7986 lines
322 KiB
Plaintext
7986 lines
322 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 17:21:53 2019
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Host name : nazare078.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-FC
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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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.FREEZE
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1 0
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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 3.300
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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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|
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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 -0.41449314 Isotope 1
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1 : 0.00000000 0.00000000 2.88550686 Isotope 1
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|
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The following elements were found: X Y
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|
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SYMGRP: Point group information
|
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-------------------------------
|
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|
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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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* 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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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
|
|||
|
|
|||
|
| 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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|
|
|||
|
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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|
|||
|
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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|
|||
|
Number of atom types : 2
|
|||
|
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]
|
|||
|
H 1 1.0000 7 5 [4s1p|2s1p]
|
|||
|
----------------------------------------------------------------------
|
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|
total: 2 4.0000 34 20
|
|||
|
----------------------------------------------------------------------
|
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|
Cartesian basis used.
|
|||
|
(Note that d, f, ... atomic GTOs are not all normalized.)
|
|||
|
|
|||
|
Threshold for neglecting AO integrals: 1.00D-12
|
|||
|
|
|||
|
|
|||
|
Cartesian Coordinates (a.u.)
|
|||
|
----------------------------
|
|||
|
|
|||
|
Total number of coordinates: 6
|
|||
|
Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.4144931411
|
|||
|
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.8855068589
|
|||
|
|
|||
|
|
|||
|
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 : 1.746285 0.000000
|
|||
|
|
|||
|
|
|||
|
Max interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr)
|
|||
|
between atoms 2 and 1, "H " and "Li ".
|
|||
|
|
|||
|
Min HX interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr)
|
|||
|
|
|||
|
|
|||
|
Bond distances (Angstrom):
|
|||
|
--------------------------
|
|||
|
|
|||
|
atom 1 atom 2 distance
|
|||
|
------ ------ --------
|
|||
|
bond distance: H Li 1.746285
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Principal moments of inertia (u*A**2) and principal axes
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
IA 0.000000 0.000000 0.000000 1.000000
|
|||
|
IB 2.687345 0.000000 1.000000 0.000000
|
|||
|
IC 2.687345 1.000000 0.000000 0.000000
|
|||
|
|
|||
|
|
|||
|
Rotational constants
|
|||
|
--------------------
|
|||
|
|
|||
|
@ The molecule is linear.
|
|||
|
|
|||
|
B = 188058.84 MHz ( 6.272968 cm-1)
|
|||
|
|
|||
|
|
|||
|
@ Nuclear repulsion energy : 0.909090909091 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 1.64202744 4.17361717 13.92168836
|
|||
|
|
|||
|
|
|||
|
|
|||
|
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: 0.02 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
|
|||
|
-2.481103 -0.577372 -0.171678 -0.073847
|
|||
|
|
|||
|
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 17:21:53 2019
|
|||
|
Host name : nazare078.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
|
|||
|
|
|||
|
-Implicit frozen core calculation
|
|||
|
-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 -7.93076522318 6.05D-01 -7.93D+00 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.968439
|
|||
|
@ MULPOP Li 0.64; H -0.64;
|
|||
|
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 2 -7.97774833259 1.56D-01 -4.70D-02 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.999648
|
|||
|
@ MULPOP Li 0.36; H -0.36;
|
|||
|
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 3 -7.98179157811 2.73D-02 -4.04D-03 2 0 0 0
|
|||
|
Virial theorem: -V/T = 2.006331
|
|||
|
@ MULPOP Li 0.23; H -0.23;
|
|||
|
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 4 -7.98203335986 4.43D-03 -2.42D-04 2 0 0 0
|
|||
|
Virial theorem: -V/T = 2.006993
|
|||
|
@ MULPOP Li 0.18; H -0.18;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 5 -7.98204420005 1.30D-03 -1.08D-05 2 0 0 0
|
|||
|
Virial theorem: -V/T = 2.006922
|
|||
|
@ MULPOP Li 0.17; H -0.17;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 6 -7.98204545872 2.10D-04 -1.26D-06 2 0 0 0
|
|||
|
Virial theorem: -V/T = 2.006900
|
|||
|
@ MULPOP Li 0.17; H -0.17;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 7 -7.98204548306 1.33D-05 -2.43D-08 2 0 0 0
|
|||
|
Virial theorem: -V/T = 2.006893
|
|||
|
@ MULPOP Li 0.17; H -0.17;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 8 -7.98204548312 1.58D-06 -5.97D-11 2 0 0 0
|
|||
|
Virial theorem: -V/T = 2.006893
|
|||
|
@ MULPOP Li 0.17; H -0.17;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 9 -7.98204548312 2.53D-07 -1.09D-12 2 0 0 0
|
|||
|
|
|||
|
@ *** DIIS converged in 9 iterations !
|
|||
|
@ Converged SCF energy, gradient: -7.982045483117 2.53D-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 -2.46211327 -0.29193513 -0.00122170 0.10151587 0.14860045
|
|||
|
0.26907063 0.36300503 0.53384273 0.73034240 0.91122811
|
|||
|
1.98857537
|
|||
|
|
|||
|
2 B1 0.04135138 0.17511184 0.36194639 1.76373878
|
|||
|
|
|||
|
3 B2 0.04135138 0.17511184 0.36194639 1.76373878
|
|||
|
|
|||
|
4 A2 0.36300503
|
|||
|
|
|||
|
E(LUMO) : -0.00122170 au (symmetry 1)
|
|||
|
- E(HOMO) : -0.29193513 au (symmetry 1)
|
|||
|
------------------------------------------
|
|||
|
gap : 0.29071343 au
|
|||
|
|
|||
|
--- Writing SIRIFC interface file
|
|||
|
|
|||
|
CPU and wall time for SCF : 0.018 0.005
|
|||
|
|
|||
|
|
|||
|
.-----------------------------------.
|
|||
|
| --- Final results from SIRIUS --- |
|
|||
|
`-----------------------------------'
|
|||
|
|
|||
|
|
|||
|
@ Spin multiplicity: 1
|
|||
|
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
|||
|
@ Total charge of molecule: 0
|
|||
|
|
|||
|
@ Final HF energy: -7.982045483117
|
|||
|
@ Nuclear repulsion: 0.909090909091
|
|||
|
@ Electronic energy: -8.891136392208
|
|||
|
|
|||
|
@ Final gradient norm: 0.000000252705
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 17:21:53 2019
|
|||
|
Host name : nazare078.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 0.9999 -0.0241 0.1284 -0.0121 -0.4384 -0.2802 -0.0000
|
|||
|
2 Li :s 0.0011 0.2785 0.0555 0.0658 -1.4000 -0.8687 -0.0000
|
|||
|
3 Li :s -0.0043 0.1273 -0.7965 0.6215 1.6987 0.4372 0.0000
|
|||
|
4 Li :pz -0.0116 0.2446 0.2161 -0.3654 0.6874 -0.9108 -0.0000
|
|||
|
5 Li :pz 0.0024 0.0227 0.4863 1.1406 -0.2315 0.2840 0.0000
|
|||
|
6 Li :dxx -0.0004 -0.0177 0.0031 -0.0043 -0.0529 -0.1902 -0.5000
|
|||
|
7 Li :dyy -0.0004 -0.0177 0.0031 -0.0043 -0.0529 -0.1902 0.5000
|
|||
|
8 Li :dzz -0.0038 0.0248 -0.0220 0.0400 -0.0809 0.2636 -0.0000
|
|||
|
9 H :s 0.0043 0.6517 0.1204 -0.1672 0.0230 0.1719 0.0000
|
|||
|
10 H :s 0.0076 -0.0350 0.0201 -0.5280 -0.2928 0.5203 0.0000
|
|||
|
11 H :pz -0.0016 -0.0107 0.0005 0.0066 0.0029 0.0159 0.0000
|
|||
|
|
|||
|
Orbital 8 9 10 11
|
|||
|
1 Li :s 0.5993 -0.7645 -0.0792 0.5279
|
|||
|
2 Li :s 1.5275 -3.5128 0.0487 1.5728
|
|||
|
3 Li :s 0.2022 -0.4029 -0.2807 0.0269
|
|||
|
4 Li :pz 1.8712 0.2948 0.0954 1.1172
|
|||
|
5 Li :pz 0.0889 0.0010 -0.2766 -0.0766
|
|||
|
6 Li :dxx -0.4221 1.0156 -0.1120 -0.3343
|
|||
|
7 Li :dyy -0.4221 1.0156 -0.1120 -0.3343
|
|||
|
8 Li :dzz 0.8683 1.1994 0.1636 0.1878
|
|||
|
9 H :s 0.1238 -0.1425 -2.4278 0.1351
|
|||
|
10 H :s -3.0591 -0.3060 2.5663 -1.6053
|
|||
|
11 H :pz 0.0174 0.0401 0.0308 1.1547
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 2 (B1 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4
|
|||
|
1 Li :px 0.0935 -1.2680 0.1607 -0.1625
|
|||
|
2 Li :px 0.9369 0.8747 -0.0578 0.0365
|
|||
|
3 Li :dxz -0.0544 0.1246 0.9903 -0.2754
|
|||
|
4 H :px 0.0067 -0.0102 0.0034 1.0449
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 3 (B2 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4
|
|||
|
1 Li :py 0.0935 -1.2680 0.1607 -0.1625
|
|||
|
2 Li :py 0.9369 0.8747 -0.0578 0.0365
|
|||
|
3 Li :dyz -0.0544 0.1246 0.9903 -0.2754
|
|||
|
4 H :py 0.0067 -0.0102 0.0034 1.0449
|
|||
|
|
|||
|
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 17:21:53 2019
|
|||
|
Host name : nazare078.cluster
|
|||
|
|
|||
|
NOTE: 1 informational messages have been issued.
|
|||
|
Check output, result, and error files for "INFO".
|
|||
|
|
|||
|
|
|||
|
.---------------------------------------.
|
|||
|
| End of Wave Function Section (SIRIUS) |
|
|||
|
`---------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
.------------------------------------------.
|
|||
|
| Starting in Coupled Cluster Section (CC) |
|
|||
|
`------------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* START OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
I am freezing!
|
|||
|
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -2.4621
|
|||
|
In total frozen-core per symmetry-class: 1 0 0 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 9
|
|||
|
Number of t2 amplitudes : 66
|
|||
|
Total number of amplitudes in ccsd : 75
|
|||
|
|
|||
|
Iter. 1: Coupled cluster MP2 energy : -8.0046289860336426
|
|||
|
Iter. 1: Coupled cluster CC2 energy : -8.0046264545728736
|
|||
|
Iter. 2: Coupled cluster CC2 energy : -8.0047867829200889
|
|||
|
Iter. 3: Coupled cluster CC2 energy : -8.0048086081165515
|
|||
|
Iter. 4: Coupled cluster CC2 energy : -8.0048045584399485
|
|||
|
Iter. 5: Coupled cluster CC2 energy : -8.0048048689535296
|
|||
|
Iter. 6: Coupled cluster CC2 energy : -8.0048048942387471
|
|||
|
Iter. 7: Coupled cluster CC2 energy : -8.0048048971101995
|
|||
|
|
|||
|
CC2 energy converged to within 0.10D-07 is -8.004804897110
|
|||
|
Final 2-norm of the CC vector function: 5.01461234D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -7.9820454831
|
|||
|
|
|||
|
Total MP2 energy: -8.0046289860
|
|||
|
|
|||
|
Total CC2 energy: -8.0048048971
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 75
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 1
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 2
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 3
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1301885760 3.5426113617
|
|||
|
2 0.2438968742 6.6367715518
|
|||
|
3 0.2756096799 7.4997208909
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -7.874616321094075
|
|||
|
@@ 1 2 -7.760908022899052
|
|||
|
@@ 1 3 -7.729195217242385
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.5426 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.6234 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.3766 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6743
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | 0.944217 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.214461 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.108835 |
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.132917 |
|
|||
|
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.078625 |
|
|||
|
| 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | -0.063508 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9886
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195574
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041840
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.6368 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2320 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.7680 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.9268
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 1 | 2 | | 0.964649 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.055000 |
|
|||
|
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.118999 |
|
|||
|
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.045896 |
|
|||
|
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.048358 |
|
|||
|
| 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | -0.053697 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9773
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197213
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033275
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.4997 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.3102 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.6898 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5081
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | -0.233053 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.934414 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.121564 |
|
|||
|
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.126365 |
|
|||
|
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.082841 |
|
|||
|
| 1 1 1 1 | 8 3 1 1 | 8 3 | 31 | -0.068427 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9848
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195254
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043312
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 141
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 1
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 2
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 3
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1083606225 2.9486425311
|
|||
|
2 0.2075226717 5.6469791532
|
|||
|
3 0.2756692035 7.5013406112
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -7.896444274645633
|
|||
|
@@ 1 2 -7.797282225362707
|
|||
|
@@ 1 3 -7.729135693614497
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 2.9486 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4882 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 0.5118 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.9417
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | 0.897414 |
|
|||
|
| 1 1 | 2 1 | 2 | | -0.345475 |
|
|||
|
| 1 1 | 4 1 | 4 | | 0.202902 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.043081 |
|
|||
|
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037520 |
|
|||
|
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | -0.032686 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9850
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199487
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014309
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.6470 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3597 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 0.6403 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.4568
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | 0.327867 |
|
|||
|
| 1 1 | 2 1 | 2 | | 0.874415 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.281194 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.061207 |
|
|||
|
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.022064 |
|
|||
|
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.019251 |
|
|||
|
| 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | -0.032478 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9782
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199359
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016004
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.5013 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9419 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.0581 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.6699
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | -0.253537 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.933548 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.040450 |
|
|||
|
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.042286 |
|
|||
|
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.059661 |
|
|||
|
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.042531 |
|
|||
|
| 1 1 1 1 | 8 3 1 1 | 8 3 | (-) 31 | -0.034038 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9725
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198939
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020573
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 44
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 1
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 2
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 5
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1673044052 4.5525844505
|
|||
|
2 0.2725090435 7.4153482826
|
|||
|
3 0.4393772195 11.9560623318
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -7.837500491888614
|
|||
|
@@ 2 2 -7.732295853639393
|
|||
|
@@ 2 3 -7.565427677652996
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.5526 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.9341 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.0659 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3290
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 1 | 1 | | 0.915984 |
|
|||
|
| 2 1 | 2 1 | 2 | | -0.327117 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.110266 |
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.130787 |
|
|||
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.088733 |
|
|||
|
| 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.067633 |
|
|||
|
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.050834 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9952
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194868
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045015
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.4153 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4613 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5387 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5861
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 1 | 1 | | 0.332146 |
|
|||
|
| 2 1 | 2 1 | 2 | | 0.916934 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.064217 |
|
|||
|
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.098478 |
|
|||
|
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.107382 |
|
|||
|
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.101094 |
|
|||
|
| 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | -0.067485 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9956
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195409
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042609
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.9561 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2532 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.7468 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0685
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 3 1 | 3 | | 0.978304 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.060805 |
|
|||
|
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.049671 |
|
|||
|
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.071185 |
|
|||
|
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.089438 |
|
|||
|
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.089665 |
|
|||
|
| 2 1 1 1 | 2 7 1 1 | 2 7 | 26 | -0.076677 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9951
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196217
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038713
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 84
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 1
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 2
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 45
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1527739635 4.1571910178
|
|||
|
2 0.2653273497 7.2199244544
|
|||
|
3 0.3957791862 10.7696994987
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -7.852030933619178
|
|||
|
@@ 2 2 -7.739477547398852
|
|||
|
@@ 2 3 -7.609025710883926
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.1572 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3368 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 0.6632 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.2384
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 1 | 1 | | 0.889713 |
|
|||
|
| 2 1 | 2 1 | 2 | | -0.411465 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.035656 |
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.049830 |
|
|||
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.031733 |
|
|||
|
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.031397 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9832
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199336
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016288
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.2199 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0950 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 0.9050 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.4643
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 1 | 1 | | 0.432377 |
|
|||
|
| 2 1 | 2 1 | 2 | | 0.879796 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.027271 |
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.037502 |
|
|||
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.020179 |
|
|||
|
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.038417 |
|
|||
|
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.048643 |
|
|||
|
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.033452 |
|
|||
|
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.029916 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9846
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199093
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019026
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.7697 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3082 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 0.6918 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.9814
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 2 1 | 2 | | -0.224699 |
|
|||
|
| 2 1 | 3 1 | 3 | | -0.966391 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.022020 |
|
|||
|
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.019120 |
|
|||
|
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.038979 |
|
|||
|
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.042883 |
|
|||
|
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.031696 |
|
|||
|
| 2 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | -0.025688 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9951
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199307
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016635
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 44
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 1
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 2
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 5
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1673044052 4.5525844505
|
|||
|
2 0.2725090435 7.4153482826
|
|||
|
3 0.4393772195 11.9560623318
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -7.837500491888613
|
|||
|
@@ 3 2 -7.732295853639394
|
|||
|
@@ 3 3 -7.565427677652998
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.5526 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.9341 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.0659 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3290
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 1 | 1 | | 0.915984 |
|
|||
|
| 3 1 | 2 1 | 2 | | -0.327117 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.110266 |
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.130787 |
|
|||
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.088733 |
|
|||
|
| 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.067633 |
|
|||
|
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.050834 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9952
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194868
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045015
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.4153 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4613 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5387 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5861
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 1 | 1 | | 0.332146 |
|
|||
|
| 3 1 | 2 1 | 2 | | 0.916934 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.064217 |
|
|||
|
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.098478 |
|
|||
|
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.107382 |
|
|||
|
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.101094 |
|
|||
|
| 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | -0.067485 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9956
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195409
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042609
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.9561 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2532 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.7468 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0685
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 3 1 | 3 | | 0.978304 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.060805 |
|
|||
|
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.049671 |
|
|||
|
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.071185 |
|
|||
|
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.089438 |
|
|||
|
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.089665 |
|
|||
|
| 3 1 1 1 | 2 7 1 1 | 2 7 | 26 | -0.076677 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9951
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196217
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038713
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 84
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 1
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 2
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 45
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1527739635 4.1571910178
|
|||
|
2 0.2653273497 7.2199244544
|
|||
|
3 0.3957791862 10.7696994987
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -7.852030933619179
|
|||
|
@@ 3 2 -7.739477547398853
|
|||
|
@@ 3 3 -7.609025710883928
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.1572 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3368 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 0.6632 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.2384
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 1 | 1 | | 0.889713 |
|
|||
|
| 3 1 | 2 1 | 2 | | -0.411465 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.035656 |
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.049830 |
|
|||
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.031733 |
|
|||
|
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.031397 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9832
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199336
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016288
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.2199 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0950 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 0.9050 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.4643
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 1 | 1 | | 0.432377 |
|
|||
|
| 3 1 | 2 1 | 2 | | 0.879796 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.027271 |
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.037502 |
|
|||
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.020179 |
|
|||
|
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.038417 |
|
|||
|
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.048643 |
|
|||
|
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.033452 |
|
|||
|
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.029916 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9846
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199093
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019026
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.7697 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3082 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 0.6918 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.9814
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 2 1 | 2 | | -0.224699 |
|
|||
|
| 3 1 | 3 1 | 3 | | -0.966391 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.022020 |
|
|||
|
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.019120 |
|
|||
|
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.038979 |
|
|||
|
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.042883 |
|
|||
|
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.031696 |
|
|||
|
| 3 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | -0.025688 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9951
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199307
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016635
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 26
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 1
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 2
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 3
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4266456142 11.6096177297
|
|||
|
2 0.6674093540 18.1611323578
|
|||
|
3 0.8003335035 21.7781824607
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -7.578159282901435
|
|||
|
@@ 4 2 -7.337395543082229
|
|||
|
@@ 4 3 -7.204471393579800
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.6096 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.6791 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.3209 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2183
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 1 | 1 | | 0.973032 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.060711 |
|
|||
|
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.050790 |
|
|||
|
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.101974 |
|
|||
|
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.112804 |
|
|||
|
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.107686 |
|
|||
|
| 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | -0.068635 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9962
|
|||
|
|
|||
|
Printed all single excitations greater than 0.973032
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046134
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.1611 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.3110 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.6890 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0559
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 1 | 1 | | 0.055766 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.998194 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9998
|
|||
|
|
|||
|
Printed all single excitations greater than 0.055766
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199689
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.7782 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 1 1 | 2 1 | 2 | 0.707121 |
|
|||
|
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.707093 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
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: 51
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 1
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 27
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 28
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4267416185 11.6122301399
|
|||
|
2 0.6665730304 18.1383748346
|
|||
|
3 0.8003341227 21.7781993082
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -7.578063278590305
|
|||
|
@@ 4 2 -7.338231866696701
|
|||
|
@@ 4 3 -7.204470774444166
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.6122 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2657 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 0.7343 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.6268
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 1 | 1 | | 0.996322 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.041331 |
|
|||
|
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.050848 |
|
|||
|
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.041359 |
|
|||
|
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | 0.034544 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9999
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199264
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017138
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.1384 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 1 1 | 1 1 | (-) 1 | 1.000000 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.001000
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.7782 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0006 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 99.9994 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0025
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 1 | 1 | | -0.002482 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.999997 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.000496
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199999
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 9
|
|||
|
Number of t2 amplitudes : 66
|
|||
|
Total number of amplitudes in ccsd : 75
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -8.0048048971101995
|
|||
|
Iter. 1: Coupled cluster CCSD energy : -8.0104354524792569
|
|||
|
Iter. 2: Coupled cluster CCSD energy : -8.0128614801669631
|
|||
|
Iter. 3: Coupled cluster CCSD energy : -8.0130615447937359
|
|||
|
Iter. 4: Coupled cluster CCSD energy : -8.0131723681761589
|
|||
|
Iter. 5: Coupled cluster CCSD energy : -8.0131604769596159
|
|||
|
Iter. 6: Coupled cluster CCSD energy : -8.0131617540182152
|
|||
|
Iter. 7: Coupled cluster CCSD energy : -8.0131652500330759
|
|||
|
Iter. 8: Coupled cluster CCSD energy : -8.0131659729612981
|
|||
|
Iter. 9: Coupled cluster CCSD energy : -8.0131658894636324
|
|||
|
Iter. 10: Coupled cluster CCSD energy : -8.0131658614344996
|
|||
|
Iter. 11: Coupled cluster CCSD energy : -8.0131658665238774
|
|||
|
|
|||
|
CCSD energy converged to within 0.10D-07 is -8.013165866524
|
|||
|
Final 2-norm of the CC vector function: 5.40235761D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -7.9820454831
|
|||
|
|
|||
|
Total RSTAR energy: -8.0048048971
|
|||
|
|
|||
|
Total CCSD energy: -8.0131658665
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 75
|
|||
|
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 0.1203228787 3.2741520817
|
|||
|
2 0.2342413276 6.3740307629
|
|||
|
3 0.2681096801 7.2956355166
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -7.892842987816721
|
|||
|
@@ 1 2 -7.778924538933508
|
|||
|
@@ 1 3 -7.745056186387434
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.2742 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.7204 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.2796 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.9543
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | 0.910751 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.213550 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.134835 |
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.196497 |
|
|||
|
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.148915 |
|
|||
|
| 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | -0.125799 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9848
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189442
|
|||
|
|
|||
|
Printed all double excitations greater than 0.064124
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.3740 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.3488 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.6512 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.4742
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 1 | 2 | | 0.933564 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.192523 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.101367 |
|
|||
|
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.178246 |
|
|||
|
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.056583 |
|
|||
|
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.107384 |
|
|||
|
| 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | -0.115660 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9893
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192197
|
|||
|
|
|||
|
Printed all double excitations greater than 0.055321
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.2956 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.4109 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.5891 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0706
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | -0.241982 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.903369 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.141249 |
|
|||
|
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.173968 |
|
|||
|
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.144565 |
|
|||
|
| 1 1 1 1 | 8 3 1 1 | 8 3 | 31 | -0.131113 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9813
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190169
|
|||
|
|
|||
|
Printed all double excitations greater than 0.061933
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 141
|
|||
|
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 0.1054563779 2.8696140178
|
|||
|
2 0.2048067298 5.5730746136
|
|||
|
3 0.2676408033 7.2828767280
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -7.907709488574056
|
|||
|
@@ 1 2 -7.808359136717233
|
|||
|
@@ 1 3 -7.745525063255020
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 2.8696 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6682 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.3318 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.6073
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | 0.906564 |
|
|||
|
| 1 1 | 2 1 | 2 | | -0.314870 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.063775 |
|
|||
|
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.060902 |
|
|||
|
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | -0.060807 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9656
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198664
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023081
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.5731 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4249 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.5751 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.9049
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | 0.264173 |
|
|||
|
| 1 1 | 2 1 | 2 | | 0.891408 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.278694 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.087576 |
|
|||
|
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.032423 |
|
|||
|
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | -0.026099 |
|
|||
|
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.041036 |
|
|||
|
| 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | -0.053391 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9778
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198419
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025101
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.2829 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4505 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.5495 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1825
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | -0.257746 |
|
|||
|
| 1 1 | 2 1 | 2 | | -0.197443 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.927948 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.043571 |
|
|||
|
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.064229 |
|
|||
|
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.089829 |
|
|||
|
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.073862 |
|
|||
|
| 1 1 1 1 | 8 3 1 1 | 8 3 | (-) 31 | -0.066720 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9952
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197434
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031935
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 44
|
|||
|
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 0.1573559386 4.2818729026
|
|||
|
2 0.2629104890 7.1541583302
|
|||
|
3 0.4278144949 11.6414245904
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -7.855809927938068
|
|||
|
@@ 2 2 -7.750255377480752
|
|||
|
@@ 2 3 -7.585351371659113
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.2819 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.2175 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.7825 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8765
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 1 | 1 | | 0.879122 |
|
|||
|
| 2 1 | 2 1 | 2 | | -0.339282 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.136417 |
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.177725 |
|
|||
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.142576 |
|
|||
|
| 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.129738 |
|
|||
|
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.068350 |
|
|||
|
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.077076 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9929
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188910
|
|||
|
|
|||
|
Printed all double excitations greater than 0.065674
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.1542 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.8275 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.1725 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.9716
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 1 | 1 | | 0.354292 |
|
|||
|
| 2 1 | 2 1 | 2 | | 0.876710 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076969 |
|
|||
|
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.136757 |
|
|||
|
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.162427 |
|
|||
|
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.160366 |
|
|||
|
| 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | -0.128050 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9936
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189555
|
|||
|
|
|||
|
Printed all double excitations greater than 0.063789
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.6414 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.8754 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.1246 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.9794
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 3 1 | 3 | | 0.942791 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.128625 |
|
|||
|
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.170329 |
|
|||
|
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.172562 |
|
|||
|
| 2 1 1 1 | 2 7 1 1 | 2 7 | 26 | -0.145096 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9926
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189605
|
|||
|
|
|||
|
Printed all double excitations greater than 0.063638
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 84
|
|||
|
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 0.1459077595 3.9703521039
|
|||
|
2 0.2574218401 7.0048045952
|
|||
|
3 0.3887465320 10.5783312415
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -7.867258106988708
|
|||
|
@@ 2 2 -7.755744026415574
|
|||
|
@@ 2 3 -7.624419334563577
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.9704 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9045 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.0955 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8354
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 1 | 1 | | 0.883542 |
|
|||
|
| 2 1 | 2 1 | 2 | | -0.412155 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.059355 |
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.079612 |
|
|||
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.061944 |
|
|||
|
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.060310 |
|
|||
|
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031052 |
|
|||
|
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.031672 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9848
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197893
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028951
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.0048 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.6024 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.3976 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.3804
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 1 | 1 | | 0.431276 |
|
|||
|
| 2 1 | 2 1 | 2 | | 0.874593 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031910 |
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045707 |
|
|||
|
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.033853 |
|
|||
|
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.062007 |
|
|||
|
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.080559 |
|
|||
|
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.065868 |
|
|||
|
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.059301 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9866
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197588
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030968
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.5783 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8733 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.1267 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.7839
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 3 1 | 3 | | -0.966553 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031272 |
|
|||
|
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.029849 |
|
|||
|
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.068345 |
|
|||
|
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.077392 |
|
|||
|
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.060972 |
|
|||
|
| 2 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | -0.051255 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9763
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197862
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029166
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 44
|
|||
|
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 0.1573559386 4.2818729026
|
|||
|
2 0.2629104890 7.1541583302
|
|||
|
3 0.4278144949 11.6414245904
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -7.855809927938068
|
|||
|
@@ 3 2 -7.750255377480752
|
|||
|
@@ 3 3 -7.585351371659113
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.2819 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.2175 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.7825 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8765
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 1 | 1 | | 0.879122 |
|
|||
|
| 3 1 | 2 1 | 2 | | -0.339282 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.136417 |
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.177725 |
|
|||
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.142576 |
|
|||
|
| 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.129738 |
|
|||
|
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.068350 |
|
|||
|
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.077076 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9929
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188910
|
|||
|
|
|||
|
Printed all double excitations greater than 0.065674
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.1542 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.8275 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.1725 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.9716
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 1 | 1 | | 0.354292 |
|
|||
|
| 3 1 | 2 1 | 2 | | 0.876710 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076969 |
|
|||
|
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.136757 |
|
|||
|
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.162427 |
|
|||
|
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.160366 |
|
|||
|
| 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | -0.128050 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9936
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189555
|
|||
|
|
|||
|
Printed all double excitations greater than 0.063789
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.6414 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.8754 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.1246 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.9794
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 3 1 | 3 | | 0.942791 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.128625 |
|
|||
|
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.170329 |
|
|||
|
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.172562 |
|
|||
|
| 3 1 1 1 | 2 7 1 1 | 2 7 | 26 | -0.145096 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9926
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189605
|
|||
|
|
|||
|
Printed all double excitations greater than 0.063638
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 84
|
|||
|
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 0.1459077595 3.9703521039
|
|||
|
2 0.2574218401 7.0048045952
|
|||
|
3 0.3887465320 10.5783312415
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -7.867258106988709
|
|||
|
@@ 3 2 -7.755744026415574
|
|||
|
@@ 3 3 -7.624419334563576
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.9704 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9045 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.0955 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8354
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 1 | 1 | | 0.883542 |
|
|||
|
| 3 1 | 2 1 | 2 | | -0.412155 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.059355 |
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.079612 |
|
|||
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.061944 |
|
|||
|
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.060310 |
|
|||
|
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031052 |
|
|||
|
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.031672 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9848
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197893
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028951
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.0048 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.6024 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.3976 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.3804
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 1 | 1 | | 0.431276 |
|
|||
|
| 3 1 | 2 1 | 2 | | 0.874593 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031910 |
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045707 |
|
|||
|
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.033853 |
|
|||
|
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.062007 |
|
|||
|
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.080559 |
|
|||
|
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.065868 |
|
|||
|
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.059301 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9866
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197588
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030968
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.5783 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8733 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.1267 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.7839
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 3 1 | 3 | | -0.966553 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031272 |
|
|||
|
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.029849 |
|
|||
|
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.068345 |
|
|||
|
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.077392 |
|
|||
|
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.060972 |
|
|||
|
| 3 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | -0.051255 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9763
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197862
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029166
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 26
|
|||
|
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 0.4148550266 11.2887795209
|
|||
|
2 0.5712700855 15.5450497837
|
|||
|
3 0.6639196086 18.0661715551
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -7.598310839900619
|
|||
|
@@ 4 2 -7.441895781041893
|
|||
|
@@ 4 3 -7.349246257887407
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.2888 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 88.6513 %
|
|||
|
|
|||
|
Double Excitation Contribution : 11.3487 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.7949
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 1 | 1 | | 0.941548 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.136484 |
|
|||
|
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.173879 |
|
|||
|
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.154843 |
|
|||
|
| 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | -0.133094 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9885
|
|||
|
|
|||
|
Printed all single excitations greater than 0.941548
|
|||
|
|
|||
|
Printed all double excitations greater than 0.067376
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.5450 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.4185 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.5815 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0648
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 1 | 1 | | -0.064690 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.644657 |
|
|||
|
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.405427 |
|
|||
|
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.266769 |
|
|||
|
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.405427 |
|
|||
|
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.266769 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9438
|
|||
|
|
|||
|
Printed all single excitations greater than 0.012938
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199581
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.0662 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 1 1 | 2 1 | 2 | 0.632112 |
|
|||
|
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.298514 |
|
|||
|
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.632109 |
|
|||
|
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | 0.298518 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9886
|
|||
|
|
|||
|
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: 51
|
|||
|
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 0.4153247448 11.3015612027
|
|||
|
2 0.5589023446 15.2085064335
|
|||
|
3 0.6688097881 18.1992401079
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -7.597841121722566
|
|||
|
@@ 4 2 -7.454263521970541
|
|||
|
@@ 4 3 -7.344356078406183
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.3016 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4556 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.5444 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1889
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 1 | 1 | | 0.987196 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.072518 |
|
|||
|
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.091754 |
|
|||
|
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.080709 |
|
|||
|
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | 0.069730 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9998
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197439
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031902
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.2085 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 1 1 | 1 1 | (-) 1 | 0.649066 |
|
|||
|
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.411332 |
|
|||
|
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.283881 |
|
|||
|
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.411335 |
|
|||
|
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.283875 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9596
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.001000
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.1992 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1230 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 99.8770 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0351
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 1 | 1 | | 0.035076 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.630252 |
|
|||
|
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.295884 |
|
|||
|
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.630244 |
|
|||
|
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.295890 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9853
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.007015
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199877
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 9
|
|||
|
Number of t2 amplitudes : 66
|
|||
|
Total number of amplitudes in ccsd : 75
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -8.0131658665238774
|
|||
|
Iter. 1: Coupled cluster CC3 energy : -8.0131658741598137
|
|||
|
|
|||
|
CC3 energy converged to within 0.10D-07 is -8.013165874160
|
|||
|
Final 2-norm of the CC vector function: 1.78818614D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -7.9820454831
|
|||
|
|
|||
|
Total RSTAR energy: -8.0131658665
|
|||
|
|
|||
|
Total CC3 energy: -8.0131658742
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 75
|
|||
|
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= 0.268110
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1203228971 3.2741525832
|
|||
|
2 0.2342413319 6.3740308808
|
|||
|
3 0.2681096894 7.2956357680
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -7.892842977022855
|
|||
|
@@ 1 2 -7.778924542235850
|
|||
|
@@ 1 3 -7.745056184786480
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.2742 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.7203 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.2797 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.9543
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | 0.910751 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.213550 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.134835 |
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.196497 |
|
|||
|
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.148915 |
|
|||
|
| 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | -0.125799 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9848
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189442
|
|||
|
|
|||
|
Printed all double excitations greater than 0.064124
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.3740 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.3488 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.6512 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.4742
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 1 | 2 | | 0.933564 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.192523 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.101367 |
|
|||
|
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.178246 |
|
|||
|
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.056583 |
|
|||
|
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.107384 |
|
|||
|
| 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | -0.115660 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9893
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192197
|
|||
|
|
|||
|
Printed all double excitations greater than 0.055321
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.2956 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.4109 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.5891 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0706
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | -0.241982 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.903369 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.141249 |
|
|||
|
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.173968 |
|
|||
|
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.144565 |
|
|||
|
| 1 1 1 1 | 8 3 1 1 | 8 3 | 31 | -0.131113 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9813
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190169
|
|||
|
|
|||
|
Printed all double excitations greater than 0.061933
|
|||
|
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= 0.268110
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.120323 3.274153
|
|||
|
2 0.234241 6.374031
|
|||
|
3 0.268110 7.295636
|
|||
|
|
|||
|
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 -7.745056184786480
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.2742 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.7203 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.2797 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.9543
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | 0.910751 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.213550 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.134835 |
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.196497 |
|
|||
|
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.148915 |
|
|||
|
| 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | -0.125799 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9848
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189442
|
|||
|
|
|||
|
Printed all double excitations greater than 0.064124
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.3740 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.3488 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.6512 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.4742
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 1 | 2 | | 0.933564 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.192523 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.101367 |
|
|||
|
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.178246 |
|
|||
|
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.056583 |
|
|||
|
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.107384 |
|
|||
|
| 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | -0.115660 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9893
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192197
|
|||
|
|
|||
|
Printed all double excitations greater than 0.055321
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.2956 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.4109 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.5891 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0706
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | -0.241982 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.903369 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.141249 |
|
|||
|
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.173968 |
|
|||
|
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.144565 |
|
|||
|
| 1 1 1 1 | 8 3 1 1 | 8 3 | 31 | -0.131113 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9813
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190169
|
|||
|
|
|||
|
Printed all double excitations greater than 0.061933
|
|||
|
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= 0.234241
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.120323 3.274153
|
|||
|
2 0.234241 6.374031
|
|||
|
|
|||
|
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 -7.778924542235850
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.2742 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.7203 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.2797 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.9543
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | 0.910751 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.213550 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.134835 |
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.196497 |
|
|||
|
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.148915 |
|
|||
|
| 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | -0.125799 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9848
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189442
|
|||
|
|
|||
|
Printed all double excitations greater than 0.064124
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.3740 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.3488 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.6512 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.4742
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 1 | 2 | | 0.933564 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.192523 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.101367 |
|
|||
|
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.178246 |
|
|||
|
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.056583 |
|
|||
|
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.107384 |
|
|||
|
| 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | -0.115660 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9893
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192197
|
|||
|
|
|||
|
Printed all double excitations greater than 0.055321
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.120323
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.120323 3.274153
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -7.892842977022855
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.2742 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.7203 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.2797 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.9543
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | 0.910751 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.213550 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.134835 |
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.196497 |
|
|||
|
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.148915 |
|
|||
|
| 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | -0.125799 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9848
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189442
|
|||
|
|
|||
|
Printed all double excitations greater than 0.064124
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 141
|
|||
|
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= 0.267641
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1054563826 2.8696141456
|
|||
|
2 0.2048067461 5.5730750580
|
|||
|
3 0.2676408160 7.2828770745
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -7.907709491514627
|
|||
|
@@ 1 2 -7.808359128021283
|
|||
|
@@ 1 3 -7.745525058156326
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 2.8696 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6682 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.3318 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.6073
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | 0.906564 |
|
|||
|
| 1 1 | 2 1 | 2 | | -0.314870 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.063775 |
|
|||
|
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.060902 |
|
|||
|
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | -0.060807 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9656
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198664
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023081
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.5731 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4249 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.5751 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.9049
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | 0.264173 |
|
|||
|
| 1 1 | 2 1 | 2 | | 0.891408 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.278694 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.087576 |
|
|||
|
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.032423 |
|
|||
|
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | -0.026099 |
|
|||
|
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.041036 |
|
|||
|
| 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | -0.053391 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9778
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198419
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025101
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.2829 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4505 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.5495 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1825
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | -0.257746 |
|
|||
|
| 1 1 | 2 1 | 2 | | -0.197443 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.927948 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.043571 |
|
|||
|
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.064229 |
|
|||
|
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.089829 |
|
|||
|
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.073862 |
|
|||
|
| 1 1 1 1 | 8 3 1 1 | 8 3 | (-) 31 | -0.066720 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9952
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197434
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031935
|
|||
|
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= 0.267641
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.105456 2.869614
|
|||
|
2 0.204807 5.573075
|
|||
|
3 0.267641 7.282877
|
|||
|
|
|||
|
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 -7.745525058156326
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 2.8696 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6682 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.3318 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.6073
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | 0.906564 |
|
|||
|
| 1 1 | 2 1 | 2 | | -0.314870 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.063775 |
|
|||
|
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.060902 |
|
|||
|
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | -0.060807 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9656
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198664
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023081
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.5731 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4249 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.5751 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.9049
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | 0.264173 |
|
|||
|
| 1 1 | 2 1 | 2 | | 0.891408 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.278694 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.087576 |
|
|||
|
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.032423 |
|
|||
|
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | -0.026099 |
|
|||
|
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.041036 |
|
|||
|
| 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | -0.053391 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9778
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198419
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025101
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.2829 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4505 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.5495 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1825
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | -0.257746 |
|
|||
|
| 1 1 | 2 1 | 2 | | -0.197443 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.927948 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.043571 |
|
|||
|
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.064229 |
|
|||
|
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.089829 |
|
|||
|
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.073862 |
|
|||
|
| 1 1 1 1 | 8 3 1 1 | 8 3 | (-) 31 | -0.066720 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9952
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197434
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031935
|
|||
|
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= 0.204807
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.105456 2.869614
|
|||
|
2 0.204807 5.573075
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -7.808359128021283
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 2.8696 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6682 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.3318 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.6073
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | 0.906564 |
|
|||
|
| 1 1 | 2 1 | 2 | | -0.314870 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.063775 |
|
|||
|
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.060902 |
|
|||
|
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | -0.060807 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9656
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198664
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023081
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.5731 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4249 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.5751 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.9049
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | 0.264173 |
|
|||
|
| 1 1 | 2 1 | 2 | | 0.891408 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.278694 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.087576 |
|
|||
|
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.032423 |
|
|||
|
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | -0.026099 |
|
|||
|
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.041036 |
|
|||
|
| 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | -0.053391 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9778
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198419
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025101
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.105456
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.105456 2.869614
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -7.907709491514627
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 2.8696 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6682 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.3318 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.6073
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | 0.906564 |
|
|||
|
| 1 1 | 2 1 | 2 | | -0.314870 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.063775 |
|
|||
|
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.060902 |
|
|||
|
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | -0.060807 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9656
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198664
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023081
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 44
|
|||
|
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= 0.427814
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1573559483 4.2818731675
|
|||
|
2 0.2629104989 7.1541585983
|
|||
|
3 0.4278145048 11.6414248616
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -7.855809925839439
|
|||
|
@@ 2 2 -7.750255375263549
|
|||
|
@@ 2 3 -7.585351369328640
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.2819 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.2175 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.7825 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8765
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 1 | 1 | | 0.879122 |
|
|||
|
| 2 1 | 2 1 | 2 | | -0.339282 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.136417 |
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.177725 |
|
|||
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.142576 |
|
|||
|
| 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.129738 |
|
|||
|
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.068350 |
|
|||
|
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.077076 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9929
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188910
|
|||
|
|
|||
|
Printed all double excitations greater than 0.065674
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.1542 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.8275 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.1725 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.9716
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 1 | 1 | | 0.354292 |
|
|||
|
| 2 1 | 2 1 | 2 | | 0.876710 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076969 |
|
|||
|
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.136757 |
|
|||
|
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.162427 |
|
|||
|
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.160366 |
|
|||
|
| 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | -0.128050 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9936
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189555
|
|||
|
|
|||
|
Printed all double excitations greater than 0.063789
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.6414 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.8754 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.1246 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.9794
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 3 1 | 3 | | 0.942791 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.128625 |
|
|||
|
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.170329 |
|
|||
|
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.172562 |
|
|||
|
| 2 1 1 1 | 2 7 1 1 | 2 7 | 26 | -0.145096 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9926
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189605
|
|||
|
|
|||
|
Printed all double excitations greater than 0.063638
|
|||
|
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= 0.427815
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.157356 4.281873
|
|||
|
2 0.262910 7.154159
|
|||
|
3 0.427815 11.641425
|
|||
|
|
|||
|
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 -7.585351369328639
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.2819 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.2175 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.7825 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8765
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 1 | 1 | | 0.879122 |
|
|||
|
| 2 1 | 2 1 | 2 | | -0.339282 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.136417 |
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.177725 |
|
|||
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.142576 |
|
|||
|
| 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.129738 |
|
|||
|
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.068350 |
|
|||
|
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.077076 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9929
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188910
|
|||
|
|
|||
|
Printed all double excitations greater than 0.065674
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.1542 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.8275 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.1725 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.9716
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 1 | 1 | | 0.354292 |
|
|||
|
| 2 1 | 2 1 | 2 | | 0.876710 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076969 |
|
|||
|
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.136757 |
|
|||
|
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.162427 |
|
|||
|
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.160366 |
|
|||
|
| 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | -0.128050 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9936
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189555
|
|||
|
|
|||
|
Printed all double excitations greater than 0.063789
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.6414 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.8754 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.1246 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.9794
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 3 1 | 3 | | 0.942791 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.128625 |
|
|||
|
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.170329 |
|
|||
|
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.172562 |
|
|||
|
| 2 1 1 1 | 2 7 1 1 | 2 7 | 26 | -0.145096 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9926
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189605
|
|||
|
|
|||
|
Printed all double excitations greater than 0.063638
|
|||
|
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= 0.262910
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.157356 4.281873
|
|||
|
2 0.262910 7.154159
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -7.750255375263549
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.2819 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.2175 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.7825 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8765
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 1 | 1 | | 0.879122 |
|
|||
|
| 2 1 | 2 1 | 2 | | -0.339282 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.136417 |
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.177725 |
|
|||
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.142576 |
|
|||
|
| 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.129738 |
|
|||
|
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.068350 |
|
|||
|
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.077076 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9929
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188910
|
|||
|
|
|||
|
Printed all double excitations greater than 0.065674
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.1542 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.8275 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.1725 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.9716
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 1 | 1 | | 0.354292 |
|
|||
|
| 2 1 | 2 1 | 2 | | 0.876710 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076969 |
|
|||
|
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.136757 |
|
|||
|
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.162427 |
|
|||
|
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.160366 |
|
|||
|
| 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | -0.128050 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9936
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189555
|
|||
|
|
|||
|
Printed all double excitations greater than 0.063789
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.157356
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.157356 4.281873
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -7.855809925839439
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.2819 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.2175 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.7825 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8765
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 1 | 1 | | 0.879122 |
|
|||
|
| 2 1 | 2 1 | 2 | | -0.339282 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.136417 |
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.177725 |
|
|||
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.142576 |
|
|||
|
| 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.129738 |
|
|||
|
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.068350 |
|
|||
|
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.077076 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9929
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188910
|
|||
|
|
|||
|
Printed all double excitations greater than 0.065674
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 84
|
|||
|
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= 0.388747
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1459077712 3.9703524208
|
|||
|
2 0.2574218521 7.0048049213
|
|||
|
3 0.3887465450 10.5783315960
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -7.867258102981454
|
|||
|
@@ 2 2 -7.755744022066630
|
|||
|
@@ 2 3 -7.624419329170851
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.9704 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9045 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.0955 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8354
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 1 | 1 | | 0.883542 |
|
|||
|
| 2 1 | 2 1 | 2 | | -0.412155 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.059355 |
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.079612 |
|
|||
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.061944 |
|
|||
|
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.060310 |
|
|||
|
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031052 |
|
|||
|
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.031672 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9848
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197893
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028951
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.0048 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.6024 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.3976 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.3804
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 1 | 1 | | 0.431276 |
|
|||
|
| 2 1 | 2 1 | 2 | | 0.874593 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031910 |
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045707 |
|
|||
|
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.033853 |
|
|||
|
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.062007 |
|
|||
|
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.080559 |
|
|||
|
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.065868 |
|
|||
|
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.059301 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9866
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197588
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030968
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.5783 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8733 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.1267 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.7839
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 3 1 | 3 | | -0.966553 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031272 |
|
|||
|
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.029849 |
|
|||
|
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.068345 |
|
|||
|
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.077392 |
|
|||
|
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.060972 |
|
|||
|
| 2 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | -0.051255 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9763
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197862
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029166
|
|||
|
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= 0.388747
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.145908 3.970352
|
|||
|
2 0.257422 7.004805
|
|||
|
3 0.388747 10.578332
|
|||
|
|
|||
|
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 -7.624419329170851
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.9704 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9045 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.0955 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8354
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 1 | 1 | | 0.883542 |
|
|||
|
| 2 1 | 2 1 | 2 | | -0.412155 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.059355 |
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.079612 |
|
|||
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.061944 |
|
|||
|
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.060310 |
|
|||
|
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031052 |
|
|||
|
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.031672 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9848
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197893
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028951
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.0048 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.6024 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.3976 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.3804
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 1 | 1 | | 0.431276 |
|
|||
|
| 2 1 | 2 1 | 2 | | 0.874593 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031910 |
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045707 |
|
|||
|
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.033853 |
|
|||
|
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.062007 |
|
|||
|
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.080559 |
|
|||
|
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.065868 |
|
|||
|
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.059301 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9866
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197588
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030968
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.5783 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8733 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.1267 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.7839
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 3 1 | 3 | | -0.966553 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031272 |
|
|||
|
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.029849 |
|
|||
|
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.068345 |
|
|||
|
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.077392 |
|
|||
|
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.060972 |
|
|||
|
| 2 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | -0.051255 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9763
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197862
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029166
|
|||
|
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= 0.257422
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.145908 3.970352
|
|||
|
2 0.257422 7.004805
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -7.755744022066630
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.9704 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9045 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.0955 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8354
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 1 | 1 | | 0.883542 |
|
|||
|
| 2 1 | 2 1 | 2 | | -0.412155 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.059355 |
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.079612 |
|
|||
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.061944 |
|
|||
|
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.060310 |
|
|||
|
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031052 |
|
|||
|
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.031672 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9848
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197893
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028951
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.0048 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.6024 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.3976 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.3804
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 1 | 1 | | 0.431276 |
|
|||
|
| 2 1 | 2 1 | 2 | | 0.874593 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031910 |
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045707 |
|
|||
|
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.033853 |
|
|||
|
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.062007 |
|
|||
|
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.080559 |
|
|||
|
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.065868 |
|
|||
|
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.059301 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9866
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197588
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030968
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.145908
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.145908 3.970352
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -7.867258102981454
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.9704 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9045 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.0955 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8354
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 1 | 1 | | 0.883542 |
|
|||
|
| 2 1 | 2 1 | 2 | | -0.412155 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.059355 |
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.079612 |
|
|||
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.061944 |
|
|||
|
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.060310 |
|
|||
|
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031052 |
|
|||
|
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.031672 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9848
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197893
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028951
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 44
|
|||
|
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= 0.427814
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1573559483 4.2818731675
|
|||
|
2 0.2629104989 7.1541585983
|
|||
|
3 0.4278145048 11.6414248616
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -7.855809925839439
|
|||
|
@@ 3 2 -7.750255375263549
|
|||
|
@@ 3 3 -7.585351369328640
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.2819 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.2175 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.7825 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8765
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 1 | 1 | | 0.879122 |
|
|||
|
| 3 1 | 2 1 | 2 | | -0.339282 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.136417 |
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.177725 |
|
|||
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.142576 |
|
|||
|
| 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.129738 |
|
|||
|
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.068350 |
|
|||
|
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.077076 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9929
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188910
|
|||
|
|
|||
|
Printed all double excitations greater than 0.065674
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.1542 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.8275 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.1725 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.9716
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 1 | 1 | | 0.354292 |
|
|||
|
| 3 1 | 2 1 | 2 | | 0.876710 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076969 |
|
|||
|
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.136757 |
|
|||
|
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.162427 |
|
|||
|
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.160366 |
|
|||
|
| 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | -0.128050 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9936
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189555
|
|||
|
|
|||
|
Printed all double excitations greater than 0.063789
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.6414 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.8754 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.1246 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.9794
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 3 1 | 3 | | 0.942791 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.128625 |
|
|||
|
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.170329 |
|
|||
|
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.172562 |
|
|||
|
| 3 1 1 1 | 2 7 1 1 | 2 7 | 26 | -0.145096 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9926
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189605
|
|||
|
|
|||
|
Printed all double excitations greater than 0.063638
|
|||
|
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= 0.427815
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.157356 4.281873
|
|||
|
2 0.262910 7.154159
|
|||
|
3 0.427815 11.641425
|
|||
|
|
|||
|
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 -7.585351369328640
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.2819 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.2175 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.7825 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8765
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 1 | 1 | | 0.879122 |
|
|||
|
| 3 1 | 2 1 | 2 | | -0.339282 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.136417 |
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.177725 |
|
|||
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.142576 |
|
|||
|
| 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.129738 |
|
|||
|
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.068350 |
|
|||
|
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.077076 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9929
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188910
|
|||
|
|
|||
|
Printed all double excitations greater than 0.065674
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.1542 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.8275 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.1725 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.9716
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 1 | 1 | | 0.354292 |
|
|||
|
| 3 1 | 2 1 | 2 | | 0.876710 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076969 |
|
|||
|
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.136757 |
|
|||
|
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.162427 |
|
|||
|
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.160366 |
|
|||
|
| 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | -0.128050 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9936
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189555
|
|||
|
|
|||
|
Printed all double excitations greater than 0.063789
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.6414 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.8754 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.1246 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.9794
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 3 1 | 3 | | 0.942791 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.128625 |
|
|||
|
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.170329 |
|
|||
|
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.172562 |
|
|||
|
| 3 1 1 1 | 2 7 1 1 | 2 7 | 26 | -0.145096 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9926
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189605
|
|||
|
|
|||
|
Printed all double excitations greater than 0.063638
|
|||
|
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= 0.262910
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.157356 4.281873
|
|||
|
2 0.262910 7.154159
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -7.750255375263549
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.2819 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.2175 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.7825 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8765
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 1 | 1 | | 0.879122 |
|
|||
|
| 3 1 | 2 1 | 2 | | -0.339282 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.136417 |
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.177725 |
|
|||
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.142576 |
|
|||
|
| 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.129738 |
|
|||
|
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.068350 |
|
|||
|
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.077076 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9929
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188910
|
|||
|
|
|||
|
Printed all double excitations greater than 0.065674
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.1542 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.8275 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.1725 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.9716
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 1 | 1 | | 0.354292 |
|
|||
|
| 3 1 | 2 1 | 2 | | 0.876710 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076969 |
|
|||
|
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.136757 |
|
|||
|
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.162427 |
|
|||
|
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.160366 |
|
|||
|
| 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | -0.128050 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9936
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189555
|
|||
|
|
|||
|
Printed all double excitations greater than 0.063789
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.157356
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.157356 4.281873
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -7.855809925839439
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.2819 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.2175 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.7825 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8765
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 1 | 1 | | 0.879122 |
|
|||
|
| 3 1 | 2 1 | 2 | | -0.339282 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.136417 |
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.177725 |
|
|||
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.142576 |
|
|||
|
| 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.129738 |
|
|||
|
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.068350 |
|
|||
|
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.077076 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9929
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188910
|
|||
|
|
|||
|
Printed all double excitations greater than 0.065674
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 84
|
|||
|
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= 0.388747
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1459077712 3.9703524208
|
|||
|
2 0.2574218521 7.0048049213
|
|||
|
3 0.3887465450 10.5783315960
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -7.867258102981454
|
|||
|
@@ 3 2 -7.755744022066630
|
|||
|
@@ 3 3 -7.624419329170851
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.9704 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9045 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.0955 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8354
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 1 | 1 | | 0.883542 |
|
|||
|
| 3 1 | 2 1 | 2 | | -0.412155 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.059355 |
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.079612 |
|
|||
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.061944 |
|
|||
|
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.060310 |
|
|||
|
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031052 |
|
|||
|
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.031672 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9848
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197893
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028951
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.0048 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.6024 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.3976 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.3804
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 1 | 1 | | 0.431276 |
|
|||
|
| 3 1 | 2 1 | 2 | | 0.874593 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031910 |
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045707 |
|
|||
|
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.033853 |
|
|||
|
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.062007 |
|
|||
|
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.080559 |
|
|||
|
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.065868 |
|
|||
|
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.059301 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9866
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197588
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030968
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.5783 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8733 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.1267 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.7839
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 3 1 | 3 | | -0.966553 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031272 |
|
|||
|
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.029849 |
|
|||
|
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.068345 |
|
|||
|
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.077392 |
|
|||
|
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.060972 |
|
|||
|
| 3 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | -0.051255 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9763
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197862
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029166
|
|||
|
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= 0.388747
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.145908 3.970352
|
|||
|
2 0.257422 7.004805
|
|||
|
3 0.388747 10.578332
|
|||
|
|
|||
|
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 -7.624419329170851
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.9704 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9045 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.0955 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8354
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 1 | 1 | | 0.883542 |
|
|||
|
| 3 1 | 2 1 | 2 | | -0.412155 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.059355 |
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.079612 |
|
|||
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.061944 |
|
|||
|
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.060310 |
|
|||
|
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031052 |
|
|||
|
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.031672 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9848
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197893
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028951
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.0048 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.6024 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.3976 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.3804
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 1 | 1 | | 0.431276 |
|
|||
|
| 3 1 | 2 1 | 2 | | 0.874593 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031910 |
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045707 |
|
|||
|
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.033853 |
|
|||
|
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.062007 |
|
|||
|
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.080559 |
|
|||
|
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.065868 |
|
|||
|
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.059301 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9866
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197588
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030968
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.5783 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8733 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.1267 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.7839
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 3 1 | 3 | | -0.966553 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031272 |
|
|||
|
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.029849 |
|
|||
|
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.068345 |
|
|||
|
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.077392 |
|
|||
|
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.060972 |
|
|||
|
| 3 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | -0.051255 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9763
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197862
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029166
|
|||
|
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= 0.257422
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.145908 3.970352
|
|||
|
2 0.257422 7.004805
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -7.755744022066630
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.9704 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9045 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.0955 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8354
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 1 | 1 | | 0.883542 |
|
|||
|
| 3 1 | 2 1 | 2 | | -0.412155 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.059355 |
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.079612 |
|
|||
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.061944 |
|
|||
|
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.060310 |
|
|||
|
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031052 |
|
|||
|
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.031672 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9848
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197893
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028951
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.0048 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.6024 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.3976 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.3804
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 1 | 1 | | 0.431276 |
|
|||
|
| 3 1 | 2 1 | 2 | | 0.874593 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031910 |
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045707 |
|
|||
|
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.033853 |
|
|||
|
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.062007 |
|
|||
|
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.080559 |
|
|||
|
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.065868 |
|
|||
|
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.059301 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9866
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197588
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030968
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.145908
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.145908 3.970352
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -7.867258102981454
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.9704 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9045 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.0955 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8354
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 1 | 1 | | 0.883542 |
|
|||
|
| 3 1 | 2 1 | 2 | | -0.412155 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.059355 |
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.079612 |
|
|||
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.061944 |
|
|||
|
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.060310 |
|
|||
|
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031052 |
|
|||
|
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.031672 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9848
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197893
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028951
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 26
|
|||
|
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= 0.663920
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4148550362 11.2887797816
|
|||
|
2 0.5712700933 15.5450499976
|
|||
|
3 0.6639196163 18.0661717629
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -7.598310837954423
|
|||
|
@@ 4 2 -7.441895780816557
|
|||
|
@@ 4 3 -7.349246257887416
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.2888 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 88.6513 %
|
|||
|
|
|||
|
Double Excitation Contribution : 11.3487 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.7949
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 1 | 1 | | 0.941548 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.136484 |
|
|||
|
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.173879 |
|
|||
|
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.154843 |
|
|||
|
| 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | -0.133094 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9885
|
|||
|
|
|||
|
Printed all single excitations greater than 0.941548
|
|||
|
|
|||
|
Printed all double excitations greater than 0.067376
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.5450 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.4185 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.5815 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0648
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 1 | 1 | | -0.064690 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.644657 |
|
|||
|
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.405427 |
|
|||
|
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.266769 |
|
|||
|
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.405427 |
|
|||
|
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.266769 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9438
|
|||
|
|
|||
|
Printed all single excitations greater than 0.064690
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199581
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.0662 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 1 1 | 2 1 | 2 | 0.632112 |
|
|||
|
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.298514 |
|
|||
|
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.632109 |
|
|||
|
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | 0.298518 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9886
|
|||
|
|
|||
|
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= 0.663920
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.414855 11.288780
|
|||
|
2 0.571270 15.545050
|
|||
|
3 0.663920 18.066172
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -7.349246257887416
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.2888 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 88.6513 %
|
|||
|
|
|||
|
Double Excitation Contribution : 11.3487 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.7949
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 1 | 1 | | 0.941548 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.136484 |
|
|||
|
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.173879 |
|
|||
|
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.154843 |
|
|||
|
| 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | -0.133094 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9885
|
|||
|
|
|||
|
Printed all single excitations greater than 0.941548
|
|||
|
|
|||
|
Printed all double excitations greater than 0.067376
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.5450 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.4185 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.5815 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0648
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 1 | 1 | | -0.064690 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.644657 |
|
|||
|
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.405427 |
|
|||
|
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.266769 |
|
|||
|
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.405427 |
|
|||
|
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.266769 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9438
|
|||
|
|
|||
|
Printed all single excitations greater than 0.064690
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199581
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.0662 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 1 1 | 2 1 | 2 | 0.632112 |
|
|||
|
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.298514 |
|
|||
|
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.632109 |
|
|||
|
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | 0.298518 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9886
|
|||
|
|
|||
|
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= 0.571270
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.414855 11.288780
|
|||
|
2 0.571270 15.545050
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -7.441895780816557
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.2888 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 88.6513 %
|
|||
|
|
|||
|
Double Excitation Contribution : 11.3487 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.7949
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 1 | 1 | | 0.941548 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.136484 |
|
|||
|
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.173879 |
|
|||
|
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.154843 |
|
|||
|
| 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | -0.133094 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9885
|
|||
|
|
|||
|
Printed all single excitations greater than 0.941548
|
|||
|
|
|||
|
Printed all double excitations greater than 0.067376
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.5450 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.4185 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.5815 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0648
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 1 | 1 | | -0.064690 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.644657 |
|
|||
|
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.405427 |
|
|||
|
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.266769 |
|
|||
|
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.405427 |
|
|||
|
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.266769 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9438
|
|||
|
|
|||
|
Printed all single excitations greater than 0.064690
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199581
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.414855
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.414855 11.288780
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -7.598310837954423
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.2888 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 88.6513 %
|
|||
|
|
|||
|
Double Excitation Contribution : 11.3487 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.7949
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 1 | 1 | | 0.941548 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.136484 |
|
|||
|
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.173879 |
|
|||
|
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.154843 |
|
|||
|
| 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | -0.133094 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9885
|
|||
|
|
|||
|
Printed all single excitations greater than 0.941548
|
|||
|
|
|||
|
Printed all double excitations greater than 0.067376
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 51
|
|||
|
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= 0.668810
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4153247579 11.3015615578
|
|||
|
2 0.5589023522 15.2085066413
|
|||
|
3 0.6688097958 18.1992403161
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -7.597841116308226
|
|||
|
@@ 4 2 -7.454263521970551
|
|||
|
@@ 4 3 -7.344356078390588
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.3016 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4556 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.5444 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1889
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 1 | 1 | | 0.987196 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.072518 |
|
|||
|
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.091754 |
|
|||
|
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.080709 |
|
|||
|
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | 0.069730 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9998
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197439
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031902
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.2085 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 1 1 | 1 1 | (-) 1 | 0.649066 |
|
|||
|
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.411332 |
|
|||
|
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.283881 |
|
|||
|
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.411335 |
|
|||
|
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.283875 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9596
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.001000
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.1992 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1230 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 99.8770 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0351
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 1 | 1 | | 0.035076 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.630252 |
|
|||
|
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.295884 |
|
|||
|
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.630244 |
|
|||
|
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.295890 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9853
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.007015
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199877
|
|||
|
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= 0.668810
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.415325 11.301562
|
|||
|
2 0.558902 15.208507
|
|||
|
3 0.668810 18.199240
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -7.344356078390589
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.3016 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4556 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.5444 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1889
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 1 | 1 | | 0.987196 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.072518 |
|
|||
|
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.091754 |
|
|||
|
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.080709 |
|
|||
|
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | 0.069730 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9998
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197439
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031902
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.2085 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 1 1 | 1 1 | (-) 1 | 0.649066 |
|
|||
|
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.411332 |
|
|||
|
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.283881 |
|
|||
|
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.411335 |
|
|||
|
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.283875 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9596
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.001000
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.1992 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1230 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 99.8770 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0351
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 1 | 1 | | 0.035076 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.630252 |
|
|||
|
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.295884 |
|
|||
|
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.630244 |
|
|||
|
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.295890 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9853
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.007015
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199877
|
|||
|
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= 0.558902
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.415325 11.301562
|
|||
|
2 0.558902 15.208507
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -7.454263521970551
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.3016 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4556 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.5444 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1889
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 1 | 1 | | 0.987196 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.072518 |
|
|||
|
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.091754 |
|
|||
|
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.080709 |
|
|||
|
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | 0.069730 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9998
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197439
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031902
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.2085 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 1 1 | 1 1 | (-) 1 | 0.649066 |
|
|||
|
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.411332 |
|
|||
|
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.283881 |
|
|||
|
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.411335 |
|
|||
|
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.283875 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9596
|
|||
|
|
|||
|
|
|||
|
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= 0.415325
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.415325 11.301562
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -7.597841116308226
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.3016 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4556 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.5444 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1889
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 1 | 1 | | 0.987196 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.072518 |
|
|||
|
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.091754 |
|
|||
|
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.080709 |
|
|||
|
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | 0.069730 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9998
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197439
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031902
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -7.9820454831
|
|||
|
Total MP2 energy: -8.0046289860
|
|||
|
Total CC2 energy: -8.0048048971
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.1301886 | 3.54261 | 28573.089 | 95.62 |
|
|||
|
| ^1A1 | 2 | 0.2438969 | 6.63677 | 53529.176 | 97.23 |
|
|||
|
| ^1A1 | 3 | 0.2756097 | 7.49972 | 60489.332 | 95.31 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.1083606 | 2.94864 | 23782.407 | 99.49 |
|
|||
|
| ^3A1 | 2 | 0.2075227 | 5.64698 | 45545.961 | 99.36 |
|
|||
|
| ^3A1 | 3 | 0.2756692 | 7.50134 | 60502.396 | 98.94 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.1673044 | 4.55258 | 36719.072 | 94.93 |
|
|||
|
| ^1B1 | 2 | 0.2725090 | 7.41535 | 59808.821 | 95.46 |
|
|||
|
| ^1B1 | 3 | 0.4393772 | 11.95606 | 96432.152 | 96.25 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.1527740 | 4.15719 | 33530.009 | 99.34 |
|
|||
|
| ^3B1 | 2 | 0.2653273 | 7.21992 | 58232.622 | 99.10 |
|
|||
|
| ^3B1 | 3 | 0.3957792 | 10.76970 | 86863.490 | 99.31 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.1673044 | 4.55258 | 36719.072 | 94.93 |
|
|||
|
| ^1B2 | 2 | 0.2725090 | 7.41535 | 59808.821 | 95.46 |
|
|||
|
| ^1B2 | 3 | 0.4393772 | 11.95606 | 96432.152 | 96.25 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.1527740 | 4.15719 | 33530.009 | 99.34 |
|
|||
|
| ^3B2 | 2 | 0.2653273 | 7.21992 | 58232.622 | 99.10 |
|
|||
|
| ^3B2 | 3 | 0.3957792 | 10.76970 | 86863.490 | 99.31 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.4266456 | 11.60962 | 93637.888 | 94.68 |
|
|||
|
| ^1A2 | 2 | 0.6674094 | 18.16113 | 146479.421 | 0.31 |
|
|||
|
| ^1A2 | 3 | 0.8003335 | 21.77818 | 175652.899 | 0.00 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.4267416 | 11.61223 | 93658.959 | 99.27 |
|
|||
|
| ^3A2 | 2 | 0.6665730 | 18.13837 | 146295.869 | 0.00 |
|
|||
|
| ^3A2 | 3 | 0.8003341 | 21.77820 | 175653.035 | 0.00 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -7.8746163211
|
|||
|
2 ^1A1 -7.7609080229
|
|||
|
3 ^1A1 -7.7291952172
|
|||
|
1 ^3A1 -7.8964442746
|
|||
|
2 ^3A1 -7.7972822254
|
|||
|
3 ^3A1 -7.7291356936
|
|||
|
1 ^1B1 -7.8375004919
|
|||
|
2 ^1B1 -7.7322958536
|
|||
|
3 ^1B1 -7.5654276777
|
|||
|
1 ^3B1 -7.8520309336
|
|||
|
2 ^3B1 -7.7394775474
|
|||
|
3 ^3B1 -7.6090257109
|
|||
|
1 ^1B2 -7.8375004919
|
|||
|
2 ^1B2 -7.7322958536
|
|||
|
3 ^1B2 -7.5654276777
|
|||
|
1 ^3B2 -7.8520309336
|
|||
|
2 ^3B2 -7.7394775474
|
|||
|
3 ^3B2 -7.6090257109
|
|||
|
1 ^1A2 -7.5781592829
|
|||
|
2 ^1A2 -7.3373955431
|
|||
|
3 ^1A2 -7.2044713936
|
|||
|
1 ^3A2 -7.5780632786
|
|||
|
2 ^3A2 -7.3382318667
|
|||
|
3 ^3A2 -7.2044707744
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -7.9820454831
|
|||
|
Total RSTAR energy: -8.0048048971
|
|||
|
Total CCSD energy: -8.0131658665
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.1203229 | 3.27415 | 26407.819 | 89.72 |
|
|||
|
| ^1A1 | 2 | 0.2342413 | 6.37403 | 51410.029 | 92.35 |
|
|||
|
| ^1A1 | 3 | 0.2681097 | 7.29564 | 58843.273 | 90.41 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.1054564 | 2.86961 | 23144.999 | 98.67 |
|
|||
|
| ^3A1 | 2 | 0.2048067 | 5.57307 | 44949.881 | 98.42 |
|
|||
|
| ^3A1 | 3 | 0.2676408 | 7.28288 | 58740.366 | 97.45 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.1573559 | 4.28187 | 34535.636 | 89.22 |
|
|||
|
| ^1B1 | 2 | 0.2629105 | 7.15416 | 57702.182 | 89.83 |
|
|||
|
| ^1B1 | 3 | 0.4278145 | 11.64142 | 93894.428 | 89.88 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.1459078 | 3.97035 | 32023.051 | 97.90 |
|
|||
|
| ^3B1 | 2 | 0.2574218 | 7.00480 | 56497.563 | 97.60 |
|
|||
|
| ^3B1 | 3 | 0.3887465 | 10.57833 | 85320.001 | 97.87 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.1573559 | 4.28187 | 34535.636 | 89.22 |
|
|||
|
| ^1B2 | 2 | 0.2629105 | 7.15416 | 57702.182 | 89.83 |
|
|||
|
| ^1B2 | 3 | 0.4278145 | 11.64142 | 93894.428 | 89.88 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.1459078 | 3.97035 | 32023.051 | 97.90 |
|
|||
|
| ^3B2 | 2 | 0.2574218 | 7.00480 | 56497.563 | 97.60 |
|
|||
|
| ^3B2 | 3 | 0.3887465 | 10.57833 | 85320.001 | 97.87 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.4148550 | 11.28878 | 91050.153 | 88.65 |
|
|||
|
| ^1A2 | 2 | 0.5712701 | 15.54505 | 125379.290 | 0.42 |
|
|||
|
| ^1A2 | 3 | 0.6639196 | 18.06617 | 145713.510 | 0.00 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.4153247 | 11.30156 | 91153.244 | 97.46 |
|
|||
|
| ^3A2 | 2 | 0.5589023 | 15.20851 | 122664.885 | 0.00 |
|
|||
|
| ^3A2 | 3 | 0.6688098 | 18.19924 | 146786.780 | 0.12 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -7.8928429878
|
|||
|
2 ^1A1 -7.7789245389
|
|||
|
3 ^1A1 -7.7450561864
|
|||
|
1 ^3A1 -7.9077094886
|
|||
|
2 ^3A1 -7.8083591367
|
|||
|
3 ^3A1 -7.7455250633
|
|||
|
1 ^1B1 -7.8558099279
|
|||
|
2 ^1B1 -7.7502553775
|
|||
|
3 ^1B1 -7.5853513717
|
|||
|
1 ^3B1 -7.8672581070
|
|||
|
2 ^3B1 -7.7557440264
|
|||
|
3 ^3B1 -7.6244193346
|
|||
|
1 ^1B2 -7.8558099279
|
|||
|
2 ^1B2 -7.7502553775
|
|||
|
3 ^1B2 -7.5853513717
|
|||
|
1 ^3B2 -7.8672581070
|
|||
|
2 ^3B2 -7.7557440264
|
|||
|
3 ^3B2 -7.6244193346
|
|||
|
1 ^1A2 -7.5983108399
|
|||
|
2 ^1A2 -7.4418957810
|
|||
|
3 ^1A2 -7.3492462579
|
|||
|
1 ^3A2 -7.5978411217
|
|||
|
2 ^3A2 -7.4542635220
|
|||
|
3 ^3A2 -7.3443560784
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -7.9820454831
|
|||
|
Total RSTAR energy: -8.0131658665
|
|||
|
Total CC3 energy: -8.0131658742
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.1203229 | 3.27415 | 26407.823 | 89.72 |
|
|||
|
| ^1A1 | 2 | 0.2342413 | 6.37403 | 51410.030 | 92.35 |
|
|||
|
| ^1A1 | 3 | 0.2681097 | 7.29564 | 58843.275 | 90.41 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.1054564 | 2.86961 | 23145.000 | 98.67 |
|
|||
|
| ^3A1 | 2 | 0.2048067 | 5.57308 | 44949.885 | 98.42 |
|
|||
|
| ^3A1 | 3 | 0.2676408 | 7.28288 | 58740.369 | 97.45 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.1573559 | 4.28187 | 34535.638 | 89.22 |
|
|||
|
| ^1B1 | 2 | 0.2629105 | 7.15416 | 57702.184 | 89.83 |
|
|||
|
| ^1B1 | 3 | 0.4278145 | 11.64142 | 93894.430 | 89.88 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.1459078 | 3.97035 | 32023.054 | 97.90 |
|
|||
|
| ^3B1 | 2 | 0.2574219 | 7.00480 | 56497.566 | 97.60 |
|
|||
|
| ^3B1 | 3 | 0.3887465 | 10.57833 | 85320.004 | 97.87 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.1573559 | 4.28187 | 34535.638 | 89.22 |
|
|||
|
| ^1B2 | 2 | 0.2629105 | 7.15416 | 57702.184 | 89.83 |
|
|||
|
| ^1B2 | 3 | 0.4278145 | 11.64142 | 93894.430 | 89.88 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.1459078 | 3.97035 | 32023.054 | 97.90 |
|
|||
|
| ^3B2 | 2 | 0.2574219 | 7.00480 | 56497.566 | 97.60 |
|
|||
|
| ^3B2 | 3 | 0.3887465 | 10.57833 | 85320.004 | 97.87 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.4148550 | 11.28878 | 91050.155 | 88.65 |
|
|||
|
| ^1A2 | 2 | 0.5712701 | 15.54505 | 125379.292 | 0.42 |
|
|||
|
| ^1A2 | 3 | 0.6639196 | 18.06617 | 145713.512 | 0.00 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.4153248 | 11.30156 | 91153.247 | 97.46 |
|
|||
|
| ^3A2 | 2 | 0.5589024 | 15.20851 | 122664.887 | 0.00 |
|
|||
|
| ^3A2 | 3 | 0.6688098 | 18.19924 | 146786.782 | 0.12 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -7.8928429770
|
|||
|
2 ^1A1 -7.7789245422
|
|||
|
3 ^1A1 -7.7450561848
|
|||
|
1 ^3A1 -7.9077094915
|
|||
|
2 ^3A1 -7.8083591280
|
|||
|
3 ^3A1 -7.7455250582
|
|||
|
1 ^1B1 -7.8558099258
|
|||
|
2 ^1B1 -7.7502553753
|
|||
|
3 ^1B1 -7.5853513693
|
|||
|
1 ^3B1 -7.8672581030
|
|||
|
2 ^3B1 -7.7557440221
|
|||
|
3 ^3B1 -7.6244193292
|
|||
|
1 ^1B2 -7.8558099258
|
|||
|
2 ^1B2 -7.7502553753
|
|||
|
3 ^1B2 -7.5853513693
|
|||
|
1 ^3B2 -7.8672581030
|
|||
|
2 ^3B2 -7.7557440221
|
|||
|
3 ^3B2 -7.6244193292
|
|||
|
1 ^1A2 -7.5983108380
|
|||
|
2 ^1A2 -7.4418957808
|
|||
|
3 ^1A2 -7.3492462579
|
|||
|
1 ^3A2 -7.5978411163
|
|||
|
2 ^3A2 -7.4542635220
|
|||
|
3 ^3A2 -7.3443560784
|
|||
|
|
|||
|
1 a.u. = 27.21138 eV.
|
|||
|
1 a.u. = 219474.62934 cm-1.
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* END OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
CPU and wall time for CC : 113.765 15.923
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 17:22:09 2019
|
|||
|
Host name : nazare078.cluster
|
|||
|
|
|||
|
|
|||
|
.-------------------------------------.
|
|||
|
| End of Coupled Cluster Section (CC) |
|
|||
|
`-------------------------------------'
|
|||
|
|
|||
|
Total CPU time used in DALTON: 1 minute 54 seconds
|
|||
|
Total wall time used in DALTON: 15.97 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 17:22:09 2019
|
|||
|
Host name : nazare078.cluster
|