8188 lines
337 KiB
Plaintext
8188 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) : Wed Oct 9 17:19:33 2019
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Host name : nazare086.cluster
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* Work memory size : 6400000000 = 47.684 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/LIH/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
|
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| ibraries_2018.3.222/linux/bin/intel64/icpc
|
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C++ compiler version | icpc (ICC) 18.0.3 20180410
|
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Static linking | ON
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Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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Git branch | master
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Configuration time | 2018-07-26 15:11:23.544354
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Content of the .dal input file
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----------------------------------
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**DALTON INPUT
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.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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.DEROVL
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.DERHAM
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**WAVE FUNCTIONS
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.CC
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*CC INP
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.CC2
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.CCSD
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.CC3
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*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=3.0 Atoms=1
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Li 0.0000000 0.0000000000 0.000
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Charge=1.0 Atoms=1
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H 0.00000000 0.0000000000 1.900
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*******************************************************************
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*********** Output from DALTON general input processing ***********
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*******************************************************************
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--------------------------------------------------------------------------------
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Overall default print level: 0
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Print level for DALTON.STAT: 1
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HERMIT 1- and 2-electron integral sections will be executed
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"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
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--------------------------------------------------------------------------------
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****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: CO/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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Atomic type no. 1
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--------------------
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Nuclear charge: 3.00000
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Number of symmetry independent centers: 1
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 3 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
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Atomic type no. 2
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--------------------
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Nuclear charge: 1.00000
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Number of symmetry independent centers: 1
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 1 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
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SYMADD: Requested addition of symmetry
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--------------------------------------
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Symmetry test threshold: 5.00E-06
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@ The molecule is centered at center of mass and rotated
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@ so principal axes of inertia are along coordinate axes.
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Symmetry class found: C(oo,v)
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|
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Symmetry Independent Centres
|
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----------------------------
|
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3 : 0.00000000 0.00000000 -0.23864757 Isotope 1
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1 : 0.00000000 0.00000000 1.66135243 Isotope 1
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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)
|
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@ 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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|
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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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|
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|
| E C2z Oxz Oyz
|
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-----+--------------------
|
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E | E C2z Oxz Oyz
|
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C2z | C2z E Oyz Oxz
|
|||
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Oxz | Oxz Oyz E C2z
|
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Oyz | Oyz Oxz C2z E
|
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|
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* Character table
|
|||
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|
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|
| E C2z Oxz Oyz
|
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|
-----+--------------------
|
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A1 | 1 1 1 1
|
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B1 | 1 -1 1 -1
|
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B2 | 1 -1 -1 1
|
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A2 | 1 1 -1 -1
|
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|
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* Direct product table
|
|||
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|
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| A1 B1 B2 A2
|
|||
|
-----+--------------------
|
|||
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A1 | A1 B1 B2 A2
|
|||
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B1 | B1 A1 A2 B2
|
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B2 | B2 A2 A1 B1
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A2 | A2 B2 B1 A1
|
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|
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|
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Isotopic Masses
|
|||
|
---------------
|
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|
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|
Li 7.016005
|
|||
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H 1.007825
|
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|
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Total mass: 8.023830 amu
|
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Natural abundance: 92.486 %
|
|||
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|
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Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
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|
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|
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Atoms and basis sets
|
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--------------------
|
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|
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|
Number of atom types : 2
|
|||
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Total number of atoms: 2
|
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|
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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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Li 1 3.0000 27 15 [9s4p1d|3s2p1d]
|
|||
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H 1 1.0000 7 5 [4s1p|2s1p]
|
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|
----------------------------------------------------------------------
|
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|
total: 2 4.0000 34 20
|
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----------------------------------------------------------------------
|
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|
Cartesian basis used.
|
|||
|
(Note that d, f, ... atomic GTOs are not all normalized.)
|
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|
|||
|
Threshold for neglecting AO integrals: 1.00D-12
|
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|
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|
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|
Cartesian Coordinates (a.u.)
|
|||
|
----------------------------
|
|||
|
|
|||
|
Total number of coordinates: 6
|
|||
|
Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.2386475661
|
|||
|
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.6613524339
|
|||
|
|
|||
|
|
|||
|
Symmetry Coordinates
|
|||
|
--------------------
|
|||
|
|
|||
|
Number of coordinates in each symmetry: 2 2 2 0
|
|||
|
|
|||
|
Symmetry A1 ( 1)
|
|||
|
|
|||
|
1 Li z 3
|
|||
|
2 H z 6
|
|||
|
|
|||
|
Symmetry B1 ( 2)
|
|||
|
|
|||
|
3 Li x 1
|
|||
|
4 H x 4
|
|||
|
|
|||
|
Symmetry B2 ( 3)
|
|||
|
|
|||
|
5 Li y 2
|
|||
|
6 H y 5
|
|||
|
|
|||
|
|
|||
|
Interatomic separations (in Angstrom):
|
|||
|
--------------------------------------
|
|||
|
|
|||
|
Li H
|
|||
|
------ ------
|
|||
|
Li : 0.000000
|
|||
|
H : 1.005437 0.000000
|
|||
|
|
|||
|
|
|||
|
Max interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr)
|
|||
|
between atoms 2 and 1, "H " and "Li ".
|
|||
|
|
|||
|
Min HX interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr)
|
|||
|
|
|||
|
|
|||
|
Bond distances (Angstrom):
|
|||
|
--------------------------
|
|||
|
|
|||
|
atom 1 atom 2 distance
|
|||
|
------ ------ --------
|
|||
|
bond distance: H Li 1.005437
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Principal moments of inertia (u*A**2) and principal axes
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
IA 0.000000 0.000000 0.000000 1.000000
|
|||
|
IB 0.890846 0.000000 1.000000 0.000000
|
|||
|
IC 0.890846 1.000000 0.000000 0.000000
|
|||
|
|
|||
|
|
|||
|
Rotational constants
|
|||
|
--------------------
|
|||
|
|
|||
|
@ The molecule is linear.
|
|||
|
|
|||
|
B = 567302.15 MHz ( 18.923163 cm-1)
|
|||
|
|
|||
|
|
|||
|
@ Nuclear repulsion energy : 1.578947368421 Hartree
|
|||
|
|
|||
|
|
|||
|
Symmetry Orbitals
|
|||
|
-----------------
|
|||
|
|
|||
|
Number of orbitals in each symmetry: 11 4 4 1
|
|||
|
|
|||
|
|
|||
|
Symmetry A1 ( 1)
|
|||
|
|
|||
|
1 Li s 1
|
|||
|
2 Li s 2
|
|||
|
3 Li s 3
|
|||
|
4 Li pz 6
|
|||
|
5 Li pz 9
|
|||
|
6 Li dxx 10
|
|||
|
7 Li dyy 13
|
|||
|
8 Li dzz 15
|
|||
|
9 H s 16
|
|||
|
10 H s 17
|
|||
|
11 H pz 20
|
|||
|
|
|||
|
|
|||
|
Symmetry B1 ( 2)
|
|||
|
|
|||
|
12 Li px 4
|
|||
|
13 Li px 7
|
|||
|
14 Li dxz 12
|
|||
|
15 H px 18
|
|||
|
|
|||
|
|
|||
|
Symmetry B2 ( 3)
|
|||
|
|
|||
|
16 Li py 5
|
|||
|
17 Li py 8
|
|||
|
18 Li dyz 14
|
|||
|
19 H py 19
|
|||
|
|
|||
|
|
|||
|
Symmetry A2 ( 4)
|
|||
|
|
|||
|
20 Li dxy 11
|
|||
|
|
|||
|
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 0.94540974 2.40299171 8.01551754
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Threshold for neglecting two-electron integrals: 1.00D-12
|
|||
|
HERMIT - Number of two-electron integrals written: 5596 ( 25.3% )
|
|||
|
HERMIT - Megabytes written: 0.069
|
|||
|
|
|||
|
Total CPU time used in HERMIT: 0.03 seconds
|
|||
|
Total wall time used in HERMIT: 0.03 seconds
|
|||
|
|
|||
|
|
|||
|
.----------------------------------.
|
|||
|
| End of Integral Section (HERMIT) |
|
|||
|
`----------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
.--------------------------------------------.
|
|||
|
| Starting in Wave Function Section (SIRIUS) |
|
|||
|
`--------------------------------------------'
|
|||
|
|
|||
|
NCCEXCI for singlet: 3 3 3 3
|
|||
|
NCCEXCI for triplet: 3 3 3 3
|
|||
|
|
|||
|
*** Output from Huckel module :
|
|||
|
|
|||
|
Using EWMO model: T
|
|||
|
Using EHT model: F
|
|||
|
Number of Huckel orbitals each symmetry: 4 1 1 0
|
|||
|
|
|||
|
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
|
|||
|
which normally is better than Extended Huckel Theory.
|
|||
|
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
|
|||
|
|
|||
|
Huckel EWMO eigenvalues for symmetry : 1
|
|||
|
-2.520012 -0.556603 -0.160768 -0.066617
|
|||
|
|
|||
|
Huckel EWMO eigenvalues for symmetry : 2
|
|||
|
-0.130000
|
|||
|
|
|||
|
Huckel EWMO eigenvalues for symmetry : 3
|
|||
|
-0.130000
|
|||
|
|
|||
|
**********************************************************************
|
|||
|
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
|||
|
**********************************************************************
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 17:19:33 2019
|
|||
|
Host name : nazare086.cluster
|
|||
|
|
|||
|
Title lines from ".mol" input file:
|
|||
|
CO/Scan
|
|||
|
Dalton Run w/o symmetry
|
|||
|
|
|||
|
Print level on unit LUPRI = 2 is 0
|
|||
|
Print level on unit LUW4 = 2 is 5
|
|||
|
|
|||
|
@ (Integral direct) CC calculation.
|
|||
|
|
|||
|
@ This is a combination run starting with
|
|||
|
@ a restricted, closed shell Hartree-Fock calculation
|
|||
|
|
|||
|
|
|||
|
Initial molecular orbitals are obtained according to
|
|||
|
".MOSTART EWMO " input option
|
|||
|
|
|||
|
Wave function specification
|
|||
|
============================
|
|||
|
|
|||
|
For the specification of the Coupled Cluster: see later.
|
|||
|
|
|||
|
@ Wave function type --- CC ---
|
|||
|
@ Number of closed shell electrons 4
|
|||
|
@ Number of electrons in active shells 0
|
|||
|
@ Total charge of the molecule 0
|
|||
|
|
|||
|
@ Spin multiplicity and 2 M_S 1 0
|
|||
|
@ Total number of symmetries 4 (point group: C2v)
|
|||
|
@ Reference state symmetry 1 (irrep name : A1 )
|
|||
|
|
|||
|
Orbital specifications
|
|||
|
======================
|
|||
|
@ Abelian symmetry species All | 1 2 3 4
|
|||
|
@ | A1 B1 B2 A2
|
|||
|
--- | --- --- --- ---
|
|||
|
@ Total number of orbitals 20 | 11 4 4 1
|
|||
|
@ Number of basis functions 20 | 11 4 4 1
|
|||
|
|
|||
|
** Automatic occupation of RHF orbitals **
|
|||
|
|
|||
|
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
|||
|
-- Initial occupation of symmetries is :
|
|||
|
@ Occupied SCF orbitals 2 | 2 0 0 0
|
|||
|
|
|||
|
Maximum number of Fock iterations 0
|
|||
|
Maximum number of DIIS iterations 60
|
|||
|
Maximum number of QC-SCF iterations 60
|
|||
|
Threshold for SCF convergence 1.00D-06
|
|||
|
|
|||
|
|
|||
|
Changes of defaults for CC:
|
|||
|
---------------------------
|
|||
|
|
|||
|
|
|||
|
-Iterative triple excitations included
|
|||
|
-Excitation energies calculated
|
|||
|
|
|||
|
|
|||
|
|
|||
|
***********************************************
|
|||
|
***** DIIS acceleration of SCF iterations *****
|
|||
|
***********************************************
|
|||
|
|
|||
|
C1-DIIS algorithm; max error vectors = 8
|
|||
|
|
|||
|
Automatic occupation of symmetries with 4 electrons.
|
|||
|
|
|||
|
Iter Total energy Error norm Delta(E) SCF occupation
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
|
|||
|
Calculating AOSUPINT
|
|||
|
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
|||
|
Threshold for discarding integrals : 1.00D-12 )
|
|||
|
@ 1 -7.85672241114 4.92D-01 -7.86D+00 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.914647
|
|||
|
@ MULPOP Li 0.58; H -0.58;
|
|||
|
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 2 -7.88051054730 1.35D-01 -2.38D-02 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.938877
|
|||
|
@ MULPOP Li -0.07; H 0.07;
|
|||
|
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 3 -7.88349237648 3.40D-02 -2.98D-03 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.944238
|
|||
|
@ MULPOP Li -0.24; H 0.24;
|
|||
|
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 4 -7.88397388971 1.05D-02 -4.82D-04 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.945114
|
|||
|
@ MULPOP Li -0.25; H 0.25;
|
|||
|
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 5 -7.88404109597 2.47D-03 -6.72D-05 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.945315
|
|||
|
@ MULPOP Li -0.25; H 0.25;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 6 -7.88404537691 2.65D-04 -4.28D-06 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.945350
|
|||
|
@ MULPOP Li -0.25; H 0.25;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 7 -7.88404541392 2.64D-05 -3.70D-08 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.945361
|
|||
|
@ MULPOP Li -0.25; H 0.25;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 8 -7.88404541413 3.79D-06 -2.07D-10 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.945362
|
|||
|
@ MULPOP Li -0.25; H 0.25;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 9 -7.88404541413 5.30D-07 -4.28D-12 2 0 0 0
|
|||
|
|
|||
|
@ *** DIIS converged in 9 iterations !
|
|||
|
@ Converged SCF energy, gradient: -7.884045414131 5.30D-07
|
|||
|
- total time used in SIRFCK : 0.00 seconds
|
|||
|
|
|||
|
|
|||
|
*** SCF orbital energy analysis ***
|
|||
|
|
|||
|
Number of electrons : 4
|
|||
|
Orbital occupations : 2 0 0 0
|
|||
|
|
|||
|
Sym Hartree-Fock orbital energies
|
|||
|
|
|||
|
1 A1 -2.44012497 -0.32189947 0.00792878 0.09375802 0.14806545
|
|||
|
0.33597300 0.37678342 0.67535069 0.91700779 1.44206216
|
|||
|
2.43233679
|
|||
|
|
|||
|
2 B1 0.04620405 0.18439482 0.37112793 1.79491265
|
|||
|
|
|||
|
3 B2 0.04620405 0.18439482 0.37112793 1.79491265
|
|||
|
|
|||
|
4 A2 0.37678342
|
|||
|
|
|||
|
E(LUMO) : 0.00792878 au (symmetry 1)
|
|||
|
- E(HOMO) : -0.32189947 au (symmetry 1)
|
|||
|
------------------------------------------
|
|||
|
gap : 0.32982825 au
|
|||
|
|
|||
|
--- Writing SIRIFC interface file
|
|||
|
|
|||
|
CPU and wall time for SCF : 0.021 0.005
|
|||
|
|
|||
|
|
|||
|
.-----------------------------------.
|
|||
|
| --- Final results from SIRIUS --- |
|
|||
|
`-----------------------------------'
|
|||
|
|
|||
|
|
|||
|
@ Spin multiplicity: 1
|
|||
|
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
|||
|
@ Total charge of molecule: 0
|
|||
|
|
|||
|
@ Final HF energy: -7.884045414131
|
|||
|
@ Nuclear repulsion: 1.578947368421
|
|||
|
@ Electronic energy: -9.462992782552
|
|||
|
|
|||
|
@ Final gradient norm: 0.000000530480
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 17:19:33 2019
|
|||
|
Host name : nazare086.cluster
|
|||
|
|
|||
|
|
|||
|
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
|||
|
|
|||
|
File label for MO orbitals: 9Oct19 FOCKDIIS
|
|||
|
|
|||
|
(Only coefficients > 0.0100 are printed.)
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 1 (A1 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 Li :s 0.9869 -0.0291 -0.0453 0.0436 -0.0991 0.0595 0.0000
|
|||
|
2 Li :s -0.0201 0.5412 0.0548 0.1255 -0.6126 0.1488 0.0000
|
|||
|
3 Li :s -0.0002 0.0180 0.8876 -0.7725 1.4451 -0.3211 -0.0000
|
|||
|
4 Li :pz -0.0157 0.4576 -0.1142 0.4542 1.0070 0.2571 0.0000
|
|||
|
5 Li :pz 0.0043 -0.0571 -0.5147 -1.0600 -0.4167 -0.1827 -0.0000
|
|||
|
6 Li :dxx 0.0023 -0.0274 -0.0406 0.0062 -0.1638 0.3423 -0.5000
|
|||
|
7 Li :dyy 0.0023 -0.0274 -0.0406 0.0062 -0.1638 0.3423 0.5000
|
|||
|
8 Li :dzz -0.0011 0.0368 0.0138 0.0383 -0.1377 -0.4704 0.0000
|
|||
|
9 H :s 0.0340 0.8163 -0.1490 0.1692 -0.0663 -0.1853 -0.0000
|
|||
|
10 H :s -0.0014 -0.4526 -0.1294 0.1556 -0.5158 0.1905 -0.0000
|
|||
|
11 H :pz -0.0023 -0.0305 0.0163 -0.0130 0.0549 0.0188 -0.0000
|
|||
|
|
|||
|
Orbital 8 9 10 11
|
|||
|
1 Li :s 0.3952 0.2908 -2.7511 4.3272
|
|||
|
2 Li :s 2.3123 1.6034 -7.0169 9.8816
|
|||
|
3 Li :s 0.5740 0.1174 0.8291 -0.9428
|
|||
|
4 Li :pz -0.6009 0.0435 -3.1947 3.9874
|
|||
|
5 Li :pz 0.2330 -0.2941 0.4142 -0.5367
|
|||
|
6 Li :dxx -0.7206 -0.6718 0.9743 -1.3731
|
|||
|
7 Li :dyy -0.7206 -0.6718 0.9743 -1.3731
|
|||
|
8 Li :dzz -1.0190 -0.5534 -0.1636 -0.3102
|
|||
|
9 H :s 0.9416 -2.3174 0.6452 -0.2674
|
|||
|
10 H :s -0.4533 2.8898 4.7900 -6.6923
|
|||
|
11 H :pz 0.0116 0.1705 0.6438 0.9921
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 2 (B1 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4
|
|||
|
1 Li :px 0.0521 -1.2752 0.1303 -0.3924
|
|||
|
2 Li :px 0.9643 0.8477 -0.0368 0.1603
|
|||
|
3 Li :dxz -0.0519 0.0946 1.0007 -0.3428
|
|||
|
4 H :px 0.0129 -0.0022 -0.0199 1.1085
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 3 (B2 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4
|
|||
|
1 Li :py 0.0521 -1.2752 0.1303 -0.3924
|
|||
|
2 Li :py 0.9643 0.8477 -0.0368 0.1603
|
|||
|
3 Li :dyz -0.0519 0.0946 1.0007 -0.3428
|
|||
|
4 H :py 0.0129 -0.0022 -0.0199 1.1085
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 4 (A2 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1
|
|||
|
1 Li :dxy 1.0000
|
|||
|
|
|||
|
Total CPU time used in SIRIUS : 0.05 seconds
|
|||
|
Total wall time used in SIRIUS : 0.01 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 17:19:33 2019
|
|||
|
Host name : nazare086.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 : 18
|
|||
|
Number of t2 amplitudes : 246
|
|||
|
Total number of amplitudes in ccsd : 264
|
|||
|
|
|||
|
Iter. 1: Coupled cluster MP2 energy : -7.9139268770730569
|
|||
|
Iter. 1: Coupled cluster CC2 energy : -7.9139255992428295
|
|||
|
Iter. 2: Coupled cluster CC2 energy : -7.9140199478603979
|
|||
|
Iter. 3: Coupled cluster CC2 energy : -7.9140258571209730
|
|||
|
Iter. 4: Coupled cluster CC2 energy : -7.9140227190029968
|
|||
|
Iter. 5: Coupled cluster CC2 energy : -7.9140231748306720
|
|||
|
Iter. 6: Coupled cluster CC2 energy : -7.9140232119154739
|
|||
|
Iter. 7: Coupled cluster CC2 energy : -7.9140231874620106
|
|||
|
Iter. 8: Coupled cluster CC2 energy : -7.9140231873007920
|
|||
|
|
|||
|
CC2 energy converged to within 0.10D-07 is -7.914023187301
|
|||
|
Final 2-norm of the CC vector function: 3.83183571D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -7.8840454141
|
|||
|
|
|||
|
Total MP2 energy: -7.9139268771
|
|||
|
|
|||
|
Total CC2 energy: -7.9140231873
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 264
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 10
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 11
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 12
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1478183147 4.0223409551
|
|||
|
2 0.2549519572 6.9375956619
|
|||
|
3 0.2851028519 7.7580432421
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -7.766204872581194
|
|||
|
@@ 1 2 -7.659071230121796
|
|||
|
@@ 1 3 -7.628920335412221
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.0223 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.6489 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.3511 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.3704
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 10 | | 0.916580 |
|
|||
|
| 1 1 | 3 2 | 12 | | -0.316980 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.077311 |
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.105528 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | -0.076773 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | 0.052495 |
|
|||
|
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.052851 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9845
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196620
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036612
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.9376 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9891 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0109 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6756
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 2 | 11 | | 0.966660 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.049368 |
|
|||
|
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.115347 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | -0.054382 |
|
|||
|
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | 0.063688 |
|
|||
|
| 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.054907 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9799
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196966
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034704
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.7580 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.1873 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.8127 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0228
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 10 | | 0.331022 |
|
|||
|
| 1 1 | 3 2 | 12 | | 0.912117 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.040215 |
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.046270 |
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.085059 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.100596 |
|
|||
|
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | -0.077880 |
|
|||
|
| 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | 0.052958 |
|
|||
|
| 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.059889 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9875
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196150
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039052
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 510
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 10
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 11
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 12
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1286625713 3.5010866607
|
|||
|
2 0.2250942053 6.1251249028
|
|||
|
3 0.2847127452 7.7474278987
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -7.785360616015885
|
|||
|
@@ 1 2 -7.688928982039021
|
|||
|
@@ 1 3 -7.629310442115976
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.5011 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.5091 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0039 % / 0.4871 %
|
|||
|
|
|||
|
||T1||/||T2|| : 14.2369
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 10 | | 0.875419 |
|
|||
|
| 1 1 | 2 2 | 11 | | -0.348683 |
|
|||
|
| 1 1 | 3 2 | 12 | | -0.279080 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.034903 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | -0.034888 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | 0.025804 |
|
|||
|
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.027738 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9847
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199508
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014013
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.1251 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3489 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0024 % / 0.6486 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.3530
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 10 | | 0.301550 |
|
|||
|
| 1 1 | 2 2 | 11 | | 0.902633 |
|
|||
|
| 1 1 | 3 2 | 12 | | -0.240052 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.052212 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | -0.016640 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | -0.026453 |
|
|||
|
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | 0.033855 |
|
|||
|
| 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.030133 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9844
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199348
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016138
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.7474 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0927 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0038 % / 0.9035 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.4508
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 10 | | 0.349197 |
|
|||
|
| 1 1 | 3 2 | 12 | | 0.918897 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.037216 |
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.033320 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.048176 |
|
|||
|
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | -0.038311 |
|
|||
|
| 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | 0.028816 |
|
|||
|
| 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.028208 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9870
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199091
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019050
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 168
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 5
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 6
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 7
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1888700425 5.1394152920
|
|||
|
2 0.2928514333 7.9688928682
|
|||
|
3 0.4606683706 12.5354240249
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -7.725153144808801
|
|||
|
@@ 2 2 -7.621171753990615
|
|||
|
@@ 2 3 -7.453354816731457
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.1394 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7887 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2113 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7693
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 5 | | 0.893024 |
|
|||
|
| 2 1 | 2 2 | 6 | | -0.398287 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.086668 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.111390 |
|
|||
|
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.081426 |
|
|||
|
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.062780 |
|
|||
|
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.058812 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.045279 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9961
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195743
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041043
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.9689 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.3620 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.6380 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1466
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 5 | | 0.396015 |
|
|||
|
| 2 1 | 2 2 | 6 | | 0.897924 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.041589 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.071027 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.069375 |
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.079958 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.083752 |
|
|||
|
| 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.043494 |
|
|||
|
| 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.059955 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9968
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196328
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038147
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.5354 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.0454 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.9546 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.7311
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 3 2 | 7 | | 0.984236 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.035037 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.035370 |
|
|||
|
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.052249 |
|
|||
|
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.084526 |
|
|||
|
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.066243 |
|
|||
|
| 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.070635 |
|
|||
|
| 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.067301 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9975
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197023
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034378
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 328
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 5
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 6
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 7
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1640343388 4.4636014173
|
|||
|
2 0.2766950458 7.5292552005
|
|||
|
3 0.4167581619 11.3405664648
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -7.749988848479978
|
|||
|
@@ 2 2 -7.637328141491381
|
|||
|
@@ 2 3 -7.497265025447362
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.4636 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4923 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0026 % / 0.5051 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.9994
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 5 | | 0.807340 |
|
|||
|
| 2 1 | 2 2 | 6 | | -0.552891 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.024954 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.038689 |
|
|||
|
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.026756 |
|
|||
|
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.025312 |
|
|||
|
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.024590 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9806
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199492
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014250
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.5293 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1586 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0025 % / 0.8389 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.8557
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 5 | | 0.573283 |
|
|||
|
| 2 1 | 2 2 | 6 | | 0.795838 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.028786 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.041926 |
|
|||
|
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.027255 |
|
|||
|
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.025444 |
|
|||
|
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.022078 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.026674 |
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.037351 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.025072 |
|
|||
|
| 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.021369 |
|
|||
|
| 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.020872 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9849
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199157
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018346
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.3406 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4246 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0031 % / 0.5723 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.1454
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 2 2 | 6 | | 0.242205 |
|
|||
|
| 2 1 | 3 2 | 7 | | 0.964294 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.018111 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.017342 |
|
|||
|
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.031276 |
|
|||
|
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.037596 |
|
|||
|
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.030442 |
|
|||
|
| 2 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.021834 |
|
|||
|
| 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.024028 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9968
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199424
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015171
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 168
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 5
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 6
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 7
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1888700425 5.1394152920
|
|||
|
2 0.2928514333 7.9688928682
|
|||
|
3 0.4606683706 12.5354240249
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -7.725153144808802
|
|||
|
@@ 3 2 -7.621171753990615
|
|||
|
@@ 3 3 -7.453354816731457
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.1394 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7887 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2113 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7693
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 5 | | 0.893024 |
|
|||
|
| 3 1 | 2 2 | 6 | | -0.398287 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.086668 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.111390 |
|
|||
|
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.081426 |
|
|||
|
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.062780 |
|
|||
|
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.058812 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.045279 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9961
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195743
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041043
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.9689 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.3620 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.6380 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1466
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 5 | | 0.396015 |
|
|||
|
| 3 1 | 2 2 | 6 | | 0.897924 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.041589 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.071027 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.069375 |
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.079958 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.083752 |
|
|||
|
| 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.043494 |
|
|||
|
| 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.059955 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9968
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196328
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038147
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.5354 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.0454 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.9546 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.7311
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 3 2 | 7 | | 0.984236 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.035037 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.035370 |
|
|||
|
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.052249 |
|
|||
|
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.084526 |
|
|||
|
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.066243 |
|
|||
|
| 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.070635 |
|
|||
|
| 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.067301 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9975
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197023
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034378
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 328
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 5
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 6
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 7
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1640343388 4.4636014173
|
|||
|
2 0.2766950458 7.5292552005
|
|||
|
3 0.4167581619 11.3405664648
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -7.749988848479979
|
|||
|
@@ 3 2 -7.637328141491382
|
|||
|
@@ 3 3 -7.497265025447364
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.4636 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4923 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0026 % / 0.5051 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.9994
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 5 | | 0.807340 |
|
|||
|
| 3 1 | 2 2 | 6 | | -0.552891 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.024954 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.038689 |
|
|||
|
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.026756 |
|
|||
|
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.025312 |
|
|||
|
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.024590 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9806
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199492
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014250
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.5293 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1586 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0025 % / 0.8389 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.8557
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 5 | | 0.573283 |
|
|||
|
| 3 1 | 2 2 | 6 | | 0.795838 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.028786 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.041926 |
|
|||
|
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.027255 |
|
|||
|
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.025444 |
|
|||
|
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.022078 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.026674 |
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.037351 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.025072 |
|
|||
|
| 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.021369 |
|
|||
|
| 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.020872 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9849
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199157
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018346
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.3406 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4246 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0031 % / 0.5723 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.1454
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 2 2 | 6 | | 0.242205 |
|
|||
|
| 3 1 | 3 2 | 7 | | 0.964294 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.018111 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.017342 |
|
|||
|
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.031276 |
|
|||
|
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.037596 |
|
|||
|
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.030442 |
|
|||
|
| 3 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.021834 |
|
|||
|
| 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.024028 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9968
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199424
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015171
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 102
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 2
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 39
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 47
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4452790137 12.1166583221
|
|||
|
2 0.7367728122 20.0486080681
|
|||
|
3 0.8743977994 23.7935744718
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -7.468744173613447
|
|||
|
@@ 4 2 -7.177250375103799
|
|||
|
@@ 4 3 -7.039625387900841
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.1167 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.6333 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.3667 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6798
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 2 | | 0.977920 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.045162 |
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.043676 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.043676 |
|
|||
|
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.057943 |
|
|||
|
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.077316 |
|
|||
|
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.093553 |
|
|||
|
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | -0.092807 |
|
|||
|
| 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | 0.058395 |
|
|||
|
| 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.060479 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9980
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195585
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041793
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.0486 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1770 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.8230 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0421
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 2 | | 0.042069 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | 0.998982 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9999
|
|||
|
|
|||
|
Printed all single excitations greater than 0.008414
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199823
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.7936 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution : 100.0000 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.707100 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.707113 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 1.0000
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010000
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 202
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 2
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.139
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.147
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4423032101 12.0356825879
|
|||
|
2 0.7362070261 20.0332122464
|
|||
|
3 0.8743996151 23.7936238785
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -7.471719977180840
|
|||
|
@@ 4 2 -7.177816161157901
|
|||
|
@@ 4 3 -7.039623572239494
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.0357 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4272 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0027 % / 0.5701 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.1753
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 2 | | 0.997130 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.030005 |
|
|||
|
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.041826 |
|
|||
|
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | 0.034291 |
|
|||
|
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | -0.026536 |
|
|||
|
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.029614 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9998
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199426
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015136
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.0332 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | 1.000000 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.001000
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.7936 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0017 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 99.9983 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0042
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 2 | | -0.004155 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.999991 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.000831
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199998
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 18
|
|||
|
Number of t2 amplitudes : 246
|
|||
|
Total number of amplitudes in ccsd : 264
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -7.9140231873007920
|
|||
|
Iter. 1: Coupled cluster CCSD energy : -7.9209540527573932
|
|||
|
Iter. 2: Coupled cluster CCSD energy : -7.9238008845230778
|
|||
|
Iter. 3: Coupled cluster CCSD energy : -7.9238927693724710
|
|||
|
Iter. 4: Coupled cluster CCSD energy : -7.9239364384750433
|
|||
|
Iter. 5: Coupled cluster CCSD energy : -7.9239353775876440
|
|||
|
Iter. 6: Coupled cluster CCSD energy : -7.9239348737325610
|
|||
|
Iter. 7: Coupled cluster CCSD energy : -7.9239367405256447
|
|||
|
Iter. 8: Coupled cluster CCSD energy : -7.9239370459295699
|
|||
|
Iter. 9: Coupled cluster CCSD energy : -7.9239369632542012
|
|||
|
Iter. 10: Coupled cluster CCSD energy : -7.9239369139365881
|
|||
|
Iter. 11: Coupled cluster CCSD energy : -7.9239369097778809
|
|||
|
|
|||
|
CCSD energy converged to within 0.10D-07 is -7.923936909778
|
|||
|
Final 2-norm of the CC vector function: 3.55642711D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -7.8840454141
|
|||
|
|
|||
|
Total RSTAR energy: -7.9140231873
|
|||
|
|
|||
|
Total CCSD energy: -7.9239369098
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 264
|
|||
|
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 0.1395743644 3.7980116546
|
|||
|
2 0.2454817464 6.6798981178
|
|||
|
3 0.2791175902 7.5951759855
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -7.784362545412313
|
|||
|
@@ 1 2 -7.678455163379813
|
|||
|
@@ 1 3 -7.644819319621102
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.7980 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.8002 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.1998 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3460
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 10 | | 0.890621 |
|
|||
|
| 1 1 | 3 2 | 12 | | -0.310840 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.101616 |
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.160304 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | -0.119305 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | 0.088032 |
|
|||
|
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.107292 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9795
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191625
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057270
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.6799 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.5520 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.4480 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.5251
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 2 | 11 | | 0.938193 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.085450 |
|
|||
|
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.160681 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | -0.095827 |
|
|||
|
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | 0.113479 |
|
|||
|
| 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.114179 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9739
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192408
|
|||
|
|
|||
|
Printed all double excitations greater than 0.054582
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.5952 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.1953 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.8047 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.4370
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 10 | | 0.332941 |
|
|||
|
| 1 1 | 3 2 | 12 | | 0.886376 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.098605 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.143618 |
|
|||
|
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | -0.115342 |
|
|||
|
| 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | 0.091605 |
|
|||
|
| 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.109115 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9800
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192037
|
|||
|
|
|||
|
Printed all double excitations greater than 0.055874
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 510
|
|||
|
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 0.1266158092 3.4453914312
|
|||
|
2 0.2213589340 6.0234830005
|
|||
|
3 0.2782996044 7.5729174617
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -7.797321100578551
|
|||
|
@@ 1 2 -7.702577975808495
|
|||
|
@@ 1 3 -7.645637305344834
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.4454 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8044 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0045 % / 1.1911 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.0907
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 10 | | 0.882843 |
|
|||
|
| 1 1 | 2 2 | 11 | | -0.318777 |
|
|||
|
| 1 1 | 3 2 | 12 | | -0.287024 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.052948 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | -0.049242 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | 0.044548 |
|
|||
|
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.049713 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9865
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198801
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021869
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.0235 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4377 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0021 % / 1.5602 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.9378
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 10 | | 0.251822 |
|
|||
|
| 1 1 | 2 2 | 11 | | 0.915145 |
|
|||
|
| 1 1 | 3 2 | 12 | | -0.235247 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.073417 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | -0.044237 |
|
|||
|
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | 0.049163 |
|
|||
|
| 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.053499 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9843
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198432
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024998
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.5729 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9108 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0039 % / 2.0854 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8458
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 10 | | 0.350953 |
|
|||
|
| 1 1 | 3 2 | 12 | | 0.910245 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.041322 |
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.053568 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.071727 |
|
|||
|
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | -0.057206 |
|
|||
|
| 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | 0.047899 |
|
|||
|
| 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.054627 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9849
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197900
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028908
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 168
|
|||
|
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 0.1800620190 4.8997367807
|
|||
|
2 0.2855749855 7.7708906507
|
|||
|
3 0.4504293054 12.2568048878
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -7.743874890774263
|
|||
|
@@ 2 2 -7.638361924296932
|
|||
|
@@ 2 3 -7.473507604409425
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.8997 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.9110 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.0890 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1626
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 5 | | 0.864100 |
|
|||
|
| 2 1 | 2 2 | 6 | | -0.400180 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.108813 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.151158 |
|
|||
|
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.112654 |
|
|||
|
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.100316 |
|
|||
|
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.112697 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.060324 |
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.069115 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.065642 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9948
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190695
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060296
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.7709 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.8059 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.1941 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3472
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 5 | | 0.404538 |
|
|||
|
| 2 1 | 2 2 | 6 | | 0.868242 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.077998 |
|
|||
|
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.059117 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.106836 |
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.131062 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.122638 |
|
|||
|
| 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.079699 |
|
|||
|
| 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.108270 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9944
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191631
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057251
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.2568 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.6652 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.3348 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3163
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 3 2 | 7 | | 0.955601 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.096118 |
|
|||
|
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.160220 |
|
|||
|
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.113007 |
|
|||
|
| 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.120482 |
|
|||
|
| 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.129812 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9961
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191484
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057740
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 328
|
|||
|
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 0.1599852585 4.3534203363
|
|||
|
2 0.2712533996 7.3811804761
|
|||
|
3 0.4107288247 11.1764998560
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -7.763951651302030
|
|||
|
@@ 2 2 -7.652683510128432
|
|||
|
@@ 2 3 -7.513208085042721
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.3534 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4507 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0027 % / 1.5466 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.9717
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 5 | | 0.812619 |
|
|||
|
| 2 1 | 2 2 | 6 | | -0.539610 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042063 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.062274 |
|
|||
|
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.044559 |
|
|||
|
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.043250 |
|
|||
|
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.047880 |
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.031928 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.024953 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9823
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198445
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024894
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.3812 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0509 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0023 % / 1.9467 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.0927
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 5 | | 0.552222 |
|
|||
|
| 2 1 | 2 2 | 6 | | 0.805399 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.034692 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.051068 |
|
|||
|
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.036885 |
|
|||
|
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.038529 |
|
|||
|
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.041021 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.042779 |
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.061364 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.042481 |
|
|||
|
| 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.037334 |
|
|||
|
| 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.041676 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9861
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198041
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027922
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.1765 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2200 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0031 % / 1.7769 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.4282
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 2 2 | 6 | | 0.218455 |
|
|||
|
| 2 1 | 3 2 | 7 | | 0.964022 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.027029 |
|
|||
|
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.057174 |
|
|||
|
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.068953 |
|
|||
|
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.050540 |
|
|||
|
| 2 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.040272 |
|
|||
|
| 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.048359 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9962
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198212
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026684
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 168
|
|||
|
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 0.1800620190 4.8997367807
|
|||
|
2 0.2855749855 7.7708906507
|
|||
|
3 0.4504293054 12.2568048878
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -7.743874890774265
|
|||
|
@@ 3 2 -7.638361924296933
|
|||
|
@@ 3 3 -7.473507604409425
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.8997 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.9110 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.0890 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1626
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 5 | | 0.864100 |
|
|||
|
| 3 1 | 2 2 | 6 | | -0.400180 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.108813 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.151158 |
|
|||
|
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.112654 |
|
|||
|
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.100316 |
|
|||
|
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.112697 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.060324 |
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.069115 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.065642 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9948
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190695
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060296
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.7709 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.8059 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.1941 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3472
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 5 | | 0.404538 |
|
|||
|
| 3 1 | 2 2 | 6 | | 0.868242 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.077998 |
|
|||
|
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.059117 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.106836 |
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.131062 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.122638 |
|
|||
|
| 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.079699 |
|
|||
|
| 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.108270 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9944
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191631
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057251
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.2568 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.6652 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.3348 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3163
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 3 2 | 7 | | 0.955601 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.096118 |
|
|||
|
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.160220 |
|
|||
|
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.113007 |
|
|||
|
| 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.120482 |
|
|||
|
| 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.129812 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9961
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191484
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057740
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 328
|
|||
|
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 0.1599852585 4.3534203363
|
|||
|
2 0.2712533996 7.3811804761
|
|||
|
3 0.4107288247 11.1764998560
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -7.763951651302031
|
|||
|
@@ 3 2 -7.652683510128434
|
|||
|
@@ 3 3 -7.513208085042723
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.3534 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4507 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0027 % / 1.5466 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.9717
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 5 | | 0.812619 |
|
|||
|
| 3 1 | 2 2 | 6 | | -0.539610 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042063 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.062274 |
|
|||
|
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.044559 |
|
|||
|
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.043250 |
|
|||
|
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.047880 |
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.031928 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.024953 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9823
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198445
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024894
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.3812 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0509 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0023 % / 1.9467 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.0927
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 5 | | 0.552222 |
|
|||
|
| 3 1 | 2 2 | 6 | | 0.805399 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.034692 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.051068 |
|
|||
|
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.036885 |
|
|||
|
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.038529 |
|
|||
|
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.041021 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.042779 |
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.061364 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.042481 |
|
|||
|
| 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.037334 |
|
|||
|
| 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.041676 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9861
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198041
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027922
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.1765 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2200 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0031 % / 1.7769 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.4282
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 2 2 | 6 | | 0.218455 |
|
|||
|
| 3 1 | 3 2 | 7 | | 0.964022 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.027029 |
|
|||
|
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.057174 |
|
|||
|
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.068953 |
|
|||
|
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.050540 |
|
|||
|
| 3 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.040272 |
|
|||
|
| 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.048359 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9962
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198212
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026684
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 102
|
|||
|
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 0.4323772603 11.7655837532
|
|||
|
2 0.6023278220 16.3901737841
|
|||
|
3 0.7082110551 19.2714031230
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -7.491559649496772
|
|||
|
@@ 4 2 -7.321609087801577
|
|||
|
@@ 4 3 -7.215725854644512
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.7656 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 88.9224 %
|
|||
|
|
|||
|
Double Excitation Contribution : 11.0776 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8332
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 2 | | 0.942985 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.075776 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.075776 |
|
|||
|
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.100416 |
|
|||
|
| 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | 0.068611 |
|
|||
|
| 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | 0.068611 |
|
|||
|
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.104089 |
|
|||
|
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.146909 |
|
|||
|
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | -0.115089 |
|
|||
|
| 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | 0.096134 |
|
|||
|
| 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.111815 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9938
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188597
|
|||
|
|
|||
|
Printed all double excitations greater than 0.066566
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.3902 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.6711 %
|
|||
|
|
|||
|
Double Excitation Contribution : 98.3289 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1304
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 2 | | -0.129263 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.463724 |
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.461672 |
|
|||
|
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.212767 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.461672 |
|
|||
|
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.356541 |
|
|||
|
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.212767 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9358
|
|||
|
|
|||
|
Printed all single excitations greater than 0.025854
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198322
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.2714 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution : 100.0000 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.643747 |
|
|||
|
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | 0.277239 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.643747 |
|
|||
|
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.277239 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9912
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010000
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 202
|
|||
|
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 0.4337273080 11.8023204210
|
|||
|
2 0.5819330880 15.8352048419
|
|||
|
3 0.7131766571 19.4065240263
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -7.490209601753183
|
|||
|
@@ 4 2 -7.342003821784238
|
|||
|
@@ 4 3 -7.210760252664807
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.8023 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0429 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0026 % / 1.9546 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.0778
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 2 | | 0.990165 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.055859 |
|
|||
|
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.077893 |
|
|||
|
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | 0.059829 |
|
|||
|
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | -0.049556 |
|
|||
|
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.059207 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9996
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198033
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027979
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.8352 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0071 % / 99.9929 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | 0.447812 |
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.463376 |
|
|||
|
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.227666 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.463376 |
|
|||
|
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | 0.405537 |
|
|||
|
| 3 2 1 1 | 3 2 2 2 | 7 6 | (-) 47 | -0.205760 |
|
|||
|
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.227667 |
|
|||
|
| 3 2 1 1 | 2 3 2 2 | 6 7 | (-) 54 | -0.205759 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9913
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.001000
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.4065 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.2320 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0029 % / 99.7651 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0482
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 2 | | -0.048167 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.642012 |
|
|||
|
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.273946 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.642014 |
|
|||
|
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.273941 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9883
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.009633
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199768
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 18
|
|||
|
Number of t2 amplitudes : 246
|
|||
|
Total number of amplitudes in ccsd : 264
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -7.9239369097778809
|
|||
|
Iter. 1: Coupled cluster CC3 energy : -7.9239742973313483
|
|||
|
Iter. 2: Coupled cluster CC3 energy : -7.9239811136455067
|
|||
|
Iter. 3: Coupled cluster CC3 energy : -7.9239832863871831
|
|||
|
Iter. 4: Coupled cluster CC3 energy : -7.9239836218390254
|
|||
|
Iter. 5: Coupled cluster CC3 energy : -7.9239835457067880
|
|||
|
Iter. 6: Coupled cluster CC3 energy : -7.9239834475750346
|
|||
|
Iter. 7: Coupled cluster CC3 energy : -7.9239834257846855
|
|||
|
Iter. 8: Coupled cluster CC3 energy : -7.9239834290683362
|
|||
|
|
|||
|
CC3 energy converged to within 0.10D-07 is -7.923983429068
|
|||
|
Final 2-norm of the CC vector function: 1.41819005D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -7.8840454141
|
|||
|
|
|||
|
Total RSTAR energy: -7.9239369098
|
|||
|
|
|||
|
Total CC3 energy: -7.9239834291
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 264
|
|||
|
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= 0.279118
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1394627682 3.7949749684
|
|||
|
2 0.2454795103 6.6798372696
|
|||
|
3 0.2791130328 7.5950519747
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -7.784520660872221
|
|||
|
@@ 1 2 -7.678503918800383
|
|||
|
@@ 1 3 -7.644870396226151
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.7950 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.7055 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.2945 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3251
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 10 | | 0.889964 |
|
|||
|
| 1 1 | 3 2 | 12 | | -0.310815 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.102426 |
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.161442 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | -0.120027 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | 0.088124 |
|
|||
|
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.107518 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9792
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191526
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057600
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.6798 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.4944 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.5056 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.5105
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 2 | 11 | | 0.937783 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.086016 |
|
|||
|
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.161466 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | -0.096287 |
|
|||
|
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | 0.113706 |
|
|||
|
| 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.114373 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9738
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192348
|
|||
|
|
|||
|
Printed all double excitations greater than 0.054793
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.5951 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.1187 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.8813 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.4188
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 10 | | 0.333280 |
|
|||
|
| 1 1 | 3 2 | 12 | | 0.886024 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.099364 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.144492 |
|
|||
|
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | -0.116047 |
|
|||
|
| 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | 0.091803 |
|
|||
|
| 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.109332 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9802
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191957
|
|||
|
|
|||
|
Printed all double excitations greater than 0.056147
|
|||
|
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= 0.279113
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.139463 3.794975
|
|||
|
2 0.245480 6.679837
|
|||
|
3 0.279113 7.595052
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -7.644870396199082
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.7950 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.7055 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.2945 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3251
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 10 | | 0.889964 |
|
|||
|
| 1 1 | 3 2 | 12 | | -0.310815 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.102426 |
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.161442 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | -0.120027 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | 0.088124 |
|
|||
|
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.107518 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9792
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191526
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057600
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.6798 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.4944 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.5056 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.5105
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 2 | 11 | | 0.937783 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.086016 |
|
|||
|
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.161466 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | -0.096287 |
|
|||
|
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | 0.113706 |
|
|||
|
| 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.114373 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9738
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192348
|
|||
|
|
|||
|
Printed all double excitations greater than 0.054793
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.5951 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.1187 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.8813 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.4188
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 10 | | 0.333280 |
|
|||
|
| 1 1 | 3 2 | 12 | | 0.886024 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.099364 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.144492 |
|
|||
|
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | -0.116047 |
|
|||
|
| 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | 0.091803 |
|
|||
|
| 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.109332 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9802
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191957
|
|||
|
|
|||
|
Printed all double excitations greater than 0.056147
|
|||
|
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= 0.245480
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.139463 3.794991
|
|||
|
2 0.245479 6.679829
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -7.678504213559846
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.7950 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.7055 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.2945 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3251
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 10 | | 0.889965 |
|
|||
|
| 1 1 | 3 2 | 12 | | -0.310816 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.102426 |
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.161441 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | -0.120027 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | 0.088124 |
|
|||
|
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.107519 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9793
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191526
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057600
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.6798 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.4944 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.5056 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.5105
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 2 | 11 | | 0.937784 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.086016 |
|
|||
|
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.161466 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | -0.096287 |
|
|||
|
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | 0.113706 |
|
|||
|
| 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.114373 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9738
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192348
|
|||
|
|
|||
|
Printed all double excitations greater than 0.054793
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.139463
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.139465 3.795042
|
|||
|
|
|||
|
Converged root to diff. -0.000002 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -7.784518211073727
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.7950 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.7055 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.2945 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3251
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 10 | | 0.889965 |
|
|||
|
| 1 1 | 3 2 | 12 | | -0.310816 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.102426 |
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.161441 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | -0.120027 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | 0.088124 |
|
|||
|
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.107519 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9793
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191526
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057600
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 510
|
|||
|
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= 0.278300
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1266885799 3.4473716236
|
|||
|
2 0.2214260973 6.0253106068
|
|||
|
3 0.2782994443 7.5729131053
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -7.797294849134243
|
|||
|
@@ 1 2 -7.702557331802414
|
|||
|
@@ 1 3 -7.645683984730259
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.4474 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7918 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0047 % / 1.2035 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.0427
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 10 | | 0.882788 |
|
|||
|
| 1 1 | 2 2 | 11 | | -0.318451 |
|
|||
|
| 1 1 | 3 2 | 12 | | -0.287363 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.053328 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | -0.049572 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | 0.044694 |
|
|||
|
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.049789 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9864
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198788
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021983
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.0253 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4238 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0022 % / 1.5740 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.9020
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 10 | | 0.251419 |
|
|||
|
| 1 1 | 2 2 | 11 | | 0.915179 |
|
|||
|
| 1 1 | 3 2 | 12 | | -0.235141 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.073935 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | -0.044424 |
|
|||
|
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | 0.049242 |
|
|||
|
| 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.053585 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9843
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198418
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025110
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.5729 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8877 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0040 % / 2.1082 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8076
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 10 | | 0.351087 |
|
|||
|
| 1 1 | 3 2 | 12 | | 0.910040 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.041563 |
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.054056 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.072215 |
|
|||
|
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | -0.057578 |
|
|||
|
| 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | 0.048017 |
|
|||
|
| 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.054755 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9848
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197876
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029067
|
|||
|
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= 0.278299
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.126689 3.447372
|
|||
|
2 0.221426 6.025311
|
|||
|
3 0.278299 7.572913
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -7.645683984735288
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.4474 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7918 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0047 % / 1.2035 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.0427
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 10 | | 0.882788 |
|
|||
|
| 1 1 | 2 2 | 11 | | -0.318451 |
|
|||
|
| 1 1 | 3 2 | 12 | | -0.287363 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.053328 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | -0.049572 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | 0.044694 |
|
|||
|
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.049789 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9864
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198788
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021983
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.0253 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4238 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0022 % / 1.5740 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.9020
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 10 | | 0.251419 |
|
|||
|
| 1 1 | 2 2 | 11 | | 0.915179 |
|
|||
|
| 1 1 | 3 2 | 12 | | -0.235141 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.073935 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | -0.044424 |
|
|||
|
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | 0.049242 |
|
|||
|
| 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.053585 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9843
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198418
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025110
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.5729 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8877 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0040 % / 2.1082 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8076
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 10 | | 0.351087 |
|
|||
|
| 1 1 | 3 2 | 12 | | 0.910040 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.041563 |
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.054056 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.072215 |
|
|||
|
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | -0.057578 |
|
|||
|
| 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | 0.048017 |
|
|||
|
| 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.054755 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9848
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197876
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029067
|
|||
|
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= 0.221426
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.126687 3.447320
|
|||
|
2 0.221425 6.025269
|
|||
|
|
|||
|
Converged root to diff. 0.000002 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -7.702558876286118
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.4473 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7918 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0047 % / 1.2035 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.0427
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 10 | | 0.882789 |
|
|||
|
| 1 1 | 2 2 | 11 | | -0.318448 |
|
|||
|
| 1 1 | 3 2 | 12 | | -0.287364 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.053329 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | -0.049572 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | 0.044694 |
|
|||
|
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.049789 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9864
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198788
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021983
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.0253 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4238 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0022 % / 1.5740 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.9021
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 10 | | 0.251413 |
|
|||
|
| 1 1 | 2 2 | 11 | | 0.915180 |
|
|||
|
| 1 1 | 3 2 | 12 | | -0.235139 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.073935 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | -0.044424 |
|
|||
|
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | 0.049242 |
|
|||
|
| 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.053585 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9843
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198418
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025110
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.126687
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.126684 3.447238
|
|||
|
|
|||
|
Converged root to diff. 0.000003 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -7.797299754234745
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.4472 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7918 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0047 % / 1.2035 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.0427
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 10 | | 0.882789 |
|
|||
|
| 1 1 | 2 2 | 11 | | -0.318448 |
|
|||
|
| 1 1 | 3 2 | 12 | | -0.287364 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.053329 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | -0.049572 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | 0.044694 |
|
|||
|
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.049789 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9864
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198788
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021983
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 168
|
|||
|
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= 0.450429
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1800112304 4.8983547531
|
|||
|
2 0.2855218674 7.7694452334
|
|||
|
3 0.4504272533 12.2567490480
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -7.743972198645519
|
|||
|
@@ 2 2 -7.638461561695572
|
|||
|
@@ 2 3 -7.473556175775783
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.8984 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.8285 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.1715 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1470
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 5 | | 0.863389 |
|
|||
|
| 2 1 | 2 2 | 6 | | -0.400674 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.109598 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.151953 |
|
|||
|
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.113170 |
|
|||
|
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.100441 |
|
|||
|
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.112833 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.060866 |
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.069656 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.065987 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9948
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190608
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060569
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.7694 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.7334 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.2666 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3312
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 5 | | 0.405146 |
|
|||
|
| 2 1 | 2 2 | 6 | | 0.867539 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.078552 |
|
|||
|
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.059363 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.107635 |
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.131737 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.123120 |
|
|||
|
| 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.079775 |
|
|||
|
| 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.108366 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9943
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191555
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057504
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.2567 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.5903 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.4097 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3002
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 3 2 | 7 | | 0.955213 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.096826 |
|
|||
|
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.161199 |
|
|||
|
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.113603 |
|
|||
|
| 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.120710 |
|
|||
|
| 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.129997 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9961
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191406
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057999
|
|||
|
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= 0.450427
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.180011 4.898355
|
|||
|
2 0.285522 7.769445
|
|||
|
3 0.450427 12.256749
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -7.473556175763573
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.8984 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.8285 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.1715 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1470
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 5 | | 0.863389 |
|
|||
|
| 2 1 | 2 2 | 6 | | -0.400674 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.109598 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.151953 |
|
|||
|
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.113170 |
|
|||
|
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.100441 |
|
|||
|
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.112833 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.060866 |
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.069656 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.065987 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9948
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190608
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060569
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.7694 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.7334 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.2666 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3312
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 5 | | 0.405146 |
|
|||
|
| 2 1 | 2 2 | 6 | | 0.867539 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.078552 |
|
|||
|
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.059363 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.107635 |
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.131737 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.123120 |
|
|||
|
| 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.079775 |
|
|||
|
| 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.108366 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9943
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191555
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057504
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.2567 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.5903 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.4097 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3002
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 3 2 | 7 | | 0.955213 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.096826 |
|
|||
|
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.161199 |
|
|||
|
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.113603 |
|
|||
|
| 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.120710 |
|
|||
|
| 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.129997 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9961
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191406
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057999
|
|||
|
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= 0.285522
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.180014 4.898427
|
|||
|
2 0.285524 7.769512
|
|||
|
|
|||
|
Converged root to diff. -0.000002 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -7.638459122022961
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.8984 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.8285 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.1715 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1470
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 5 | | 0.863398 |
|
|||
|
| 2 1 | 2 2 | 6 | | -0.400655 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.109599 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.151955 |
|
|||
|
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.113171 |
|
|||
|
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.100442 |
|
|||
|
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.112834 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.060863 |
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.069654 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.065984 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9948
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190608
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060569
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.7695 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.7334 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.2666 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3312
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 5 | | 0.405126 |
|
|||
|
| 2 1 | 2 2 | 6 | | 0.867548 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.078549 |
|
|||
|
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.059361 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.107637 |
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.131739 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.123122 |
|
|||
|
| 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.079775 |
|
|||
|
| 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.108367 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9943
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191555
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057504
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.180014
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.180015 4.898464
|
|||
|
|
|||
|
Converged root to diff. -0.000001 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -7.743968192057944
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.8985 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.8328 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.1672 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1478
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 5 | | 0.863423 |
|
|||
|
| 2 1 | 2 2 | 6 | | -0.400657 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.109548 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.151903 |
|
|||
|
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.113142 |
|
|||
|
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.100434 |
|
|||
|
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.112833 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.060844 |
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.069634 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.065971 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9948
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190613
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060555
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 328
|
|||
|
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= 0.410729
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1599930085 4.3536312239
|
|||
|
2 0.2712578170 7.3813006771
|
|||
|
3 0.4107254773 11.1764087674
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -7.763990420617706
|
|||
|
@@ 2 2 -7.652725612112663
|
|||
|
@@ 2 3 -7.513257951776549
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.3536 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4354 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0028 % / 1.5619 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.9317
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 5 | | 0.812288 |
|
|||
|
| 2 1 | 2 2 | 6 | | -0.539954 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042399 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.062633 |
|
|||
|
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.044796 |
|
|||
|
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.043332 |
|
|||
|
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.047948 |
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.032179 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.025126 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9823
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198429
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025017
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.3813 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0327 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0024 % / 1.9648 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.0591
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 5 | | 0.552449 |
|
|||
|
| 2 1 | 2 2 | 6 | | 0.805155 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.034998 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.051405 |
|
|||
|
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.037101 |
|
|||
|
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.038629 |
|
|||
|
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.041100 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.043081 |
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.061681 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.042693 |
|
|||
|
| 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.037381 |
|
|||
|
| 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.041736 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9862
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198023
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028052
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.1764 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1985 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0033 % / 1.7983 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.3829
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 2 2 | 6 | | 0.218201 |
|
|||
|
| 2 1 | 3 2 | 7 | | 0.963976 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.027413 |
|
|||
|
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.057659 |
|
|||
|
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.069356 |
|
|||
|
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.050809 |
|
|||
|
| 2 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.040345 |
|
|||
|
| 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.048459 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9961
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198190
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026844
|
|||
|
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= 0.410725
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.159993 4.353631
|
|||
|
2 0.271258 7.381301
|
|||
|
3 0.410725 11.176409
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -7.513257951862944
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.3536 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4354 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0028 % / 1.5619 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.9317
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 5 | | 0.812288 |
|
|||
|
| 2 1 | 2 2 | 6 | | -0.539954 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042399 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.062633 |
|
|||
|
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.044796 |
|
|||
|
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.043332 |
|
|||
|
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.047948 |
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.032179 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.025126 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9823
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198429
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025017
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.3813 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0327 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0024 % / 1.9648 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.0591
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 5 | | 0.552449 |
|
|||
|
| 2 1 | 2 2 | 6 | | 0.805155 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.034998 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.051405 |
|
|||
|
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.037101 |
|
|||
|
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.038629 |
|
|||
|
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.041100 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.043081 |
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.061681 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.042693 |
|
|||
|
| 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.037381 |
|
|||
|
| 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.041736 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9862
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198023
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028052
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.1764 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1985 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0033 % / 1.7983 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.3829
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 2 2 | 6 | | 0.218201 |
|
|||
|
| 2 1 | 3 2 | 7 | | 0.963976 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.027413 |
|
|||
|
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.057659 |
|
|||
|
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.069356 |
|
|||
|
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.050809 |
|
|||
|
| 2 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.040345 |
|
|||
|
| 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.048459 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9961
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198190
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026844
|
|||
|
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= 0.271258
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.159990 4.353549
|
|||
|
2 0.271254 7.381208
|
|||
|
|
|||
|
Converged root to diff. 0.000003 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -7.652729027824310
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.3535 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4353 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0028 % / 1.5619 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.9317
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 5 | | 0.812298 |
|
|||
|
| 2 1 | 2 2 | 6 | | -0.539941 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042400 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.062634 |
|
|||
|
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.044797 |
|
|||
|
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.043332 |
|
|||
|
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.047949 |
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.032178 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.025125 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9823
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198429
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025017
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.3812 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0327 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0024 % / 1.9648 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.0592
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 5 | | 0.552435 |
|
|||
|
| 2 1 | 2 2 | 6 | | 0.805164 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.034997 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.051403 |
|
|||
|
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.037100 |
|
|||
|
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.038629 |
|
|||
|
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.041099 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.043081 |
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.061682 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.042694 |
|
|||
|
| 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.037382 |
|
|||
|
| 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.041737 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9862
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198023
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028052
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.159990
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.159989 4.353535
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -7.763993961876224
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.3535 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4356 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0028 % / 1.5616 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.9324
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 5 | | 0.812302 |
|
|||
|
| 2 1 | 2 2 | 6 | | -0.539939 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042389 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.062618 |
|
|||
|
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.044792 |
|
|||
|
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.043332 |
|
|||
|
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.047960 |
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.032174 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.025124 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9823
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198429
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025015
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 168
|
|||
|
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= 0.450429
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1800112304 4.8983547531
|
|||
|
2 0.2855218674 7.7694452334
|
|||
|
3 0.4504272533 12.2567490480
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -7.743972198645518
|
|||
|
@@ 3 2 -7.638461561695573
|
|||
|
@@ 3 3 -7.473556175775784
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.8984 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.8285 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.1715 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1470
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 5 | | 0.863389 |
|
|||
|
| 3 1 | 2 2 | 6 | | -0.400674 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.109598 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.151953 |
|
|||
|
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.113170 |
|
|||
|
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.100441 |
|
|||
|
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.112833 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.060866 |
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.069656 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.065987 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9948
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190608
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060569
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.7694 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.7334 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.2666 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3312
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 5 | | 0.405146 |
|
|||
|
| 3 1 | 2 2 | 6 | | 0.867539 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.078552 |
|
|||
|
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.059363 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.107635 |
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.131737 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.123120 |
|
|||
|
| 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.079775 |
|
|||
|
| 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.108366 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9943
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191555
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057504
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.2567 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.5903 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.4097 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3002
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 3 2 | 7 | | 0.955213 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.096826 |
|
|||
|
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.161199 |
|
|||
|
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.113603 |
|
|||
|
| 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.120710 |
|
|||
|
| 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.129997 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9961
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191406
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057999
|
|||
|
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= 0.450427
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.180011 4.898355
|
|||
|
2 0.285522 7.769445
|
|||
|
3 0.450427 12.256749
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -7.473556175763573
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.8984 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.8285 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.1715 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1470
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 5 | | 0.863389 |
|
|||
|
| 3 1 | 2 2 | 6 | | -0.400674 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.109598 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.151953 |
|
|||
|
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.113170 |
|
|||
|
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.100441 |
|
|||
|
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.112833 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.060866 |
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.069656 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.065987 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9948
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190608
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060569
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.7694 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.7334 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.2666 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3312
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 5 | | 0.405146 |
|
|||
|
| 3 1 | 2 2 | 6 | | 0.867539 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.078552 |
|
|||
|
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.059363 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.107635 |
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.131737 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.123120 |
|
|||
|
| 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.079775 |
|
|||
|
| 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.108366 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9943
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191555
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057504
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.2567 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.5903 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.4097 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3002
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 3 2 | 7 | | 0.955213 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.096826 |
|
|||
|
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.161199 |
|
|||
|
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.113603 |
|
|||
|
| 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.120710 |
|
|||
|
| 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.129997 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9961
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191406
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057999
|
|||
|
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= 0.285522
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.180014 4.898427
|
|||
|
2 0.285524 7.769512
|
|||
|
|
|||
|
Converged root to diff. -0.000002 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -7.638459122022961
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.8984 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.8285 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.1715 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1470
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 5 | | 0.863398 |
|
|||
|
| 3 1 | 2 2 | 6 | | -0.400655 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.109599 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.151955 |
|
|||
|
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.113171 |
|
|||
|
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.100442 |
|
|||
|
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.112834 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.060863 |
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.069654 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.065984 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9948
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190608
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060569
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.7695 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.7334 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.2666 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3312
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 5 | | 0.405126 |
|
|||
|
| 3 1 | 2 2 | 6 | | 0.867548 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.078549 |
|
|||
|
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.059361 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.107637 |
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.131739 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.123122 |
|
|||
|
| 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.079775 |
|
|||
|
| 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.108367 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9943
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191555
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057504
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.180014
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.180015 4.898464
|
|||
|
|
|||
|
Converged root to diff. -0.000001 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -7.743968192057944
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.8985 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.8328 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.1672 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1478
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 5 | | 0.863423 |
|
|||
|
| 3 1 | 2 2 | 6 | | -0.400657 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.109548 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.151903 |
|
|||
|
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.113142 |
|
|||
|
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.100434 |
|
|||
|
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.112833 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.060844 |
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.069634 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.065971 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9948
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190613
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060555
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 328
|
|||
|
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= 0.410729
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1599930085 4.3536312239
|
|||
|
2 0.2712578170 7.3813006771
|
|||
|
3 0.4107254773 11.1764087674
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -7.763990420617706
|
|||
|
@@ 3 2 -7.652725612112664
|
|||
|
@@ 3 3 -7.513257951776549
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.3536 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4354 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0028 % / 1.5619 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.9317
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 5 | | 0.812288 |
|
|||
|
| 3 1 | 2 2 | 6 | | -0.539954 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042399 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.062633 |
|
|||
|
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.044796 |
|
|||
|
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.043332 |
|
|||
|
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.047948 |
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.032179 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.025126 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9823
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198429
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025017
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.3813 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0327 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0024 % / 1.9648 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.0591
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 5 | | 0.552449 |
|
|||
|
| 3 1 | 2 2 | 6 | | 0.805155 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.034998 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.051405 |
|
|||
|
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.037101 |
|
|||
|
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.038629 |
|
|||
|
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.041100 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.043081 |
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.061681 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.042693 |
|
|||
|
| 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.037381 |
|
|||
|
| 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.041736 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9862
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198023
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028052
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.1764 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1985 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0033 % / 1.7983 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.3829
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 2 2 | 6 | | 0.218201 |
|
|||
|
| 3 1 | 3 2 | 7 | | 0.963976 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.027413 |
|
|||
|
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.057659 |
|
|||
|
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.069356 |
|
|||
|
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.050809 |
|
|||
|
| 3 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.040345 |
|
|||
|
| 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.048459 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9961
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198190
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026844
|
|||
|
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= 0.410725
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.159993 4.353631
|
|||
|
2 0.271258 7.381301
|
|||
|
3 0.410725 11.176409
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -7.513257951862944
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.3536 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4354 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0028 % / 1.5619 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.9317
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 5 | | 0.812288 |
|
|||
|
| 3 1 | 2 2 | 6 | | -0.539954 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042399 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.062633 |
|
|||
|
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.044796 |
|
|||
|
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.043332 |
|
|||
|
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.047948 |
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.032179 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.025126 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9823
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198429
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025017
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.3813 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0327 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0024 % / 1.9648 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.0591
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 5 | | 0.552449 |
|
|||
|
| 3 1 | 2 2 | 6 | | 0.805155 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.034998 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.051405 |
|
|||
|
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.037101 |
|
|||
|
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.038629 |
|
|||
|
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.041100 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.043081 |
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.061681 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.042693 |
|
|||
|
| 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.037381 |
|
|||
|
| 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.041736 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9862
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198023
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028052
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.1764 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1985 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0033 % / 1.7983 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.3829
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 2 2 | 6 | | 0.218201 |
|
|||
|
| 3 1 | 3 2 | 7 | | 0.963976 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.027413 |
|
|||
|
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.057659 |
|
|||
|
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.069356 |
|
|||
|
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.050809 |
|
|||
|
| 3 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.040345 |
|
|||
|
| 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.048459 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9961
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198190
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026844
|
|||
|
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= 0.271258
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.159990 4.353549
|
|||
|
2 0.271254 7.381208
|
|||
|
|
|||
|
Converged root to diff. 0.000003 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -7.652729027824310
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.3535 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4353 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0028 % / 1.5619 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.9317
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 5 | | 0.812298 |
|
|||
|
| 3 1 | 2 2 | 6 | | -0.539941 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042400 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.062634 |
|
|||
|
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.044797 |
|
|||
|
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.043332 |
|
|||
|
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.047949 |
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.032178 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.025125 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9823
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198429
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025017
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.3812 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0327 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0024 % / 1.9648 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.0592
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 5 | | 0.552435 |
|
|||
|
| 3 1 | 2 2 | 6 | | 0.805164 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.034997 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.051403 |
|
|||
|
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.037100 |
|
|||
|
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.038629 |
|
|||
|
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.041099 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.043081 |
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.061682 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.042694 |
|
|||
|
| 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.037382 |
|
|||
|
| 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.041737 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9862
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198023
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028052
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.159990
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.159989 4.353535
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -7.763993961876224
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.3535 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4356 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0028 % / 1.5616 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.9324
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 5 | | 0.812302 |
|
|||
|
| 3 1 | 2 2 | 6 | | -0.539939 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042389 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.062618 |
|
|||
|
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.044792 |
|
|||
|
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.043332 |
|
|||
|
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.047960 |
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.032174 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.025124 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9823
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198429
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025015
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 102
|
|||
|
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= 0.708211
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4322638052 11.7624964829
|
|||
|
2 0.5983831135 16.2828328056
|
|||
|
3 0.7041614449 19.1612076234
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -7.491719623884733
|
|||
|
@@ 4 2 -7.325600315591847
|
|||
|
@@ 4 3 -7.219821984155949
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.7625 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 88.7718 %
|
|||
|
|
|||
|
Double Excitation Contribution : 11.2282 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8118
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 2 | | 0.942186 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.077226 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.077226 |
|
|||
|
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.101678 |
|
|||
|
| 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | 0.069301 |
|
|||
|
| 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | 0.069301 |
|
|||
|
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.104528 |
|
|||
|
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.147451 |
|
|||
|
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | -0.115305 |
|
|||
|
| 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | 0.096151 |
|
|||
|
| 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.111772 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9936
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188438
|
|||
|
|
|||
|
Printed all double excitations greater than 0.067017
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.2828 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.7293 %
|
|||
|
|
|||
|
Double Excitation Contribution : 98.2707 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1327
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 2 | | -0.131497 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.465659 |
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.462152 |
|
|||
|
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.210899 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.462152 |
|
|||
|
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.355361 |
|
|||
|
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.210899 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9362
|
|||
|
|
|||
|
Printed all single excitations greater than 0.026301
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198263
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.1612 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution : 100.0000 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.644781 |
|
|||
|
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | 0.274949 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.644781 |
|
|||
|
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.274949 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9913
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010000
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
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= 0.704161
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.432264 11.762500
|
|||
|
2 0.598387 16.282944
|
|||
|
3 0.704166 19.161323
|
|||
|
|
|||
|
Converged root to diff. -0.000004 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -7.219817752014237
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.7625 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 88.7719 %
|
|||
|
|
|||
|
Double Excitation Contribution : 11.2281 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8118
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 2 | | 0.942186 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.077224 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.077224 |
|
|||
|
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.101677 |
|
|||
|
| 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | 0.069300 |
|
|||
|
| 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | 0.069300 |
|
|||
|
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.104529 |
|
|||
|
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.147451 |
|
|||
|
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | -0.115305 |
|
|||
|
| 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | 0.096151 |
|
|||
|
| 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.111772 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9936
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188438
|
|||
|
|
|||
|
Printed all double excitations greater than 0.067017
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.2829 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.7293 %
|
|||
|
|
|||
|
Double Excitation Contribution : 98.2707 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1327
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 2 | | -0.131494 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.465659 |
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.462152 |
|
|||
|
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.210899 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.462152 |
|
|||
|
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.355361 |
|
|||
|
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.210899 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9362
|
|||
|
|
|||
|
Printed all single excitations greater than 0.026300
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198263
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.1613 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution : 100.0000 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.644781 |
|
|||
|
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | 0.274949 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.644781 |
|
|||
|
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.274949 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9913
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010000
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
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= 0.598387
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.432267 11.762594
|
|||
|
2 0.598491 16.285767
|
|||
|
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= 0.598491
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.432267 11.762594
|
|||
|
2 0.598491 16.285765
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -7.325492570505638
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.7626 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 88.7737 %
|
|||
|
|
|||
|
Double Excitation Contribution : 11.2263 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8121
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 2 | | 0.942196 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.077188 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.077188 |
|
|||
|
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.101648 |
|
|||
|
| 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | 0.069289 |
|
|||
|
| 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | 0.069289 |
|
|||
|
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.104541 |
|
|||
|
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.147460 |
|
|||
|
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | -0.115315 |
|
|||
|
| 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | 0.096154 |
|
|||
|
| 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.111777 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9936
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188440
|
|||
|
|
|||
|
Printed all double excitations greater than 0.067011
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.2858 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.7275 %
|
|||
|
|
|||
|
Double Excitation Contribution : 98.2725 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1326
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 2 | | -0.131426 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.465654 |
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.462154 |
|
|||
|
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.210925 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.462154 |
|
|||
|
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.355356 |
|
|||
|
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.210925 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9362
|
|||
|
|
|||
|
Printed all single excitations greater than 0.026287
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198265
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.432267
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.432272 11.762727
|
|||
|
|
|||
|
Converged root to diff. -0.000005 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -7.491711148327161
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.7627 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 88.7786 %
|
|||
|
|
|||
|
Double Excitation Contribution : 11.2214 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8128
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 2 | | 0.942222 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.077163 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.077163 |
|
|||
|
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.101627 |
|
|||
|
| 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | 0.069280 |
|
|||
|
| 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | 0.069280 |
|
|||
|
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.104496 |
|
|||
|
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.147422 |
|
|||
|
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | -0.115276 |
|
|||
|
| 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | 0.096152 |
|
|||
|
| 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.111785 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9936
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188445
|
|||
|
|
|||
|
Printed all double excitations greater than 0.066997
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 202
|
|||
|
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= 0.713177
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4337328395 11.8024709413
|
|||
|
2 0.5780121540 15.7285107998
|
|||
|
3 0.7091323202 19.2964720204
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -7.490250589525528
|
|||
|
@@ 4 2 -7.345971275095839
|
|||
|
@@ 4 3 -7.214851108879380
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.8025 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0212 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0027 % / 1.9761 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.0381
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 2 | | 0.990056 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.056380 |
|
|||
|
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.078409 |
|
|||
|
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | 0.060170 |
|
|||
|
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | -0.049654 |
|
|||
|
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.059317 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9996
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198011
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028134
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.7285 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0069 % / 99.9931 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | 0.449980 |
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.464274 |
|
|||
|
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.226090 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.464274 |
|
|||
|
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | 0.405047 |
|
|||
|
| 3 2 1 1 | 3 2 2 2 | 7 6 | (-) 47 | -0.203837 |
|
|||
|
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.226090 |
|
|||
|
| 3 2 1 1 | 2 3 2 2 | 6 7 | (-) 54 | -0.203837 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9915
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.001000
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.2965 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.2335 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0028 % / 99.7637 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0484
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 2 | | -0.048321 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.643040 |
|
|||
|
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.271634 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.643040 |
|
|||
|
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.271634 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9884
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.009664
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199766
|
|||
|
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= 0.709132
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.433733 11.802468
|
|||
|
2 0.578016 15.728621
|
|||
|
3 0.709137 19.296587
|
|||
|
|
|||
|
Converged root to diff. -0.000004 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -7.214846888042604
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.8025 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0212 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0027 % / 1.9761 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.0381
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 2 | | 0.990056 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.056380 |
|
|||
|
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.078409 |
|
|||
|
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | 0.060170 |
|
|||
|
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | -0.049654 |
|
|||
|
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.059317 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9996
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198011
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028134
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.7286 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0069 % / 99.9931 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | 0.449980 |
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.464274 |
|
|||
|
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.226090 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.464274 |
|
|||
|
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | 0.405047 |
|
|||
|
| 3 2 1 1 | 3 2 2 2 | 7 6 | (-) 47 | -0.203837 |
|
|||
|
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.226090 |
|
|||
|
| 3 2 1 1 | 2 3 2 2 | 6 7 | (-) 54 | -0.203837 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9915
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.001000
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.2966 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.2335 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0028 % / 99.7637 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0484
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 2 | | -0.048320 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.643040 |
|
|||
|
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.271634 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.643040 |
|
|||
|
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.271634 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9884
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.009664
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199766
|
|||
|
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= 0.578016
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.433729 11.802367
|
|||
|
2 0.578143 15.732066
|
|||
|
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= 0.578143
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.433729 11.802367
|
|||
|
2 0.578143 15.732063
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -7.345840744403052
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.8024 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0212 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0027 % / 1.9761 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.0381
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 2 | | 0.990056 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.056380 |
|
|||
|
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.078409 |
|
|||
|
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | 0.060170 |
|
|||
|
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | -0.049654 |
|
|||
|
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.059317 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9996
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198011
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028134
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.7321 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0069 % / 99.9931 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | 0.449961 |
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.464265 |
|
|||
|
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.226116 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.464265 |
|
|||
|
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | 0.405034 |
|
|||
|
| 3 2 1 1 | 3 2 2 2 | 7 6 | (-) 47 | -0.203861 |
|
|||
|
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.226116 |
|
|||
|
| 3 2 1 1 | 2 3 2 2 | 6 7 | (-) 54 | -0.203861 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9915
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.001000
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.433729
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.433725 11.802263
|
|||
|
|
|||
|
Converged root to diff. 0.000004 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -7.490258225835262
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.8023 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0212 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0027 % / 1.9761 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.0381
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 2 | | 0.990056 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.056380 |
|
|||
|
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.078409 |
|
|||
|
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | 0.060170 |
|
|||
|
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | -0.049654 |
|
|||
|
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.059317 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9996
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198011
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028134
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -7.8840454141
|
|||
|
Total MP2 energy: -7.9139268771
|
|||
|
Total CC2 energy: -7.9140231873
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.1478183 | 4.02234 | 32442.370 | 96.65 |
|
|||
|
| ^1A1 | 2 | 0.2549520 | 6.93760 | 55955.486 | 96.99 |
|
|||
|
| ^1A1 | 3 | 0.2851029 | 7.75804 | 62572.843 | 96.19 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.1286626 | 3.50109 | 28238.170 | 99.51 |
|
|||
|
| ^3A1 | 2 | 0.2250942 | 6.12512 | 49402.467 | 99.35 |
|
|||
|
| ^3A1 | 3 | 0.2847127 | 7.74743 | 62487.224 | 99.09 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.1888700 | 5.13942 | 41452.183 | 95.79 |
|
|||
|
| ^1B1 | 2 | 0.2928514 | 7.96889 | 64273.460 | 96.36 |
|
|||
|
| ^1B1 | 3 | 0.4606684 | 12.53542 | 101105.020 | 97.05 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.1640343 | 4.46360 | 36001.376 | 99.49 |
|
|||
|
| ^3B1 | 2 | 0.2766950 | 7.52926 | 60727.543 | 99.16 |
|
|||
|
| ^3B1 | 3 | 0.4167582 | 11.34057 | 91467.843 | 99.42 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.1888700 | 5.13942 | 41452.183 | 95.79 |
|
|||
|
| ^1B2 | 2 | 0.2928514 | 7.96889 | 64273.460 | 96.36 |
|
|||
|
| ^1B2 | 3 | 0.4606684 | 12.53542 | 101105.020 | 97.05 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.1640343 | 4.46360 | 36001.376 | 99.49 |
|
|||
|
| ^3B2 | 2 | 0.2766950 | 7.52926 | 60727.543 | 99.16 |
|
|||
|
| ^3B2 | 3 | 0.4167582 | 11.34057 | 91467.843 | 99.42 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.4452790 | 12.11666 | 97727.446 | 95.63 |
|
|||
|
| ^1A2 | 2 | 0.7367728 | 20.04861 | 161702.940 | 0.18 |
|
|||
|
| ^1A2 | 3 | 0.8743978 | 23.79357 | 191908.133 | 0.00 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.4423032 | 12.03568 | 97074.333 | 99.43 |
|
|||
|
| ^3A2 | 2 | 0.7362070 | 20.03321 | 161578.764 | 0.00 |
|
|||
|
| ^3A2 | 3 | 0.8743996 | 23.79362 | 191908.531 | 0.00 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -7.7662048726
|
|||
|
2 ^1A1 -7.6590712301
|
|||
|
3 ^1A1 -7.6289203354
|
|||
|
1 ^3A1 -7.7853606160
|
|||
|
2 ^3A1 -7.6889289820
|
|||
|
3 ^3A1 -7.6293104421
|
|||
|
1 ^1B1 -7.7251531448
|
|||
|
2 ^1B1 -7.6211717540
|
|||
|
3 ^1B1 -7.4533548167
|
|||
|
1 ^3B1 -7.7499888485
|
|||
|
2 ^3B1 -7.6373281415
|
|||
|
3 ^3B1 -7.4972650254
|
|||
|
1 ^1B2 -7.7251531448
|
|||
|
2 ^1B2 -7.6211717540
|
|||
|
3 ^1B2 -7.4533548167
|
|||
|
1 ^3B2 -7.7499888485
|
|||
|
2 ^3B2 -7.6373281415
|
|||
|
3 ^3B2 -7.4972650254
|
|||
|
1 ^1A2 -7.4687441736
|
|||
|
2 ^1A2 -7.1772503751
|
|||
|
3 ^1A2 -7.0396253879
|
|||
|
1 ^3A2 -7.4717199772
|
|||
|
2 ^3A2 -7.1778161612
|
|||
|
3 ^3A2 -7.0396235722
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -7.8840454141
|
|||
|
Total RSTAR energy: -7.9140231873
|
|||
|
Total CCSD energy: -7.9239369098
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.1395744 | 3.79801 | 30633.032 | 91.80 |
|
|||
|
| ^1A1 | 2 | 0.2454817 | 6.67990 | 53877.015 | 92.55 |
|
|||
|
| ^1A1 | 3 | 0.2791176 | 7.59518 | 61259.230 | 92.20 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.1266158 | 3.44539 | 27788.958 | 98.80 |
|
|||
|
| ^3A1 | 2 | 0.2213589 | 6.02348 | 48582.670 | 98.44 |
|
|||
|
| ^3A1 | 3 | 0.2782996 | 7.57292 | 61079.703 | 97.91 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.1800620 | 4.89974 | 39519.045 | 90.91 |
|
|||
|
| ^1B1 | 2 | 0.2855750 | 7.77089 | 62676.464 | 91.81 |
|
|||
|
| ^1B1 | 3 | 0.4504293 | 12.25680 | 98857.805 | 91.67 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.1599853 | 4.35342 | 35112.705 | 98.45 |
|
|||
|
| ^3B1 | 2 | 0.2712534 | 7.38118 | 59533.239 | 98.05 |
|
|||
|
| ^3B1 | 3 | 0.4107288 | 11.17650 | 90144.557 | 98.22 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.1800620 | 4.89974 | 39519.045 | 90.91 |
|
|||
|
| ^1B2 | 2 | 0.2855750 | 7.77089 | 62676.464 | 91.81 |
|
|||
|
| ^1B2 | 3 | 0.4504293 | 12.25680 | 98857.805 | 91.67 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.1599853 | 4.35342 | 35112.705 | 98.45 |
|
|||
|
| ^3B2 | 2 | 0.2712534 | 7.38118 | 59533.239 | 98.05 |
|
|||
|
| ^3B2 | 3 | 0.4107288 | 11.17650 | 90144.557 | 98.22 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.4323773 | 11.76558 | 94895.839 | 88.92 |
|
|||
|
| ^1A2 | 2 | 0.6023278 | 16.39017 | 132195.675 | 1.67 |
|
|||
|
| ^1A2 | 3 | 0.7082111 | 19.27140 | 155434.359 | 0.00 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.4337273 | 11.80232 | 95192.140 | 98.04 |
|
|||
|
| ^3A2 | 2 | 0.5819331 | 15.83520 | 127719.549 | 0.00 |
|
|||
|
| ^3A2 | 3 | 0.7131767 | 19.40652 | 156524.182 | 0.23 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -7.7843625454
|
|||
|
2 ^1A1 -7.6784551634
|
|||
|
3 ^1A1 -7.6448193196
|
|||
|
1 ^3A1 -7.7973211006
|
|||
|
2 ^3A1 -7.7025779758
|
|||
|
3 ^3A1 -7.6456373053
|
|||
|
1 ^1B1 -7.7438748908
|
|||
|
2 ^1B1 -7.6383619243
|
|||
|
3 ^1B1 -7.4735076044
|
|||
|
1 ^3B1 -7.7639516513
|
|||
|
2 ^3B1 -7.6526835101
|
|||
|
3 ^3B1 -7.5132080850
|
|||
|
1 ^1B2 -7.7438748908
|
|||
|
2 ^1B2 -7.6383619243
|
|||
|
3 ^1B2 -7.4735076044
|
|||
|
1 ^3B2 -7.7639516513
|
|||
|
2 ^3B2 -7.6526835101
|
|||
|
3 ^3B2 -7.5132080850
|
|||
|
1 ^1A2 -7.4915596495
|
|||
|
2 ^1A2 -7.3216090878
|
|||
|
3 ^1A2 -7.2157258546
|
|||
|
1 ^3A2 -7.4902096018
|
|||
|
2 ^3A2 -7.3420038218
|
|||
|
3 ^3A2 -7.2107602527
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -7.8840454141
|
|||
|
Total RSTAR energy: -7.9239369098
|
|||
|
Total CC3 energy: -7.9239834291
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.1394652 | 3.79504 | 30609.077 | 91.71 |
|
|||
|
| ^1A1 | 2 | 0.2454792 | 6.67983 | 53876.460 | 92.49 |
|
|||
|
| ^1A1 | 3 | 0.2791130 | 7.59505 | 61258.229 | 92.12 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.1266837 | 3.44724 | 27803.853 | 98.79 |
|
|||
|
| ^3A1 | 2 | 0.2214246 | 6.02527 | 48597.072 | 98.42 |
|
|||
|
| ^3A1 | 3 | 0.2782994 | 7.57291 | 61079.667 | 97.89 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.1800152 | 4.89846 | 39508.777 | 90.83 |
|
|||
|
| ^1B1 | 2 | 0.2855243 | 7.76951 | 62665.341 | 91.73 |
|
|||
|
| ^1B1 | 3 | 0.4504273 | 12.25675 | 98857.354 | 91.59 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.1599895 | 4.35353 | 35113.629 | 98.44 |
|
|||
|
| ^3B1 | 2 | 0.2712544 | 7.38121 | 59533.459 | 98.03 |
|
|||
|
| ^3B1 | 3 | 0.4107255 | 11.17641 | 90143.822 | 98.20 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.1800152 | 4.89846 | 39508.777 | 90.83 |
|
|||
|
| ^1B2 | 2 | 0.2855243 | 7.76951 | 62665.341 | 91.73 |
|
|||
|
| ^1B2 | 3 | 0.4504273 | 12.25675 | 98857.354 | 91.59 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.1599895 | 4.35353 | 35113.629 | 98.44 |
|
|||
|
| ^3B2 | 2 | 0.2712544 | 7.38121 | 59533.459 | 98.03 |
|
|||
|
| ^3B2 | 3 | 0.4107255 | 11.17641 | 90143.822 | 98.20 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.4322723 | 11.76273 | 94872.799 | 88.78 |
|
|||
|
| ^1A2 | 2 | 0.5984909 | 16.28576 | 131353.559 | 1.73 |
|
|||
|
| ^1A2 | 3 | 0.7041657 | 19.16132 | 154546.501 | 0.00 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.4337252 | 11.80226 | 95191.678 | 98.02 |
|
|||
|
| ^3A2 | 2 | 0.5781427 | 15.73206 | 126887.651 | 0.00 |
|
|||
|
| ^3A2 | 3 | 0.7091365 | 19.29659 | 155637.479 | 0.23 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -7.7845182111
|
|||
|
2 ^1A1 -7.6785042136
|
|||
|
3 ^1A1 -7.6448703962
|
|||
|
1 ^3A1 -7.7972997542
|
|||
|
2 ^3A1 -7.7025588763
|
|||
|
3 ^3A1 -7.6456839847
|
|||
|
1 ^1B1 -7.7439681921
|
|||
|
2 ^1B1 -7.6384591220
|
|||
|
3 ^1B1 -7.4735561758
|
|||
|
1 ^3B1 -7.7639939619
|
|||
|
2 ^3B1 -7.6527290278
|
|||
|
3 ^3B1 -7.5132579519
|
|||
|
1 ^1B2 -7.7439681921
|
|||
|
2 ^1B2 -7.6384591220
|
|||
|
3 ^1B2 -7.4735561758
|
|||
|
1 ^3B2 -7.7639939619
|
|||
|
2 ^3B2 -7.6527290278
|
|||
|
3 ^3B2 -7.5132579519
|
|||
|
1 ^1A2 -7.4917111483
|
|||
|
2 ^1A2 -7.3254925705
|
|||
|
3 ^1A2 -7.2198177520
|
|||
|
1 ^3A2 -7.4902582258
|
|||
|
2 ^3A2 -7.3458407444
|
|||
|
3 ^3A2 -7.2148468880
|
|||
|
|
|||
|
1 a.u. = 27.21138 eV.
|
|||
|
1 a.u. = 219474.62934 cm-1.
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* END OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
CPU and wall time for CC : 203.494 31.557
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 17:20:05 2019
|
|||
|
Host name : nazare086.cluster
|
|||
|
|
|||
|
|
|||
|
.-------------------------------------.
|
|||
|
| End of Coupled Cluster Section (CC) |
|
|||
|
`-------------------------------------'
|
|||
|
|
|||
|
Total CPU time used in DALTON: 3 minutes 24 seconds
|
|||
|
Total wall time used in DALTON: 31.62 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 17:20:05 2019
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Host name : nazare086.cluster
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