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.037495 |
|
|||
|
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | 0.038166 |
|
|||
|
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | 0.043060 |
|
|||
|
| 3 3 1 3 | 3 1 5 1 | 15 47 | 1533 | -0.032550 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9821
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197630
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030700
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.7327 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7657 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.2343 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.6149
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 2 | 27 | | 0.973623 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | -0.032083 |
|
|||
|
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.030602 |
|
|||
|
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | 0.039945 |
|
|||
|
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.047832 |
|
|||
|
| 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | 0.033830 |
|
|||
|
| 4 3 2 3 | 1 1 1 1 | 16 47 | 1534 | -0.032083 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9777
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197753
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029895
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.5587 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8871 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.1129 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8065
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 3 2 | 28 | | 0.983813 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 3 1 4 | 1 27 | 859 | -0.031595 |
|
|||
|
| 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | 0.035992 |
|
|||
|
| 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.033672 |
|
|||
|
| 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | -0.037315 |
|
|||
|
| 1 2 3 2 | 5 1 2 2 | 30 44 | 1449 | 0.029988 |
|
|||
|
| 4 3 2 3 | 1 1 2 1 | 17 47 | 1535 | -0.031595 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9872
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197876
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029072
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 4587
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 26
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 27
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 28
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3216521793 8.7526010332
|
|||
|
2 0.5801383588 15.7863677760
|
|||
|
3 0.8005770116 21.7848086531
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -459.913633922903955
|
|||
|
@@ 3 2 -459.655147743423754
|
|||
|
@@ 3 3 -459.434709090586125
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.7526 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3299 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1752 % / 0.4950 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.1748
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 26 | | 0.972441 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.024779 |
|
|||
|
| 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.017827 |
|
|||
|
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | -0.018130 |
|
|||
|
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.024090 |
|
|||
|
| 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | -0.017887 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9736
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199329
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016372
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.7864 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3733 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1631 % / 0.4636 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.5920
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 2 | 27 | | 0.971888 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.016940 |
|
|||
|
| 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | 0.020381 |
|
|||
|
| 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | -0.017126 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9724
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199372
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015833
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.7848 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4482 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1349 % / 0.4169 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.4249
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 3 2 | 28 | | 0.978829 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 3 1 4 | 1 27 | (-) 859 | -0.015171 |
|
|||
|
| 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | 0.018137 |
|
|||
|
| 4 3 2 3 | 1 1 2 1 | 17 47 | (-) 1535 | -0.015171 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9792
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199447
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014857
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1990
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 9
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 15
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.866
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8570812861 23.3223681743
|
|||
|
2 0.8578462877 23.3431849280
|
|||
|
3 0.9183874483 24.9905937099
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -459.378204816150571
|
|||
|
@@ 4 2 -459.377439814505635
|
|||
|
@@ 4 3 -459.316898653893929
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.3224 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5323 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.4677 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.1936
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 15 | | -0.701757 |
|
|||
|
| 3 2 | 1 2 | 9 | | 0.701757 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | 0.028593 |
|
|||
|
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.028593 |
|
|||
|
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.028593 |
|
|||
|
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.028593 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9941
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198527
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024230
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.3432 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5266 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.4734 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.1776
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 15 | | 0.701824 |
|
|||
|
| 3 2 | 1 2 | 9 | | 0.701824 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | 0.028594 |
|
|||
|
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | -0.028594 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9934
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198521
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024276
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.9906 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5678 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.4322 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.2959
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 2 2 | 16 | | 0.701720 |
|
|||
|
| 3 2 | 2 2 | 10 | | -0.701720 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 1 | 3 2 2 4 | 28 11 | 358 | -0.030293 |
|
|||
|
| 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | 0.030293 |
|
|||
|
| 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | -0.030293 |
|
|||
|
| 3 1 1 2 | 2 7 4 2 | 11 30 | 968 | -0.030293 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9942
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198563
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023935
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3963
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 9
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 15
|
|||
|
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 0.8188586786 22.2822781178
|
|||
|
2 0.8599544484 23.4005508980
|
|||
|
3 0.9240561768 25.1448476578
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -459.416427423588345
|
|||
|
@@ 4 2 -459.375331653835474
|
|||
|
@@ 4 3 -459.311229925441353
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.2823 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.6221 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0924 % / 0.2855 %
|
|||
|
|
|||
|
||T1||/||T2|| : 16.2372
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 15 | | 0.704510 |
|
|||
|
| 3 2 | 1 2 | 9 | | 0.704510 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.013396 |
|
|||
|
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.013396 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9965
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199622
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.012294
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.4006 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.5645 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0880 % / 0.3475 %
|
|||
|
|
|||
|
||T1||/||T2|| : 15.1209
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 15 | | 0.705466 |
|
|||
|
| 3 2 | 1 2 | 9 | | -0.705466 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 4 4 | 10 10 | (-) 307 | 0.009938 |
|
|||
|
| 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | -0.010086 |
|
|||
|
| 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | -0.004538 |
|
|||
|
| 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | -0.005554 |
|
|||
|
| 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | -0.004538 |
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 13 13 | (-) 409 | 0.003157 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | -0.004314 |
|
|||
|
| 3 2 1 1 | 3 1 5 5 | 15 13 | (-) 411 | -0.002713 |
|
|||
|
| 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | -0.005554 |
|
|||
|
| 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | -0.010086 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | -0.004314 |
|
|||
|
| 3 2 1 1 | 1 3 5 5 | 13 15 | (-) 475 | -0.002713 |
|
|||
|
| 1 2 3 1 | 7 1 1 4 | 24 10 | (-) 321 | -0.006366 |
|
|||
|
| 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | -0.008429 |
|
|||
|
| 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | 0.002972 |
|
|||
|
| 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | 0.008487 |
|
|||
|
| 1 2 3 1 | 4 1 2 4 | 29 10 | (-) 326 | -0.004552 |
|
|||
|
| 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | 0.005877 |
|
|||
|
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.008487 |
|
|||
|
| 1 2 3 1 | 3 1 2 5 | 28 13 | (-) 424 | 0.004092 |
|
|||
|
| 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | -0.003200 |
|
|||
|
| 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | -0.004092 |
|
|||
|
| 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.005940 |
|
|||
|
| 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | 0.005855 |
|
|||
|
| 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | -0.005689 |
|
|||
|
| 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | 0.003165 |
|
|||
|
| 1 2 3 1 | 8 2 2 5 | 33 14 | (-) 462 | -0.003165 |
|
|||
|
| 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | -0.005877 |
|
|||
|
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.008487 |
|
|||
|
| 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | -0.004092 |
|
|||
|
| 3 1 1 2 | 2 2 5 1 | 14 17 | (-) 542 | -0.003165 |
|
|||
|
| 3 1 1 2 | 1 3 4 2 | 10 26 | (-) 835 | -0.006366 |
|
|||
|
| 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | 0.005940 |
|
|||
|
| 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.008429 |
|
|||
|
| 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | 0.005855 |
|
|||
|
| 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | 0.002972 |
|
|||
|
| 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | -0.005689 |
|
|||
|
| 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | -0.008487 |
|
|||
|
| 3 1 1 2 | 1 7 5 2 | 13 30 | (-) 970 | -0.004092 |
|
|||
|
| 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | -0.003165 |
|
|||
|
| 3 1 1 2 | 1 8 4 2 | 10 31 | (-) 1000 | -0.004552 |
|
|||
|
| 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | -0.003200 |
|
|||
|
| 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | 0.004171 |
|
|||
|
| 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | 0.005222 |
|
|||
|
| 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | -0.005540 |
|
|||
|
| 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | 0.006024 |
|
|||
|
| 1 1 3 2 | 8 2 2 1 | 33 17 | (-) 561 | -0.011003 |
|
|||
|
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.007332 |
|
|||
|
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.007762 |
|
|||
|
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | -0.003217 |
|
|||
|
| 1 1 3 2 | 3 3 2 2 | 28 26 | (-) 853 | -0.004171 |
|
|||
|
| 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | 0.004171 |
|
|||
|
| 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | 0.009513 |
|
|||
|
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | 0.007762 |
|
|||
|
| 1 1 3 2 | 1 4 2 2 | 26 27 | (-) 884 | 0.004180 |
|
|||
|
| 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | -0.007976 |
|
|||
|
| 1 1 3 2 | 4 4 2 2 | 29 27 | (-) 887 | 0.004478 |
|
|||
|
| 1 1 3 2 | 7 5 1 2 | 24 28 | (+) 915 | -0.003591 |
|
|||
|
| 1 1 3 2 | 8 5 1 2 | 25 28 | (+) 916 | -0.004693 |
|
|||
|
| 1 1 3 2 | 8 5 1 2 | 25 28 | (-) 916 | 0.004180 |
|
|||
|
| 1 1 3 2 | 1 5 2 2 | 26 28 | (-) 917 | -0.003426 |
|
|||
|
| 1 1 3 2 | 2 5 2 2 | 27 28 | (-) 918 | 0.003587 |
|
|||
|
| 1 1 3 2 | 3 5 2 2 | 28 28 | (-) 919 | -0.005222 |
|
|||
|
| 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | 0.005222 |
|
|||
|
| 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | 0.005958 |
|
|||
|
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | -0.003217 |
|
|||
|
| 1 1 3 2 | 8 6 1 2 | 25 29 | (+) 949 | 0.007112 |
|
|||
|
| 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | -0.007976 |
|
|||
|
| 1 1 3 2 | 1 6 2 2 | 26 29 | (-) 950 | 0.003587 |
|
|||
|
| 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | 0.005540 |
|
|||
|
| 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | -0.005540 |
|
|||
|
| 1 1 3 2 | 7 7 1 2 | 24 30 | (-) 981 | 0.004171 |
|
|||
|
| 1 1 3 2 | 1 7 2 2 | 26 30 | (-) 983 | 0.005222 |
|
|||
|
| 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | -0.005540 |
|
|||
|
| 1 1 3 2 | 3 7 2 2 | 28 30 | (-) 985 | 0.011003 |
|
|||
|
| 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | -0.006024 |
|
|||
|
| 1 1 3 2 | 8 8 1 2 | 25 31 | (+) 1015 | -0.003301 |
|
|||
|
| 1 1 3 2 | 8 8 1 2 | 25 31 | (-) 1015 | 0.004478 |
|
|||
|
| 1 1 3 2 | 1 8 2 2 | 26 31 | (+) 1016 | 0.003784 |
|
|||
|
| 1 1 3 2 | 2 8 2 2 | 27 31 | (+) 1017 | -0.003473 |
|
|||
|
| 1 1 3 2 | 4 8 2 2 | 29 31 | (-) 1019 | 0.002941 |
|
|||
|
| 4 1 1 1 | 1 5 2 2 | 2 13 | (-) 1295 | 0.008512 |
|
|||
|
| 4 1 1 1 | 1 8 3 2 | 3 16 | (-) 1347 | 0.004260 |
|
|||
|
| 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | 0.003304 |
|
|||
|
| 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | -0.004147 |
|
|||
|
| 4 1 1 1 | 1 3 3 4 | 3 27 | (+) 1534 | 0.005877 |
|
|||
|
| 4 1 1 1 | 1 3 3 4 | 3 27 | (-) 1534 | 0.008512 |
|
|||
|
| 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | 0.010715 |
|
|||
|
| 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | -0.002919 |
|
|||
|
| 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | 0.004208 |
|
|||
|
| 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | -0.004540 |
|
|||
|
| 3 1 2 1 | 3 3 2 4 | 11 27 | (-) 1542 | 0.004260 |
|
|||
|
| 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | 0.003252 |
|
|||
|
| 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | -0.005745 |
|
|||
|
| 3 1 2 1 | 1 6 2 4 | 9 30 | (-) 1591 | 0.002801 |
|
|||
|
| 3 1 2 1 | 2 6 2 4 | 10 30 | (+) 1592 | -0.003470 |
|
|||
|
| 3 1 2 1 | 3 6 2 4 | 11 30 | (+) 1593 | 0.004878 |
|
|||
|
| 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | -0.005913 |
|
|||
|
| 3 1 2 1 | 1 2 2 5 | 9 34 | (-) 1659 | -0.002954 |
|
|||
|
| 3 1 2 1 | 2 2 2 5 | 10 34 | (-) 1660 | -0.002656 |
|
|||
|
| 2 1 3 1 | 2 4 1 2 | 13 12 | (-) 1289 | -0.008512 |
|
|||
|
| 2 1 3 1 | 3 7 1 2 | 14 15 | (-) 1341 | -0.004260 |
|
|||
|
| 2 1 3 1 | 2 2 2 4 | 16 26 | (-) 1530 | -0.003024 |
|
|||
|
| 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | -0.004857 |
|
|||
|
| 2 1 3 1 | 2 6 1 4 | 13 30 | (+) 1595 | -0.003656 |
|
|||
|
| 4 2 1 2 | 1 2 5 2 | 5 45 | (-) 1842 | 0.003024 |
|
|||
|
| 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.004857 |
|
|||
|
| 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | -0.003304 |
|
|||
|
| 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | 0.004147 |
|
|||
|
| 3 2 2 2 | 1 2 2 2 | 9 45 | (+) 1846 | 0.005877 |
|
|||
|
| 3 2 2 2 | 1 2 2 2 | 9 45 | (-) 1846 | 0.008512 |
|
|||
|
| 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | -0.003252 |
|
|||
|
| 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | -0.004208 |
|
|||
|
| 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | 0.004540 |
|
|||
|
| 2 2 3 2 | 3 2 2 2 | 17 45 | (-) 1854 | 0.004260 |
|
|||
|
| 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | -0.010715 |
|
|||
|
| 4 3 1 3 | 1 3 2 1 | 2 49 | (+) 1907 | 0.003656 |
|
|||
|
| 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | 0.005913 |
|
|||
|
| 3 3 2 3 | 1 3 2 2 | 9 52 | (-) 1965 | 0.002954 |
|
|||
|
| 3 3 2 3 | 2 3 2 2 | 10 52 | (-) 1966 | 0.002656 |
|
|||
|
| 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | 0.005745 |
|
|||
|
| 2 3 3 3 | 1 2 2 1 | 15 48 | (-) 1903 | -0.002801 |
|
|||
|
| 2 3 3 3 | 2 2 2 1 | 16 48 | (+) 1904 | 0.003470 |
|
|||
|
| 2 3 3 3 | 3 2 2 1 | 17 48 | (+) 1905 | -0.004878 |
|
|||
|
| 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | 0.002919 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9996
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199564
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.002640
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.1448 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.5956 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0959 % / 0.3085 %
|
|||
|
|
|||
|
||T1||/||T2|| : 15.6935
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 2 2 | 16 | | -0.705455 |
|
|||
|
| 3 2 | 2 2 | 10 | | 0.705455 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 2 5 4 | 14 11 | (-) 344 | 0.014301 |
|
|||
|
| 3 2 1 1 | 2 2 4 5 | 11 14 | (-) 440 | 0.014301 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9979
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199595
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.012718
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 52
|
|||
|
Number of t2 amplitudes : 2653
|
|||
|
Total number of amplitudes in ccsd : 2705
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -460.2352861022161505
|
|||
|
Iter. 1: Coupled cluster CCSD energy : -460.2470944671986217
|
|||
|
Iter. 2: Coupled cluster CCSD energy : -460.2497672158393129
|
|||
|
Iter. 3: Coupled cluster CCSD energy : -460.2498781484727033
|
|||
|
Iter. 4: Coupled cluster CCSD energy : -460.2498840454428546
|
|||
|
Iter. 5: Coupled cluster CCSD energy : -460.2498800144703637
|
|||
|
Iter. 6: Coupled cluster CCSD energy : -460.2498806620950518
|
|||
|
Iter. 7: Coupled cluster CCSD energy : -460.2498807022524261
|
|||
|
Iter. 8: Coupled cluster CCSD energy : -460.2498806726055136
|
|||
|
Iter. 9: Coupled cluster CCSD energy : -460.2498806779888696
|
|||
|
|
|||
|
CCSD energy converged to within 0.10D-07 is -460.249880677989
|
|||
|
Final 2-norm of the CC vector function: 2.22909805D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -460.0793236344
|
|||
|
|
|||
|
Total RSTAR energy: -460.2352861022
|
|||
|
|
|||
|
Total CCSD energy: -460.2498806780
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 2705
|
|||
|
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 0.5242319189 14.2650761600
|
|||
|
2 0.7969090303 21.6849978038
|
|||
|
3 0.8357132435 22.7409141582
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -459.725648759101318
|
|||
|
@@ 1 2 -459.452971647691527
|
|||
|
@@ 1 3 -459.414167434489002
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.2651 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.1389 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.8611 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9899
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 33 | | 0.970944 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | 0.055208 |
|
|||
|
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.065059 |
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.068617 |
|
|||
|
| 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | -0.044914 |
|
|||
|
| 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | -0.044914 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9792
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196101
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039300
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.6850 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.8966 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.1034 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3122
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 5 | 34 | | 0.888022 |
|
|||
|
| 2 2 | 2 2 | 45 | | 0.234881 |
|
|||
|
| 3 3 | 2 2 | 51 | | 0.234881 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 2 5 4 | 34 26 | 587 | 0.054474 |
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.061022 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9516
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194830
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045182
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.7409 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 73.8789 %
|
|||
|
|
|||
|
Double Excitation Contribution : 26.1211 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.6818
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 4 | 25 | | -0.762766 |
|
|||
|
| 1 1 | 2 5 | 34 | | 0.233655 |
|
|||
|
| 2 2 | 1 2 | 44 | | -0.199530 |
|
|||
|
| 3 3 | 1 2 | 50 | | -0.199530 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | -0.138339 |
|
|||
|
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | 0.179696 |
|
|||
|
| 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | 0.176428 |
|
|||
|
| 1 1 2 2 | 5 1 2 2 | 28 24 | 1780 | -0.102643 |
|
|||
|
| 4 1 3 2 | 1 1 2 2 | 33 24 | 1930 | 0.102643 |
|
|||
|
| 1 4 3 2 | 1 1 2 2 | 26 17 | 2281 | 0.102643 |
|
|||
|
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | 0.179696 |
|
|||
|
| 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | 0.176428 |
|
|||
|
| 1 1 3 3 | 5 1 2 2 | 30 26 | 2400 | 0.102643 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9509
|
|||
|
|
|||
|
Printed all single excitations greater than 0.171906
|
|||
|
|
|||
|
Printed all double excitations greater than 0.102218
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 5358
|
|||
|
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 0.4467040971 12.1554368138
|
|||
|
2 0.6946114426 18.9013388410
|
|||
|
3 0.7530375287 20.4911935186
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -459.803176580908371
|
|||
|
@@ 1 2 -459.555269235395485
|
|||
|
@@ 1 3 -459.496843149264180
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.1554 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1972 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1542 % / 0.6487 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.1158
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 33 | | 0.952035 |
|
|||
|
| 1 1 | 2 5 | 34 | | 0.242691 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.019110 |
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.026222 |
|
|||
|
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.021427 |
|
|||
|
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.021427 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9835
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199196
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017920
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.9013 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2154 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1307 % / 0.6540 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.2450
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 33 | | -0.243067 |
|
|||
|
| 1 1 | 2 5 | 34 | | 0.942743 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.021705 |
|
|||
|
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.022873 |
|
|||
|
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.018362 |
|
|||
|
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | -0.022282 |
|
|||
|
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | -0.022282 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9748
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199214
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017716
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.4912 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4488 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1021 % / 0.4491 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.4324
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 4 | 25 | | -0.362707 |
|
|||
|
| 1 1 | 3 5 | 35 | | -0.201325 |
|
|||
|
| 2 2 | 1 2 | 44 | | 0.629234 |
|
|||
|
| 3 3 | 1 2 | 50 | | 0.629233 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | -0.019259 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | 0.017307 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | 0.017307 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9823
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199448
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014848
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2310
|
|||
|
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 0.3420322141 9.3071699888
|
|||
|
2 0.6094856586 16.5849484268
|
|||
|
3 0.8190157644 22.2865526398
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -459.907848463934556
|
|||
|
@@ 2 2 -459.640395019381003
|
|||
|
@@ 2 3 -459.430864913564960
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.3072 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.4279 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.5721 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1957
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 24 | | 0.969431 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.071968 |
|
|||
|
| 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | -0.041224 |
|
|||
|
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | 0.049709 |
|
|||
|
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | 0.038620 |
|
|||
|
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | -0.061251 |
|
|||
|
| 2 2 1 2 | 1 1 4 2 | 10 44 | 1429 | 0.038905 |
|
|||
|
| 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | -0.038905 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9785
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196395
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037800
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.5849 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.4248 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.5752 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1933
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 2 | 25 | | 0.966348 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | 0.050221 |
|
|||
|
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.066321 |
|
|||
|
| 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | 0.044009 |
|
|||
|
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.038639 |
|
|||
|
| 2 2 1 2 | 2 1 4 2 | 11 44 | 1430 | 0.038291 |
|
|||
|
| 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | -0.038291 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9732
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196392
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037817
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.2866 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4221 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5779 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5655
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 3 2 | 26 | | 0.970654 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.074611 |
|
|||
|
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.047994 |
|
|||
|
| 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.048532 |
|
|||
|
| 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | 0.050898 |
|
|||
|
| 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.048382 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9784
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195369
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042792
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 4587
|
|||
|
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 0.3193721780 8.6905590418
|
|||
|
2 0.5764531155 15.6860872040
|
|||
|
3 0.7923260951 21.5602897928
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -459.930508499978657
|
|||
|
@@ 2 2 -459.673427562520885
|
|||
|
@@ 2 3 -459.457554582907278
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.6906 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0949 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1642 % / 0.7409 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.4637
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 24 | | 0.970874 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.032464 |
|
|||
|
| 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | 0.020084 |
|
|||
|
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.028176 |
|
|||
|
| 2 2 1 2 | 1 1 4 2 | 10 44 | (-) 1429 | 0.019261 |
|
|||
|
| 2 3 1 3 | 3 3 2 2 | 6 52 | (-) 1689 | -0.019261 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9724
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199093
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019027
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.6861 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1196 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1500 % / 0.7304 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.6107
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 2 | 25 | | 0.970689 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.019275 |
|
|||
|
| 1 1 2 1 | 4 7 1 5 | 19 39 | (-) 1273 | 0.020703 |
|
|||
|
| 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | 0.018866 |
|
|||
|
| 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | -0.020781 |
|
|||
|
| 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | -0.023011 |
|
|||
|
| 2 2 1 2 | 2 1 4 2 | 11 44 | (-) 1430 | 0.019967 |
|
|||
|
| 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | -0.019967 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9722
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199118
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018766
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.5603 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8133 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1403 % / 1.0464 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.1250
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 3 2 | 26 | | 0.976922 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.045575 |
|
|||
|
| 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | 0.027112 |
|
|||
|
| 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.025376 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9787
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198810
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021787
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2310
|
|||
|
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 0.3420322141 9.3071699888
|
|||
|
2 0.6094856586 16.5849484268
|
|||
|
3 0.8190157644 22.2865526398
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -459.907848463934556
|
|||
|
@@ 3 2 -459.640395019381003
|
|||
|
@@ 3 3 -459.430864913564960
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.3072 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.4279 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.5721 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1957
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 26 | | 0.969431 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | -0.038905 |
|
|||
|
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.061251 |
|
|||
|
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.071968 |
|
|||
|
| 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.041224 |
|
|||
|
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | 0.038620 |
|
|||
|
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | 0.049709 |
|
|||
|
| 3 3 1 3 | 3 1 5 1 | 15 47 | 1533 | -0.038905 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9785
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196395
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037800
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.5849 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.4248 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.5752 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1933
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 2 | 27 | | 0.966348 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | -0.038291 |
|
|||
|
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | 0.050221 |
|
|||
|
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.066321 |
|
|||
|
| 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | 0.044009 |
|
|||
|
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.038639 |
|
|||
|
| 4 3 2 3 | 1 1 1 1 | 16 47 | 1534 | -0.038291 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9732
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196392
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037817
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.2866 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4221 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5779 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5655
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 3 2 | 28 | | 0.970654 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.074611 |
|
|||
|
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.047994 |
|
|||
|
| 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | 0.050898 |
|
|||
|
| 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.048382 |
|
|||
|
| 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | -0.048532 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9784
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195369
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042792
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 4587
|
|||
|
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 0.3193721780 8.6905590418
|
|||
|
2 0.5764531155 15.6860872040
|
|||
|
3 0.7923260951 21.5602897928
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -459.930508499978657
|
|||
|
@@ 3 2 -459.673427562520885
|
|||
|
@@ 3 3 -459.457554582907278
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.6906 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0949 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1642 % / 0.7409 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.4637
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 26 | | 0.970874 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 7 2 2 4 | 32 26 | (-) 857 | -0.019261 |
|
|||
|
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.032464 |
|
|||
|
| 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.020084 |
|
|||
|
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.028176 |
|
|||
|
| 3 3 1 3 | 3 1 5 1 | 15 47 | (-) 1533 | -0.019261 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9724
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199093
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019027
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.6861 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1196 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1500 % / 0.7304 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.6107
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 2 | 27 | | 0.970689 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | -0.019967 |
|
|||
|
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.019275 |
|
|||
|
| 1 2 3 2 | 7 2 1 1 | 24 42 | (-) 1377 | 0.020703 |
|
|||
|
| 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | 0.018866 |
|
|||
|
| 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | -0.020781 |
|
|||
|
| 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | -0.023011 |
|
|||
|
| 4 3 2 3 | 1 1 1 1 | 16 47 | (-) 1534 | -0.019967 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9722
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199118
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018766
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.5603 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8133 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1403 % / 1.0464 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.1250
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 3 2 | 28 | | 0.976922 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.045575 |
|
|||
|
| 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.027112 |
|
|||
|
| 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | 0.025376 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9787
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198810
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021787
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1990
|
|||
|
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 0.8495497073 23.1174234916
|
|||
|
2 0.8505273533 23.1440265913
|
|||
|
3 0.9121150505 24.8199130839
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -459.400330970661059
|
|||
|
@@ 4 2 -459.399353324705487
|
|||
|
@@ 4 3 -459.337765627451802
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.1174 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9655 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0345 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6528
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 15 | | -0.696086 |
|
|||
|
| 3 2 | 1 2 | 9 | | 0.696086 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | 0.035796 |
|
|||
|
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.035796 |
|
|||
|
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.035796 |
|
|||
|
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.035796 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9870
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196942
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034840
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.1440 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.0881 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.9119 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3999
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 15 | | 0.689390 |
|
|||
|
| 3 2 | 1 2 | 9 | | 0.689390 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | -0.113922 |
|
|||
|
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.061707 |
|
|||
|
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.061707 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9855
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195026
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044325
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.8199 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1522 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.8478 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.8408
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 2 2 | 16 | | 0.696545 |
|
|||
|
| 3 2 | 2 2 | 10 | | -0.696545 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 1 | 3 2 2 4 | 28 11 | 358 | -0.038217 |
|
|||
|
| 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | 0.038217 |
|
|||
|
| 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | -0.038217 |
|
|||
|
| 3 1 1 2 | 2 7 4 2 | 11 30 | 968 | -0.038217 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9880
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197132
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033751
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3963
|
|||
|
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 0.8142565550 22.1570479628
|
|||
|
2 0.8455577622 23.0087971387
|
|||
|
3 0.8700084044 23.6741329592
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -459.435624123016510
|
|||
|
@@ 4 2 -459.404322915798161
|
|||
|
@@ 4 3 -459.379872273544549
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.1570 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3345 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0999 % / 0.5656 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.2171
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 15 | | 0.703596 |
|
|||
|
| 3 2 | 1 2 | 9 | | 0.703596 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.017180 |
|
|||
|
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.017180 |
|
|||
|
| 1 1 3 2 | 3 3 2 2 | 28 26 | (-) 853 | -0.017489 |
|
|||
|
| 1 1 3 2 | 7 7 1 2 | 24 30 | (-) 981 | -0.017489 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9956
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199333
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016316
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.0088 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.2753 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1134 % / 6.6113 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.7243
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 15 | | 0.681935 |
|
|||
|
| 3 2 | 1 2 | 9 | | -0.681935 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.201772 |
|
|||
|
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.084694 |
|
|||
|
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | 0.084694 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9925
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193158
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.051864
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.6741 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 64.2035 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.6892 % / 35.1073 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.3392
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 15 | | 0.552470 |
|
|||
|
| 3 2 | 1 2 | 9 | | -0.552470 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.509171 |
|
|||
|
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | -0.176109 |
|
|||
|
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.176109 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9653
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.160254
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.119660
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 52
|
|||
|
Number of t2 amplitudes : 2653
|
|||
|
Total number of amplitudes in ccsd : 2705
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -460.2498806779888696
|
|||
|
Iter. 1: Coupled cluster CC3 energy : -460.2521725591740847
|
|||
|
Iter. 2: Coupled cluster CC3 energy : -460.2523238314551577
|
|||
|
Iter. 3: Coupled cluster CC3 energy : -460.2523610048731939
|
|||
|
Iter. 4: Coupled cluster CC3 energy : -460.2523609618887690
|
|||
|
Iter. 5: Coupled cluster CC3 energy : -460.2523600702681392
|
|||
|
Iter. 6: Coupled cluster CC3 energy : -460.2523599182493967
|
|||
|
Iter. 7: Coupled cluster CC3 energy : -460.2523598577828920
|
|||
|
Iter. 8: Coupled cluster CC3 energy : -460.2523598613296940
|
|||
|
|
|||
|
CC3 energy converged to within 0.10D-07 is -460.252359861330
|
|||
|
Final 2-norm of the CC vector function: 1.92460589D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -460.0793236344
|
|||
|
|
|||
|
Total RSTAR energy: -460.2498806780
|
|||
|
|
|||
|
Total CC3 energy: -460.2523598613
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 2705
|
|||
|
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= 0.835713
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5223751268 14.2145502773
|
|||
|
2 0.7929700905 21.5778137983
|
|||
|
3 0.8122380116 22.1021206046
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -459.729984734522191
|
|||
|
@@ 1 2 -459.459389770878090
|
|||
|
@@ 1 3 -459.440121849691934
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.2146 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.6053 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.3947 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6642
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 33 | | 0.968109 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | 0.058477 |
|
|||
|
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.074761 |
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.072503 |
|
|||
|
| 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | -0.047220 |
|
|||
|
| 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | -0.047220 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9777
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195556
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041927
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.5778 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.3329 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.6671 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8939
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 4 | 25 | | 0.268818 |
|
|||
|
| 1 1 | 2 5 | 34 | | 0.823338 |
|
|||
|
| 2 2 | 2 2 | 45 | | 0.225898 |
|
|||
|
| 3 3 | 2 2 | 51 | | 0.225898 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.097395 |
|
|||
|
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.109541 |
|
|||
|
| 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | -0.097580 |
|
|||
|
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.109541 |
|
|||
|
| 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | -0.097580 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9512
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189032
|
|||
|
|
|||
|
Printed all double excitations greater than 0.065321
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.1021 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 62.8411 %
|
|||
|
|
|||
|
Double Excitation Contribution : 37.1589 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.3004
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 4 | 25 | | -0.606941 |
|
|||
|
| 1 1 | 2 5 | 34 | | 0.449355 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.127731 |
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | -0.130546 |
|
|||
|
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | 0.269626 |
|
|||
|
| 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | 0.218538 |
|
|||
|
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | 0.269626 |
|
|||
|
| 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | 0.218538 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9190
|
|||
|
|
|||
|
Printed all single excitations greater than 0.158545
|
|||
|
|
|||
|
Printed all double excitations greater than 0.121916
|
|||
|
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= 0.812238
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.522397 14.215141
|
|||
|
2 0.793039 21.579691
|
|||
|
3 0.812524 22.109899
|
|||
|
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= 0.812524
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.522397 14.215138
|
|||
|
2 0.793038 21.579674
|
|||
|
3 0.812522 22.109840
|
|||
|
|
|||
|
Converged root to diff. 0.000002 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -459.439838180778793
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.2151 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.6102 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.3898 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6669
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 33 | | 0.968136 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | 0.058450 |
|
|||
|
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.074673 |
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.072475 |
|
|||
|
| 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | -0.047201 |
|
|||
|
| 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | -0.047201 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9777
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195561
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041903
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.5797 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.5028 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.4972 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.9200
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 4 | 25 | | 0.266199 |
|
|||
|
| 1 1 | 2 5 | 34 | | 0.825255 |
|
|||
|
| 2 2 | 2 2 | 45 | | 0.226193 |
|
|||
|
| 3 3 | 2 2 | 51 | | 0.226193 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.096678 |
|
|||
|
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.107794 |
|
|||
|
| 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | -0.096319 |
|
|||
|
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.107794 |
|
|||
|
| 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | -0.096319 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9515
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189212
|
|||
|
|
|||
|
Printed all double excitations greater than 0.064799
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.1098 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 62.8243 %
|
|||
|
|
|||
|
Double Excitation Contribution : 37.1757 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.3000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 4 | 25 | | -0.610069 |
|
|||
|
| 1 1 | 2 5 | 34 | | 0.444463 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.127496 |
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | -0.131177 |
|
|||
|
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | 0.269119 |
|
|||
|
| 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | 0.218748 |
|
|||
|
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | 0.269119 |
|
|||
|
| 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | 0.218748 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9186
|
|||
|
|
|||
|
Printed all single excitations greater than 0.158524
|
|||
|
|
|||
|
Printed all double excitations greater than 0.121944
|
|||
|
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= 0.793038
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.522414 14.215619
|
|||
|
2 0.793093 21.581160
|
|||
|
|
|||
|
Converged root to diff. -0.000055 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -459.459266785212378
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.2156 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.6145 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.3855 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6693
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 33 | | 0.968159 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | 0.058427 |
|
|||
|
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.074598 |
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.072449 |
|
|||
|
| 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | -0.047185 |
|
|||
|
| 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | -0.047185 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9778
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195565
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041883
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.5812 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.6345 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.3655 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.9406
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 4 | 25 | | 0.264151 |
|
|||
|
| 1 1 | 2 5 | 34 | | 0.826743 |
|
|||
|
| 2 2 | 2 2 | 45 | | 0.226398 |
|
|||
|
| 3 3 | 2 2 | 51 | | 0.226398 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.096138 |
|
|||
|
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.106430 |
|
|||
|
| 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | -0.095311 |
|
|||
|
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.106430 |
|
|||
|
| 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | -0.095311 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9518
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189351
|
|||
|
|
|||
|
Printed all double excitations greater than 0.064391
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.522414
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.522643 14.221846
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.522643
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.522643 14.221844
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -459.729716701486211
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.2218 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.6663 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.3337 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6984
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 33 | | 0.968439 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | 0.058137 |
|
|||
|
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.073561 |
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.072158 |
|
|||
|
| 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | -0.046993 |
|
|||
|
| 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | -0.046993 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9779
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195618
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041635
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 5358
|
|||
|
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= 0.753038
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4459760756 12.1356263420
|
|||
|
2 0.6934417462 18.8695097837
|
|||
|
3 0.7513112779 20.4442198444
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -459.806383785716037
|
|||
|
@@ 1 2 -459.558918115107247
|
|||
|
@@ 1 3 -459.501048583423824
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.1356 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1183 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1664 % / 0.7153 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.6027
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 33 | | 0.951832 |
|
|||
|
| 1 1 | 2 5 | 34 | | 0.241906 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.021017 |
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.027842 |
|
|||
|
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.022335 |
|
|||
|
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.022335 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9832
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199116
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018780
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.8695 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1400 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1431 % / 0.7169 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.7369
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 33 | | -0.241387 |
|
|||
|
| 1 1 | 2 5 | 34 | | 0.942204 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.023560 |
|
|||
|
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.023863 |
|
|||
|
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.019132 |
|
|||
|
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | -0.023031 |
|
|||
|
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | -0.023031 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9739
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199138
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018547
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.4442 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3704 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1098 % / 0.5198 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.5635
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 4 | 25 | | -0.362547 |
|
|||
|
| 1 1 | 3 5 | 35 | | -0.199706 |
|
|||
|
| 2 2 | 1 2 | 44 | | 0.629151 |
|
|||
|
| 3 3 | 1 2 | 50 | | 0.629150 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | -0.022053 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | 0.018745 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | 0.018745 |
|
|||
|
| 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | -0.015935 |
|
|||
|
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | 0.015935 |
|
|||
|
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | -0.015935 |
|
|||
|
| 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | 0.015935 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9824
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199369
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015869
|
|||
|
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= 0.751311
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.445976 12.135623
|
|||
|
2 0.693442 18.869517
|
|||
|
3 0.751312 20.444237
|
|||
|
|
|||
|
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -459.501047948672920
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.1356 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1183 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1664 % / 0.7153 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.6027
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 33 | | 0.951833 |
|
|||
|
| 1 1 | 2 5 | 34 | | 0.241905 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.021017 |
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.027842 |
|
|||
|
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.022335 |
|
|||
|
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.022335 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9832
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199116
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018780
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.8695 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1400 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1431 % / 0.7169 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.7369
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 33 | | -0.241386 |
|
|||
|
| 1 1 | 2 5 | 34 | | 0.942205 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.023560 |
|
|||
|
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.023863 |
|
|||
|
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.019132 |
|
|||
|
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | -0.023031 |
|
|||
|
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | -0.023031 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9739
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199138
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018547
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.4442 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3704 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1098 % / 0.5198 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.5635
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 4 | 25 | | -0.362548 |
|
|||
|
| 1 1 | 3 5 | 35 | | -0.199705 |
|
|||
|
| 2 2 | 1 2 | 44 | | 0.629151 |
|
|||
|
| 3 3 | 1 2 | 50 | | 0.629150 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | -0.022053 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | 0.018745 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | 0.018745 |
|
|||
|
| 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | -0.015935 |
|
|||
|
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | 0.015935 |
|
|||
|
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | -0.015935 |
|
|||
|
| 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | 0.015935 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9824
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199369
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015869
|
|||
|
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= 0.693442
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.446004 12.136386
|
|||
|
2 0.693479 18.870513
|
|||
|
|
|||
|
Converged root to diff. -0.000037 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -459.558881244172881
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.1364 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1197 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1662 % / 0.7141 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.6112
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 33 | | 0.951841 |
|
|||
|
| 1 1 | 2 5 | 34 | | 0.241913 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.020981 |
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.027815 |
|
|||
|
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.022318 |
|
|||
|
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.022318 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9832
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199118
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018765
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.8705 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1413 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1428 % / 0.7158 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.7453
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 33 | | -0.241413 |
|
|||
|
| 1 1 | 2 5 | 34 | | 0.942208 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.023530 |
|
|||
|
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.023850 |
|
|||
|
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.019119 |
|
|||
|
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | -0.023018 |
|
|||
|
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | -0.023018 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9740
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199139
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018533
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.446004
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.446125 12.139678
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.446125
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.446125 12.139678
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -459.806234881449257
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.1397 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1261 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1652 % / 0.7087 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.6501
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 33 | | 0.951869 |
|
|||
|
| 1 1 | 2 5 | 34 | | 0.241929 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.020808 |
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.027683 |
|
|||
|
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.022251 |
|
|||
|
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.022251 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9832
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199124
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018697
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2310
|
|||
|
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= 0.819016
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3401516747 9.2559979095
|
|||
|
2 0.6074686718 16.5300634247
|
|||
|
3 0.8164814632 22.2175907961
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -459.912208186646296
|
|||
|
@@ 2 2 -459.644891189498139
|
|||
|
@@ 2 3 -459.435878398105558
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.2560 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9244 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0756 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8514
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 24 | | 0.966393 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.084002 |
|
|||
|
| 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | -0.044172 |
|
|||
|
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | 0.052393 |
|
|||
|
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | 0.041555 |
|
|||
|
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | -0.065634 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9756
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195882
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040376
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.5301 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9894 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0106 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8922
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 2 | 25 | | 0.964014 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.040160 |
|
|||
|
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | 0.052952 |
|
|||
|
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.069766 |
|
|||
|
| 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | 0.051099 |
|
|||
|
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.042809 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9711
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195948
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040053
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.2176 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.0713 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.9287 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9834
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 3 2 | 26 | | 0.963338 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.116338 |
|
|||
|
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.062355 |
|
|||
|
| 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.050609 |
|
|||
|
| 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | 0.051923 |
|
|||
|
| 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.048899 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9763
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193981
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048698
|
|||
|
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= 0.816481
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.340153 9.256036
|
|||
|
2 0.607470 16.530100
|
|||
|
3 0.816484 22.217671
|
|||
|
|
|||
|
Converged root to diff. -0.000003 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -459.435875454825464
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.2560 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9244 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0756 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8514
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 24 | | 0.966393 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.084002 |
|
|||
|
| 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | -0.044172 |
|
|||
|
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | 0.052393 |
|
|||
|
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | 0.041556 |
|
|||
|
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | -0.065634 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9756
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195882
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040376
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.5301 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9894 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0106 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8922
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 2 | 25 | | 0.964014 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.040159 |
|
|||
|
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | 0.052952 |
|
|||
|
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.069766 |
|
|||
|
| 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | 0.051099 |
|
|||
|
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.042809 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9711
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195948
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040053
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.2177 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.0713 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.9287 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9834
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 3 2 | 26 | | 0.963338 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.116338 |
|
|||
|
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.062355 |
|
|||
|
| 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.050609 |
|
|||
|
| 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | 0.051923 |
|
|||
|
| 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.048899 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9763
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193981
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048698
|
|||
|
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= 0.607470
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.340311 9.260342
|
|||
|
2 0.607631 16.534474
|
|||
|
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= 0.607631
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.340311 9.260340
|
|||
|
2 0.607631 16.534472
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -459.644729185598123
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.2603 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9640 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0360 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8761
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 24 | | 0.966633 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.082964 |
|
|||
|
| 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | -0.043992 |
|
|||
|
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | 0.052178 |
|
|||
|
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | 0.041317 |
|
|||
|
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | -0.065328 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9757
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195922
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040180
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.5345 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0229 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.9771 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9137
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 2 | 25 | | 0.964201 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | 0.052747 |
|
|||
|
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.069565 |
|
|||
|
| 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | 0.050524 |
|
|||
|
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.042559 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9704
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195983
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039885
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.340311
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.340496 9.265372
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.340496
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.340496 9.265370
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -459.911863767638067
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.2654 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0055 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.9945 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9025
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 24 | | 0.966885 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.081890 |
|
|||
|
| 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | -0.043796 |
|
|||
|
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | 0.051952 |
|
|||
|
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | 0.041070 |
|
|||
|
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | -0.064999 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9758
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195965
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039972
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 4587
|
|||
|
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= 0.792326
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3179621208 8.6521894334
|
|||
|
2 0.5748897803 15.6435466906
|
|||
|
3 0.7894479858 21.4819724558
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -459.934397740525696
|
|||
|
@@ 2 2 -459.677470081011961
|
|||
|
@@ 2 3 -459.462911875516284
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.6522 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9769 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1828 % / 0.8402 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.8360
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 24 | | 0.969738 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.037958 |
|
|||
|
| 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | 0.021567 |
|
|||
|
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.029897 |
|
|||
|
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | -0.020285 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9714
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198974
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020229
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.6435 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9884 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1777 % / 0.8339 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.8921
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 2 | 25 | | 0.969985 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.025374 |
|
|||
|
| 1 1 2 1 | 4 7 1 5 | 19 39 | (-) 1273 | 0.022169 |
|
|||
|
| 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | 0.022584 |
|
|||
|
| 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | -0.023581 |
|
|||
|
| 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | -0.025483 |
|
|||
|
| 2 2 1 2 | 2 1 4 2 | 11 44 | (-) 1430 | 0.020362 |
|
|||
|
| 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | -0.020362 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9719
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198986
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020116
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.4820 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1649 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1437 % / 1.6914 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.3140
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 3 2 | 26 | | 0.973199 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.080525 |
|
|||
|
| 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | 0.038913 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9773
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198156
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027093
|
|||
|
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= 0.789448
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.317962 8.652178
|
|||
|
2 0.574889 15.643536
|
|||
|
3 0.789449 21.482014
|
|||
|
|
|||
|
Converged root to diff. -0.000002 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -459.462910363070534
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.6522 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9769 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1828 % / 0.8402 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.8360
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 24 | | 0.969740 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.037958 |
|
|||
|
| 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | 0.021567 |
|
|||
|
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.029897 |
|
|||
|
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | -0.020285 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9714
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198974
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020229
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.6435 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9884 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1777 % / 0.8339 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.8921
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 2 | 25 | | 0.969987 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.025373 |
|
|||
|
| 1 1 2 1 | 4 7 1 5 | 19 39 | (-) 1273 | 0.022169 |
|
|||
|
| 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | 0.022583 |
|
|||
|
| 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | -0.023581 |
|
|||
|
| 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | -0.025483 |
|
|||
|
| 2 2 1 2 | 2 1 4 2 | 11 44 | (-) 1430 | 0.020362 |
|
|||
|
| 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | -0.020362 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9719
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198986
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020116
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.4820 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1649 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1437 % / 1.6914 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.3140
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 3 2 | 26 | | 0.973200 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.080525 |
|
|||
|
| 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | 0.038913 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9773
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198156
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027093
|
|||
|
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= 0.574889
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.318098 8.655891
|
|||
|
2 0.575026 15.647260
|
|||
|
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= 0.575026
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.318098 8.655892
|
|||
|
2 0.575026 15.647260
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -459.677333620197373
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.6559 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9864 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1813 % / 0.8323 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.8821
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 24 | | 0.969837 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.037470 |
|
|||
|
| 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | 0.021476 |
|
|||
|
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.029757 |
|
|||
|
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | -0.020171 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9715
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198984
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020136
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.6473 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9994 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1753 % / 0.8253 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.9470
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 2 | 25 | | 0.970065 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.024746 |
|
|||
|
| 1 1 2 1 | 4 7 1 5 | 19 39 | (-) 1273 | 0.022071 |
|
|||
|
| 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | 0.022256 |
|
|||
|
| 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | -0.023357 |
|
|||
|
| 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | -0.025311 |
|
|||
|
| 2 2 1 2 | 2 1 4 2 | 11 44 | (-) 1430 | 0.020338 |
|
|||
|
| 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | -0.020338 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9719
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198997
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020006
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.318098
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.318246 8.659903
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.318246
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.318246 8.659903
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -459.934114255899033
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.6599 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9957 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1799 % / 0.8245 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.9282
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 24 | | 0.969934 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.037003 |
|
|||
|
| 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | 0.021379 |
|
|||
|
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.029621 |
|
|||
|
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | -0.020059 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9715
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198993
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020043
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2310
|
|||
|
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= 0.819016
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3401516747 9.2559979095
|
|||
|
2 0.6074686718 16.5300634247
|
|||
|
3 0.8164814632 22.2175907961
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -459.912208186646296
|
|||
|
@@ 3 2 -459.644891189498139
|
|||
|
@@ 3 3 -459.435878398105558
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.2560 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9244 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0756 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8514
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 26 | | 0.966393 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.065634 |
|
|||
|
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.084002 |
|
|||
|
| 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.044172 |
|
|||
|
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | 0.041555 |
|
|||
|
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | 0.052393 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9756
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195882
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040376
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.5301 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9894 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0106 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8922
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 2 | 27 | | 0.964014 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.040160 |
|
|||
|
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | 0.052952 |
|
|||
|
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.069766 |
|
|||
|
| 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | 0.051099 |
|
|||
|
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.042809 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9711
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195948
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040053
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.2176 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.0713 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.9287 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9834
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 3 2 | 28 | | 0.963338 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.116338 |
|
|||
|
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.062355 |
|
|||
|
| 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | 0.051923 |
|
|||
|
| 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.048899 |
|
|||
|
| 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | -0.050609 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9763
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193981
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048698
|
|||
|
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= 0.816481
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.340153 9.256036
|
|||
|
2 0.607470 16.530100
|
|||
|
3 0.816484 22.217671
|
|||
|
|
|||
|
Converged root to diff. -0.000003 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -459.435875454825464
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.2560 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9244 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0756 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8514
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 26 | | 0.966393 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.065634 |
|
|||
|
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.084002 |
|
|||
|
| 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.044172 |
|
|||
|
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | 0.041556 |
|
|||
|
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | 0.052393 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9756
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195882
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040376
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.5301 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9894 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0106 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8922
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 2 | 27 | | 0.964014 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.040159 |
|
|||
|
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | 0.052952 |
|
|||
|
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.069766 |
|
|||
|
| 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | 0.051099 |
|
|||
|
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.042809 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9711
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195948
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040053
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.2177 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.0713 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.9287 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9834
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 3 2 | 28 | | 0.963338 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.116338 |
|
|||
|
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.062355 |
|
|||
|
| 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | 0.051923 |
|
|||
|
| 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.048899 |
|
|||
|
| 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | -0.050609 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9763
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193981
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048698
|
|||
|
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= 0.607470
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.340311 9.260342
|
|||
|
2 0.607631 16.534474
|
|||
|
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= 0.607631
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.340311 9.260340
|
|||
|
2 0.607631 16.534472
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -459.644729185598123
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.2603 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9640 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0360 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8761
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 26 | | 0.966633 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.065328 |
|
|||
|
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.082964 |
|
|||
|
| 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.043992 |
|
|||
|
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | 0.041317 |
|
|||
|
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | 0.052178 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9757
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195922
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040180
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.5345 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0229 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.9771 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9137
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 2 | 27 | | 0.964201 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | 0.052747 |
|
|||
|
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.069565 |
|
|||
|
| 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | 0.050524 |
|
|||
|
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.042559 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9704
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195983
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039885
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.340311
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.340496 9.265372
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.340496
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.340496 9.265370
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -459.911863767638067
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.2654 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0055 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.9945 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9025
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 26 | | 0.966885 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.064999 |
|
|||
|
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.081890 |
|
|||
|
| 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.043796 |
|
|||
|
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | 0.041070 |
|
|||
|
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | 0.051952 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9758
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195965
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039972
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 4587
|
|||
|
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= 0.792326
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3179621208 8.6521894334
|
|||
|
2 0.5748897803 15.6435466906
|
|||
|
3 0.7894479858 21.4819724557
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -459.934397740525696
|
|||
|
@@ 3 2 -459.677470081011961
|
|||
|
@@ 3 3 -459.462911875516284
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.6522 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9769 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1828 % / 0.8402 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.8360
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 26 | | 0.969738 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.037958 |
|
|||
|
| 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.021567 |
|
|||
|
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | -0.020285 |
|
|||
|
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.029897 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9714
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198974
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020229
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.6435 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9884 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1777 % / 0.8339 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.8921
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 2 | 27 | | 0.969985 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | -0.020362 |
|
|||
|
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.025374 |
|
|||
|
| 1 2 3 2 | 7 2 1 1 | 24 42 | (-) 1377 | 0.022169 |
|
|||
|
| 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | 0.022584 |
|
|||
|
| 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | -0.023581 |
|
|||
|
| 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | -0.025483 |
|
|||
|
| 4 3 2 3 | 1 1 1 1 | 16 47 | (-) 1534 | -0.020362 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9719
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198986
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020116
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.4820 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1649 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1437 % / 1.6914 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.3140
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 3 2 | 28 | | 0.973199 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.080525 |
|
|||
|
| 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.038913 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9773
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198156
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027093
|
|||
|
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= 0.789448
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.317962 8.652178
|
|||
|
2 0.574889 15.643536
|
|||
|
3 0.789449 21.482014
|
|||
|
|
|||
|
Converged root to diff. -0.000002 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -459.462910363070534
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.6522 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9769 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1828 % / 0.8402 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.8360
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 26 | | 0.969740 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.037958 |
|
|||
|
| 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.021567 |
|
|||
|
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | -0.020285 |
|
|||
|
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.029897 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9714
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198974
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020229
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.6435 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9884 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1777 % / 0.8339 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.8921
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 2 | 27 | | 0.969987 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | -0.020362 |
|
|||
|
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.025373 |
|
|||
|
| 1 2 3 2 | 7 2 1 1 | 24 42 | (-) 1377 | 0.022169 |
|
|||
|
| 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | 0.022583 |
|
|||
|
| 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | -0.023581 |
|
|||
|
| 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | -0.025483 |
|
|||
|
| 4 3 2 3 | 1 1 1 1 | 16 47 | (-) 1534 | -0.020362 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9719
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198986
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020116
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.4820 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1649 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1437 % / 1.6914 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.3140
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 3 2 | 28 | | 0.973200 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.080525 |
|
|||
|
| 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.038913 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9773
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198156
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027093
|
|||
|
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= 0.574889
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.318098 8.655891
|
|||
|
2 0.575026 15.647260
|
|||
|
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= 0.575026
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.318098 8.655892
|
|||
|
2 0.575026 15.647260
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -459.677333620197373
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.6559 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9864 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1813 % / 0.8323 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.8821
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 26 | | 0.969837 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.037470 |
|
|||
|
| 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.021476 |
|
|||
|
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | -0.020171 |
|
|||
|
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.029757 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9715
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198984
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020136
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.6473 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9994 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1753 % / 0.8253 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.9470
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 2 | 27 | | 0.970065 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | -0.020338 |
|
|||
|
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.024746 |
|
|||
|
| 1 2 3 2 | 7 2 1 1 | 24 42 | (-) 1377 | 0.022071 |
|
|||
|
| 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | 0.022256 |
|
|||
|
| 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | -0.023357 |
|
|||
|
| 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | -0.025311 |
|
|||
|
| 4 3 2 3 | 1 1 1 1 | 16 47 | (-) 1534 | -0.020338 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9719
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198997
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020006
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.318098
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.318246 8.659903
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.318246
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.318246 8.659903
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -459.934114255899033
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.6599 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9957 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1799 % / 0.8245 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.9282
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 26 | | 0.969934 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.037003 |
|
|||
|
| 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.021379 |
|
|||
|
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | -0.020059 |
|
|||
|
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.029621 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9715
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198993
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020043
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1990
|
|||
|
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= 0.912115
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8241844365 22.4271993622
|
|||
|
2 0.8472682048 23.0553406501
|
|||
|
3 0.8540480009 23.2398282857
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -459.428175424803669
|
|||
|
@@ 4 2 -459.405091656515822
|
|||
|
@@ 4 3 -459.398311860450121
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.4272 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 14.3203 %
|
|||
|
|
|||
|
Double Excitation Contribution : 85.6797 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4088
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 15 | | -0.261345 |
|
|||
|
| 3 2 | 1 2 | 9 | | -0.261345 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.811614 |
|
|||
|
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.265876 |
|
|||
|
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | 0.265876 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9678
|
|||
|
|
|||
|
Printed all single excitations greater than 0.075684
|
|||
|
|
|||
|
Printed all double excitations greater than 0.185127
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.0553 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.7665 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.2335 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4705
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 15 | | -0.695334 |
|
|||
|
| 3 2 | 1 2 | 9 | | 0.695334 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | 0.036362 |
|
|||
|
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.036362 |
|
|||
|
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.036362 |
|
|||
|
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.036362 |
|
|||
|
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.036161 |
|
|||
|
| 1 1 3 2 | 3 3 2 2 | 28 26 | 853 | -0.036161 |
|
|||
|
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.036161 |
|
|||
|
| 1 1 3 2 | 7 7 1 2 | 24 30 | 981 | -0.036161 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9887
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196740
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035964
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.2398 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 84.9218 %
|
|||
|
|
|||
|
Double Excitation Contribution : 15.0782 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.3732
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 15 | | 0.650648 |
|
|||
|
| 3 2 | 1 2 | 9 | | 0.650648 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.329662 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9774
|
|||
|
|
|||
|
Printed all single excitations greater than 0.184306
|
|||
|
|
|||
|
Printed all double excitations greater than 0.077661
|
|||
|
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= 0.854048
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.826106 22.479482
|
|||
|
2 0.847318 23.056693
|
|||
|
3 0.854459 23.251022
|
|||
|
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= 0.854459
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.826093 22.479125
|
|||
|
2 0.847318 23.056684
|
|||
|
3 0.854456 23.250941
|
|||
|
|
|||
|
Converged root to diff. 0.000003 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -459.397903483485493
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.4791 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 16.3588 %
|
|||
|
|
|||
|
Double Excitation Contribution : 83.6412 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4422
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 15 | | -0.280117 |
|
|||
|
| 3 2 | 1 2 | 9 | | -0.280117 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.799991 |
|
|||
|
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.264542 |
|
|||
|
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | 0.264542 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9679
|
|||
|
|
|||
|
Printed all single excitations greater than 0.080892
|
|||
|
|
|||
|
Printed all double excitations greater than 0.182911
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.0567 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.7706 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.2294 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4741
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 15 | | -0.695349 |
|
|||
|
| 3 2 | 1 2 | 9 | | 0.695349 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | 0.036356 |
|
|||
|
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.036356 |
|
|||
|
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.036356 |
|
|||
|
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.036356 |
|
|||
|
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.036132 |
|
|||
|
| 1 1 3 2 | 3 3 2 2 | 28 26 | 853 | -0.036132 |
|
|||
|
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.036132 |
|
|||
|
| 1 1 3 2 | 7 7 1 2 | 24 30 | 981 | -0.036132 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9887
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196744
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035941
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.2509 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 83.2192 %
|
|||
|
|
|||
|
Double Excitation Contribution : 16.7808 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.2269
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 15 | | 0.643948 |
|
|||
|
| 3 2 | 1 2 | 9 | | 0.643948 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.350367 |
|
|||
|
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.082954 |
|
|||
|
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | 0.082954 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9828
|
|||
|
|
|||
|
Printed all single excitations greater than 0.182449
|
|||
|
|
|||
|
Printed all double excitations greater than 0.081929
|
|||
|
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= 0.847318
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.826318 22.485265
|
|||
|
2 0.847323 23.056835
|
|||
|
|
|||
|
Converged root to diff. -0.000006 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -459.405036731507607
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.4853 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 16.6227 %
|
|||
|
|
|||
|
Double Excitation Contribution : 83.3773 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4465
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 15 | | -0.282433 |
|
|||
|
| 3 2 | 1 2 | 9 | | -0.282433 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.798503 |
|
|||
|
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.264334 |
|
|||
|
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | 0.264334 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9679
|
|||
|
|
|||
|
Printed all single excitations greater than 0.081542
|
|||
|
|
|||
|
Printed all double excitations greater than 0.182622
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.0568 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.7706 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.2294 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4741
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 15 | | -0.695349 |
|
|||
|
| 3 2 | 1 2 | 9 | | 0.695349 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | 0.036356 |
|
|||
|
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.036356 |
|
|||
|
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.036356 |
|
|||
|
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.036356 |
|
|||
|
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.036132 |
|
|||
|
| 1 1 3 2 | 3 3 2 2 | 28 26 | 853 | -0.036132 |
|
|||
|
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.036132 |
|
|||
|
| 1 1 3 2 | 7 7 1 2 | 24 30 | 981 | -0.036132 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9887
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196744
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035941
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.826318
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.826970 22.503002
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.826970
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.826950 22.502464
|
|||
|
|
|||
|
Converged root to diff. 0.000020 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -459.425409515979425
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.5025 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 17.4267 %
|
|||
|
|
|||
|
Double Excitation Contribution : 82.5733 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4594
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 15 | | -0.289432 |
|
|||
|
| 3 2 | 1 2 | 9 | | -0.289432 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.793957 |
|
|||
|
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.263683 |
|
|||
|
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | 0.263683 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9680
|
|||
|
|
|||
|
Printed all single excitations greater than 0.083491
|
|||
|
|
|||
|
Printed all double excitations greater than 0.181740
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3963
|
|||
|
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= 0.870008
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.7723522590 21.0167740655
|
|||
|
2 0.8119166498 22.0933759043
|
|||
|
3 0.8505450374 23.1445077998
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -459.480007602315482
|
|||
|
@@ 4 2 -459.440443211523188
|
|||
|
@@ 4 3 -459.401814823957181
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.0168 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 6.3367 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.6934 % / 92.9699 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2601
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 15 | | -0.163152 |
|
|||
|
| 2 3 | 2 2 | 16 | | -0.070676 |
|
|||
|
| 3 2 | 1 2 | 9 | | 0.163152 |
|
|||
|
| 3 2 | 2 2 | 10 | | 0.070676 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.853885 |
|
|||
|
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | -0.269190 |
|
|||
|
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.269190 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9681
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.050346
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.193560
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.0934 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2802 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1028 % / 0.6171 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.7439
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 15 | | 0.703385 |
|
|||
|
| 3 2 | 1 2 | 9 | | 0.703385 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.017464 |
|
|||
|
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.017464 |
|
|||
|
| 1 1 3 2 | 3 3 2 2 | 28 26 | (-) 853 | -0.019054 |
|
|||
|
| 1 1 3 2 | 7 7 1 2 | 24 30 | (-) 981 | -0.019054 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9954
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199279
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016969
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.1445 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6653 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2584 % / 1.0763 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.5979
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 15 | | 0.702264 |
|
|||
|
| 3 2 | 1 2 | 9 | | -0.702264 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.056937 |
|
|||
|
| 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | 0.037464 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9955
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198661
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023106
|
|||
|
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= 0.850545
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.773119 21.037625
|
|||
|
2 0.811929 22.093707
|
|||
|
3 0.850572 23.145248
|
|||
|
|
|||
|
Converged root to diff. -0.000027 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -459.401787628736599
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.0376 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 6.4772 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.6936 % / 92.8292 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2632
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 15 | | -0.165193 |
|
|||
|
| 2 3 | 2 2 | 16 | | -0.070901 |
|
|||
|
| 3 2 | 1 2 | 9 | | 0.165193 |
|
|||
|
| 3 2 | 2 2 | 10 | | 0.070901 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.852828 |
|
|||
|
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | -0.269513 |
|
|||
|
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.269513 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9681
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.050901
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.193414
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.0937 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2802 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1028 % / 0.6171 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.7439
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 15 | | 0.703385 |
|
|||
|
| 3 2 | 1 2 | 9 | | 0.703385 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.017464 |
|
|||
|
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.017464 |
|
|||
|
| 1 1 3 2 | 3 3 2 2 | 28 26 | (-) 853 | -0.019054 |
|
|||
|
| 1 1 3 2 | 7 7 1 2 | 24 30 | (-) 981 | -0.019054 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9954
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199279
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016969
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.1452 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6587 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2590 % / 1.0823 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.5765
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 15 | | 0.702240 |
|
|||
|
| 3 2 | 1 2 | 9 | | -0.702240 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.057438 |
|
|||
|
| 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | 0.037540 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9955
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198654
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023163
|
|||
|
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= 0.811929
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.774599 21.077899
|
|||
|
2 0.811953 22.094352
|
|||
|
|
|||
|
Converged root to diff. -0.000024 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -459.440407336883311
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.0779 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 6.7636 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.6940 % / 92.5424 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2693
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 15 | | -0.169201 |
|
|||
|
| 2 3 | 2 2 | 16 | | -0.071532 |
|
|||
|
| 3 2 | 1 2 | 9 | | 0.169201 |
|
|||
|
| 3 2 | 2 2 | 10 | | 0.071532 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.850743 |
|
|||
|
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | -0.270073 |
|
|||
|
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.270073 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9681
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.052014
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.193118
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.0944 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2802 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1028 % / 0.6171 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.7439
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 15 | | 0.703385 |
|
|||
|
| 3 2 | 1 2 | 9 | | 0.703385 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.017464 |
|
|||
|
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.017464 |
|
|||
|
| 1 1 3 2 | 3 3 2 2 | 28 26 | (-) 853 | -0.019054 |
|
|||
|
| 1 1 3 2 | 7 7 1 2 | 24 30 | (-) 981 | -0.019054 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9954
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199279
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016969
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.774599
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.775976 21.115391
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.775976
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.775930 21.114119
|
|||
|
|
|||
|
Converged root to diff. 0.000047 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -459.476430259937160
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.1141 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 7.0430 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.6941 % / 92.2629 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2753
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 15 | | -0.173072 |
|
|||
|
| 2 3 | 2 2 | 16 | | -0.072023 |
|
|||
|
| 3 2 | 1 2 | 9 | | 0.173072 |
|
|||
|
| 3 2 | 2 2 | 10 | | 0.072023 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.848735 |
|
|||
|
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | -0.270583 |
|
|||
|
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.270583 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9680
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.053077
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.192828
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -460.0793236344
|
|||
|
Total MP2 energy: -460.2348848981
|
|||
|
Total CC2 energy: -460.2352861022
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.5290639 | 14.39656 | 116116.103 | 97.52 |
|
|||
|
| ^1A1 | 2 | 0.8057188 | 21.92473 | 176834.845 | 97.78 |
|
|||
|
| ^1A1 | 3 | 0.8578462 | 23.34318 | 188275.486 | 98.69 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.4496186 | 12.23474 | 98679.872 | 99.44 |
|
|||
|
| ^3A1 | 2 | 0.6985849 | 19.00946 | 153321.666 | 99.49 |
|
|||
|
| ^3A1 | 3 | 0.7563794 | 20.58213 | 166006.084 | 99.75 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.3455297 | 9.40234 | 75834.993 | 97.64 |
|
|||
|
| ^1B1 | 2 | 0.6149152 | 16.73269 | 134958.285 | 97.77 |
|
|||
|
| ^1B1 | 3 | 0.8290167 | 22.55869 | 181948.132 | 97.89 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.3216522 | 8.75260 | 70594.493 | 99.33 |
|
|||
|
| ^3B1 | 2 | 0.5801384 | 15.78637 | 127325.651 | 99.37 |
|
|||
|
| ^3B1 | 3 | 0.8005770 | 21.78481 | 175706.343 | 99.45 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.3455297 | 9.40234 | 75834.993 | 97.64 |
|
|||
|
| ^1B2 | 2 | 0.6149152 | 16.73269 | 134958.285 | 97.77 |
|
|||
|
| ^1B2 | 3 | 0.8290167 | 22.55869 | 181948.132 | 97.89 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.3216522 | 8.75260 | 70594.493 | 99.33 |
|
|||
|
| ^3B2 | 2 | 0.5801384 | 15.78637 | 127325.651 | 99.37 |
|
|||
|
| ^3B2 | 3 | 0.8005770 | 21.78481 | 175706.343 | 99.45 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.8570813 | 23.32237 | 188107.598 | 98.53 |
|
|||
|
| ^1A2 | 2 | 0.8578463 | 23.34318 | 188275.496 | 98.53 |
|
|||
|
| ^1A2 | 3 | 0.9183874 | 24.99059 | 201562.745 | 98.57 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.8188587 | 22.28228 | 179718.705 | 99.62 |
|
|||
|
| ^3A2 | 2 | 0.8599544 | 23.40055 | 188738.184 | 99.56 |
|
|||
|
| ^3A2 | 3 | 0.9240562 | 25.14485 | 202806.887 | 99.60 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -459.7062222026
|
|||
|
2 ^1A1 -459.4295672567
|
|||
|
3 ^1A1 -459.3774398624
|
|||
|
1 ^3A1 -459.7856675205
|
|||
|
2 ^3A1 -459.5367011862
|
|||
|
3 ^3A1 -459.4789067237
|
|||
|
1 ^1B1 -459.8897564489
|
|||
|
2 ^1B1 -459.6203709070
|
|||
|
3 ^1B1 -459.4062694063
|
|||
|
1 ^3B1 -459.9136339229
|
|||
|
2 ^3B1 -459.6551477434
|
|||
|
3 ^3B1 -459.4347090906
|
|||
|
1 ^1B2 -459.8897564489
|
|||
|
2 ^1B2 -459.6203709070
|
|||
|
3 ^1B2 -459.4062694063
|
|||
|
1 ^3B2 -459.9136339229
|
|||
|
2 ^3B2 -459.6551477434
|
|||
|
3 ^3B2 -459.4347090906
|
|||
|
1 ^1A2 -459.3782048162
|
|||
|
2 ^1A2 -459.3774398145
|
|||
|
3 ^1A2 -459.3168986539
|
|||
|
1 ^3A2 -459.4164274236
|
|||
|
2 ^3A2 -459.3753316538
|
|||
|
3 ^3A2 -459.3112299254
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -460.0793236344
|
|||
|
Total RSTAR energy: -460.2352861022
|
|||
|
Total CCSD energy: -460.2498806780
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.5242319 | 14.26508 | 115055.606 | 96.14 |
|
|||
|
| ^1A1 | 2 | 0.7969090 | 21.68500 | 174901.314 | 94.90 |
|
|||
|
| ^1A1 | 3 | 0.8357132 | 22.74091 | 183417.854 | 73.88 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.4467041 | 12.15544 | 98040.216 | 99.20 |
|
|||
|
| ^3A1 | 2 | 0.6946114 | 18.90134 | 152449.589 | 99.22 |
|
|||
|
| ^3A1 | 3 | 0.7530375 | 20.49119 | 165272.632 | 99.45 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.3420322 | 9.30717 | 75067.393 | 96.43 |
|
|||
|
| ^1B1 | 2 | 0.6094857 | 16.58495 | 133766.639 | 96.42 |
|
|||
|
| ^1B1 | 3 | 0.8190158 | 22.28655 | 179753.181 | 95.42 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.3193722 | 8.69056 | 70094.090 | 99.09 |
|
|||
|
| ^3B1 | 2 | 0.5764531 | 15.68609 | 126516.834 | 99.12 |
|
|||
|
| ^3B1 | 3 | 0.7923261 | 21.56029 | 173895.476 | 98.81 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.3420322 | 9.30717 | 75067.393 | 96.43 |
|
|||
|
| ^1B2 | 2 | 0.6094857 | 16.58495 | 133766.639 | 96.42 |
|
|||
|
| ^1B2 | 3 | 0.8190158 | 22.28655 | 179753.181 | 95.42 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.3193722 | 8.69056 | 70094.090 | 99.09 |
|
|||
|
| ^3B2 | 2 | 0.5764531 | 15.68609 | 126516.834 | 99.12 |
|
|||
|
| ^3B2 | 3 | 0.7923261 | 21.56029 | 173895.476 | 98.81 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.8495497 | 23.11742 | 186454.607 | 96.97 |
|
|||
|
| ^1A2 | 2 | 0.8505274 | 23.14403 | 186669.176 | 95.09 |
|
|||
|
| ^1A2 | 3 | 0.9121151 | 24.81991 | 200186.113 | 97.15 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.8142566 | 22.15705 | 178708.656 | 99.33 |
|
|||
|
| ^3A2 | 2 | 0.8455578 | 23.00880 | 185578.476 | 93.28 |
|
|||
|
| ^3A2 | 3 | 0.8700084 | 23.67413 | 190944.772 | 64.20 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -459.7256487591
|
|||
|
2 ^1A1 -459.4529716477
|
|||
|
3 ^1A1 -459.4141674345
|
|||
|
1 ^3A1 -459.8031765809
|
|||
|
2 ^3A1 -459.5552692354
|
|||
|
3 ^3A1 -459.4968431493
|
|||
|
1 ^1B1 -459.9078484639
|
|||
|
2 ^1B1 -459.6403950194
|
|||
|
3 ^1B1 -459.4308649136
|
|||
|
1 ^3B1 -459.9305085000
|
|||
|
2 ^3B1 -459.6734275625
|
|||
|
3 ^3B1 -459.4575545829
|
|||
|
1 ^1B2 -459.9078484639
|
|||
|
2 ^1B2 -459.6403950194
|
|||
|
3 ^1B2 -459.4308649136
|
|||
|
1 ^3B2 -459.9305085000
|
|||
|
2 ^3B2 -459.6734275625
|
|||
|
3 ^3B2 -459.4575545829
|
|||
|
1 ^1A2 -459.4003309707
|
|||
|
2 ^1A2 -459.3993533247
|
|||
|
3 ^1A2 -459.3377656275
|
|||
|
1 ^3A2 -459.4356241230
|
|||
|
2 ^3A2 -459.4043229158
|
|||
|
3 ^3A2 -459.3798722735
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -460.0793236344
|
|||
|
Total RSTAR energy: -460.2498806780
|
|||
|
Total CC3 energy: -460.2523598613
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.5226432 | 14.22184 | 114706.914 | 95.67 |
|
|||
|
| ^1A1 | 2 | 0.7930931 | 21.58116 | 174063.809 | 89.63 |
|
|||
|
| ^1A1 | 3 | 0.8125217 | 22.10984 | 178327.895 | 62.82 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.4461250 | 12.13968 | 97913.115 | 99.13 |
|
|||
|
| ^3A1 | 2 | 0.6934786 | 18.87051 | 152200.962 | 99.14 |
|
|||
|
| ^3A1 | 3 | 0.7513119 | 20.44424 | 164893.904 | 99.37 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.3404961 | 9.26537 | 74730.254 | 96.01 |
|
|||
|
| ^1B1 | 2 | 0.6076307 | 16.53447 | 133359.517 | 96.02 |
|
|||
|
| ^1B1 | 3 | 0.8164844 | 22.21767 | 179197.612 | 94.07 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.3182456 | 8.65990 | 69846.836 | 99.00 |
|
|||
|
| ^3B1 | 2 | 0.5750262 | 15.64726 | 126203.671 | 99.00 |
|
|||
|
| ^3B1 | 3 | 0.7894495 | 21.48201 | 173264.136 | 98.16 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.3404961 | 9.26537 | 74730.254 | 96.01 |
|
|||
|
| ^1B2 | 2 | 0.6076307 | 16.53447 | 133359.517 | 96.02 |
|
|||
|
| ^1B2 | 3 | 0.8164844 | 22.21767 | 179197.612 | 94.07 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.3182456 | 8.65990 | 69846.836 | 99.00 |
|
|||
|
| ^3B2 | 2 | 0.5750262 | 15.64726 | 126203.671 | 99.00 |
|
|||
|
| ^3B2 | 3 | 0.7894495 | 21.48201 | 173264.136 | 98.16 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.8269503 | 22.50246 | 181494.621 | 17.43 |
|
|||
|
| ^1A2 | 2 | 0.8473231 | 23.05684 | 185965.930 | 96.77 |
|
|||
|
| ^1A2 | 3 | 0.8544564 | 23.25094 | 187531.497 | 83.22 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.7759296 | 21.11412 | 170296.862 | 7.04 |
|
|||
|
| ^3A2 | 2 | 0.8119525 | 22.09435 | 178202.979 | 99.28 |
|
|||
|
| ^3A2 | 3 | 0.8505722 | 23.14525 | 186679.025 | 98.66 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -459.7297167015
|
|||
|
2 ^1A1 -459.4592667852
|
|||
|
3 ^1A1 -459.4398381808
|
|||
|
1 ^3A1 -459.8062348814
|
|||
|
2 ^3A1 -459.5588812442
|
|||
|
3 ^3A1 -459.5010479487
|
|||
|
1 ^1B1 -459.9118637676
|
|||
|
2 ^1B1 -459.6447291856
|
|||
|
3 ^1B1 -459.4358754548
|
|||
|
1 ^3B1 -459.9341142559
|
|||
|
2 ^3B1 -459.6773336202
|
|||
|
3 ^3B1 -459.4629103631
|
|||
|
1 ^1B2 -459.9118637676
|
|||
|
2 ^1B2 -459.6447291856
|
|||
|
3 ^1B2 -459.4358754548
|
|||
|
1 ^3B2 -459.9341142559
|
|||
|
2 ^3B2 -459.6773336202
|
|||
|
3 ^3B2 -459.4629103631
|
|||
|
1 ^1A2 -459.4254095160
|
|||
|
2 ^1A2 -459.4050367315
|
|||
|
3 ^1A2 -459.3979034835
|
|||
|
1 ^3A2 -459.4764302599
|
|||
|
2 ^3A2 -459.4404073369
|
|||
|
3 ^3A2 -459.4017876287
|
|||
|
|
|||
|
1 a.u. = 27.21138 eV.
|
|||
|
1 a.u. = 219474.62934 cm-1.
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* END OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
CPU and wall time for CC : 403.391 125.502
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Thu Jan 16 08:19:02 2020
|
|||
|
Host name : nazare094.cluster
|
|||
|
|
|||
|
|
|||
|
.-------------------------------------.
|
|||
|
| End of Coupled Cluster Section (CC) |
|
|||
|
`-------------------------------------'
|
|||
|
|
|||
|
Total CPU time used in DALTON: 6 minutes 44 seconds
|
|||
|
Total wall time used in DALTON: 2 minutes 6 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Thu Jan 16 08:19:02 2020
|
|||
|
Host name : nazare094.cluster
|