8520 lines
361 KiB
Plaintext
8520 lines
361 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 17:22:18 2019
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Host name : nazare020.cluster
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* Work memory size : 6400000000 = 47.684 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/LIH/TZ
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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Compilation information
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-----------------------
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Who compiled | blondel-a
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Host | jaws.cluster
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System | Linux-3.10.0-862.9.1.el7.x86_64
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CMake generator | Unix Makefiles
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Processor | x86_64
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64-bit integers | ON
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MPI | OFF
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Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/ifort
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Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/icc
|
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C compiler version | icc (ICC) 18.0.3 20180410
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C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/icpc
|
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C++ compiler version | icpc (ICC) 18.0.3 20180410
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Static linking | ON
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Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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Git branch | master
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Configuration time | 2018-07-26 15:11:23.544354
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Content of the .dal input file
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----------------------------------
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**DALTON INPUT
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.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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.DEROVL
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.DERHAM
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**WAVE FUNCTIONS
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.CC
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*CC INP
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.CC2
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.CCSD
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.CC3
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*CCEXCI
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.NCCEXCI
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3 3 3 3
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3 3 3 3
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**END OF DALTON INPUT
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Content of the .mol file
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----------------------------
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BASIS
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cc-pVTZ
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CO/Scan
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Dalton Run w/o symmetry
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AtomTypes=2 Charge=0 Cartesian
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Charge=3.0 Atoms=1
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Li 0.0000000 0.0000000000 0.000
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Charge=1.0 Atoms=1
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H 0.00000000 0.0000000000 1.800
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*******************************************************************
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*********** Output from DALTON general input processing ***********
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*******************************************************************
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--------------------------------------------------------------------------------
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Overall default print level: 0
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Print level for DALTON.STAT: 1
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HERMIT 1- and 2-electron integral sections will be executed
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"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
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--------------------------------------------------------------------------------
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****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: CO/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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Atomic type no. 1
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--------------------
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Nuclear charge: 3.00000
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Number of symmetry independent centers: 1
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 3 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
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Atomic type no. 2
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--------------------
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Nuclear charge: 1.00000
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Number of symmetry independent centers: 1
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 1 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
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SYMADD: Requested addition of symmetry
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--------------------------------------
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Symmetry test threshold: 5.00E-06
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@ The molecule is centered at center of mass and rotated
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@ so principal axes of inertia are along coordinate axes.
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Symmetry class found: C(oo,v)
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Symmetry Independent Centres
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----------------------------
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3 : 0.00000000 0.00000000 -0.22608717 Isotope 1
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1 : 0.00000000 0.00000000 1.57391283 Isotope 1
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The following elements were found: X Y
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|
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|
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SYMGRP: Point group information
|
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-------------------------------
|
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|
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@ Full point group is: C(oo,v)
|
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@ Represented as: C2v
|
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@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
|
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|
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* The point group was generated by:
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|
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Reflection in the yz-plane
|
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Reflection in the xz-plane
|
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|
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* Group multiplication table
|
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|
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| E C2z Oxz Oyz
|
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-----+--------------------
|
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E | E C2z Oxz Oyz
|
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C2z | C2z E Oyz Oxz
|
|||
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Oxz | Oxz Oyz E C2z
|
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Oyz | Oyz Oxz C2z E
|
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|
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* Character table
|
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|
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| E C2z Oxz Oyz
|
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-----+--------------------
|
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A1 | 1 1 1 1
|
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B1 | 1 -1 1 -1
|
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B2 | 1 -1 -1 1
|
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A2 | 1 1 -1 -1
|
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|
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* Direct product table
|
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|
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| A1 B1 B2 A2
|
|||
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-----+--------------------
|
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A1 | A1 B1 B2 A2
|
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B1 | B1 A1 A2 B2
|
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B2 | B2 A2 A1 B1
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A2 | A2 B2 B1 A1
|
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|
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|
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Isotopic Masses
|
|||
|
---------------
|
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|
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|
Li 7.016005
|
|||
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H 1.007825
|
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|
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Total mass: 8.023830 amu
|
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Natural abundance: 92.486 %
|
|||
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|
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Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
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|
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|
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Atoms and basis sets
|
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--------------------
|
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|
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Number of atom types : 2
|
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Total number of atoms: 2
|
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|
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Basis set used is "cc-pVTZ" 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 48 35 [11s5p2d1f|4s3p2d1f]
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H 1 1.0000 17 15 [5s2p1d|3s2p1d]
|
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|
----------------------------------------------------------------------
|
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|
total: 2 4.0000 65 50
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----------------------------------------------------------------------
|
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|
Cartesian basis used.
|
|||
|
(Note that d, f, ... atomic GTOs are not all normalized.)
|
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|
|||
|
Threshold for neglecting AO integrals: 1.00D-12
|
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|
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|
|||
|
Cartesian Coordinates (a.u.)
|
|||
|
----------------------------
|
|||
|
|
|||
|
Total number of coordinates: 6
|
|||
|
Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.2260871678
|
|||
|
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.5739128322
|
|||
|
|
|||
|
|
|||
|
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 : 0.952519 0.000000
|
|||
|
|
|||
|
|
|||
|
Max interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr)
|
|||
|
between atoms 2 and 1, "H " and "Li ".
|
|||
|
|
|||
|
Min HX interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr)
|
|||
|
|
|||
|
|
|||
|
Bond distances (Angstrom):
|
|||
|
--------------------------
|
|||
|
|
|||
|
atom 1 atom 2 distance
|
|||
|
------ ------ --------
|
|||
|
bond distance: H Li 0.952519
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Principal moments of inertia (u*A**2) and principal axes
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
IA 0.000000 0.000000 0.000000 1.000000
|
|||
|
IB 0.799541 0.000000 1.000000 0.000000
|
|||
|
IC 0.799541 1.000000 0.000000 0.000000
|
|||
|
|
|||
|
|
|||
|
Rotational constants
|
|||
|
--------------------
|
|||
|
|
|||
|
@ The molecule is linear.
|
|||
|
|
|||
|
B = 632086.66 MHz ( 21.084141 cm-1)
|
|||
|
|
|||
|
|
|||
|
@ Nuclear repulsion energy : 1.666666666667 Hartree
|
|||
|
|
|||
|
|
|||
|
Symmetry Orbitals
|
|||
|
-----------------
|
|||
|
|
|||
|
Number of orbitals in each symmetry: 24 11 11 4
|
|||
|
|
|||
|
|
|||
|
Symmetry A1 ( 1)
|
|||
|
|
|||
|
1 Li s 1
|
|||
|
2 Li s 2
|
|||
|
3 Li s 3
|
|||
|
4 Li s 4
|
|||
|
5 Li pz 7
|
|||
|
6 Li pz 10
|
|||
|
7 Li pz 13
|
|||
|
8 Li dxx 14
|
|||
|
9 Li dyy 17
|
|||
|
10 Li dzz 19
|
|||
|
11 Li dxx 20
|
|||
|
12 Li dyy 23
|
|||
|
13 Li dzz 25
|
|||
|
14 Li fxxz 28
|
|||
|
15 Li fyyz 33
|
|||
|
16 Li fzzz 35
|
|||
|
17 H s 36
|
|||
|
18 H s 37
|
|||
|
19 H s 38
|
|||
|
20 H pz 41
|
|||
|
21 H pz 44
|
|||
|
22 H dxx 45
|
|||
|
23 H dyy 48
|
|||
|
24 H dzz 50
|
|||
|
|
|||
|
|
|||
|
Symmetry B1 ( 2)
|
|||
|
|
|||
|
25 Li px 5
|
|||
|
26 Li px 8
|
|||
|
27 Li px 11
|
|||
|
28 Li dxz 16
|
|||
|
29 Li dxz 22
|
|||
|
30 Li fxxx 26
|
|||
|
31 Li fxyy 29
|
|||
|
32 Li fxzz 31
|
|||
|
33 H px 39
|
|||
|
34 H px 42
|
|||
|
35 H dxz 47
|
|||
|
|
|||
|
|
|||
|
Symmetry B2 ( 3)
|
|||
|
|
|||
|
36 Li py 6
|
|||
|
37 Li py 9
|
|||
|
38 Li py 12
|
|||
|
39 Li dyz 18
|
|||
|
40 Li dyz 24
|
|||
|
41 Li fxxy 27
|
|||
|
42 Li fyyy 32
|
|||
|
43 Li fyzz 34
|
|||
|
44 H py 40
|
|||
|
45 H py 43
|
|||
|
46 H dyz 49
|
|||
|
|
|||
|
|
|||
|
Symmetry A2 ( 4)
|
|||
|
|
|||
|
47 Li dxy 15
|
|||
|
48 Li dxy 21
|
|||
|
49 Li fxyz 30
|
|||
|
50 H dxy 46
|
|||
|
|
|||
|
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
|
|||
|
|
|||
|
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
|
|||
|
|
|||
|
|
|||
|
.---------------------------------------.
|
|||
|
| Starting in Integral Section (HERMIT) |
|
|||
|
`---------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
***************************************************************************************
|
|||
|
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
|||
|
***************************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*************************************************************************
|
|||
|
****************** Output from HERMIT input processing ******************
|
|||
|
*************************************************************************
|
|||
|
|
|||
|
|
|||
|
Default print level: 1
|
|||
|
|
|||
|
* Nuclear model: Point charge
|
|||
|
|
|||
|
Calculation of one- and two-electron Hamiltonian integrals.
|
|||
|
|
|||
|
The following one-electron property integrals are calculated as requested:
|
|||
|
- overlap integrals
|
|||
|
- dipole length integrals
|
|||
|
- Geometrical derivatives of overlap integrals
|
|||
|
- Geometrical derivatives of one-electron Hamiltonian integrals
|
|||
|
|
|||
|
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
|||
|
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
|||
|
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
|||
|
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
|||
|
|
|||
|
|
|||
|
************************************************************************
|
|||
|
************************** Output from HERINT **************************
|
|||
|
************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Nuclear contribution to dipole moments
|
|||
|
--------------------------------------
|
|||
|
|
|||
|
au Debye C m (/(10**-30)
|
|||
|
|
|||
|
z 0.89565133 2.27651846 7.59364819
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Threshold for neglecting two-electron integrals: 1.00D-12
|
|||
|
HERMIT - Number of two-electron integrals written: 190386 ( 23.4% )
|
|||
|
HERMIT - Megabytes written: 2.185
|
|||
|
|
|||
|
Time used in TWOINT is 0.30 seconds
|
|||
|
Total CPU time used in HERMIT: 0.33 seconds
|
|||
|
Total wall time used in HERMIT: 0.08 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
|
|||
|
-2.527582 -0.549509 -0.159752 -0.067156
|
|||
|
|
|||
|
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 17:22:18 2019
|
|||
|
Host name : nazare020.cluster
|
|||
|
|
|||
|
Title lines from ".mol" input file:
|
|||
|
CO/Scan
|
|||
|
Dalton Run w/o symmetry
|
|||
|
|
|||
|
Print level on unit LUPRI = 2 is 0
|
|||
|
Print level on unit LUW4 = 2 is 5
|
|||
|
|
|||
|
@ (Integral direct) CC calculation.
|
|||
|
|
|||
|
@ This is a combination run starting with
|
|||
|
@ a restricted, closed shell Hartree-Fock calculation
|
|||
|
|
|||
|
|
|||
|
Initial molecular orbitals are obtained according to
|
|||
|
".MOSTART EWMO " input option
|
|||
|
|
|||
|
Wave function specification
|
|||
|
============================
|
|||
|
|
|||
|
For the specification of the Coupled Cluster: see later.
|
|||
|
|
|||
|
@ Wave function type --- CC ---
|
|||
|
@ Number of closed shell electrons 4
|
|||
|
@ Number of electrons in active shells 0
|
|||
|
@ Total charge of the molecule 0
|
|||
|
|
|||
|
@ Spin multiplicity and 2 M_S 1 0
|
|||
|
@ Total number of symmetries 4 (point group: C2v)
|
|||
|
@ Reference state symmetry 1 (irrep name : A1 )
|
|||
|
|
|||
|
Orbital specifications
|
|||
|
======================
|
|||
|
@ Abelian symmetry species All | 1 2 3 4
|
|||
|
@ | A1 B1 B2 A2
|
|||
|
--- | --- --- --- ---
|
|||
|
@ Total number of orbitals 50 | 24 11 11 4
|
|||
|
@ Number of basis functions 50 | 24 11 11 4
|
|||
|
|
|||
|
** Automatic occupation of RHF orbitals **
|
|||
|
|
|||
|
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
|||
|
-- Initial occupation of symmetries is :
|
|||
|
@ Occupied SCF orbitals 2 | 2 0 0 0
|
|||
|
|
|||
|
Maximum number of Fock iterations 0
|
|||
|
Maximum number of DIIS iterations 60
|
|||
|
Maximum number of QC-SCF iterations 60
|
|||
|
Threshold for SCF convergence 1.00D-06
|
|||
|
|
|||
|
|
|||
|
Changes of defaults for CC:
|
|||
|
---------------------------
|
|||
|
|
|||
|
|
|||
|
-Iterative triple excitations included
|
|||
|
-Excitation energies calculated
|
|||
|
|
|||
|
|
|||
|
|
|||
|
***********************************************
|
|||
|
***** DIIS acceleration of SCF iterations *****
|
|||
|
***********************************************
|
|||
|
|
|||
|
C1-DIIS algorithm; max error vectors = 8
|
|||
|
|
|||
|
Automatic occupation of symmetries with 4 electrons.
|
|||
|
|
|||
|
Iter Total energy Error norm Delta(E) SCF occupation
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
|
|||
|
Calculating AOSUPINT
|
|||
|
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
|||
|
Threshold for discarding integrals : 1.00D-12 )
|
|||
|
CPU time used in FORMSUP is 0.10 seconds
|
|||
|
WALL time used in FORMSUP is 0.01 seconds
|
|||
|
@ 1 -7.82597454265 8.28D-01 -7.83D+00 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.902423
|
|||
|
@ MULPOP Li 0.55; H -0.55;
|
|||
|
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 2 -7.85796527168 1.64D-01 -3.20D-02 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.930908
|
|||
|
@ MULPOP Li 0.05; H -0.05;
|
|||
|
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 3 -7.86180223903 4.53D-02 -3.84D-03 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.934361
|
|||
|
@ MULPOP Li -0.08; H 0.08;
|
|||
|
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 4 -7.86252031342 1.39D-02 -7.18D-04 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.935234
|
|||
|
@ MULPOP Li -0.09; H 0.09;
|
|||
|
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 5 -7.86263423055 2.88D-03 -1.14D-04 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.935477
|
|||
|
@ MULPOP Li -0.09; H 0.09;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 6 -7.86264000108 4.19D-04 -5.77D-06 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.935527
|
|||
|
@ MULPOP Li -0.09; H 0.09;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 7 -7.86264009720 3.20D-05 -9.61D-08 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.935538
|
|||
|
@ MULPOP Li -0.09; H 0.09;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 8 -7.86264009750 3.17D-06 -3.08D-10 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.935538
|
|||
|
@ MULPOP Li -0.09; H 0.09;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 9 -7.86264009751 5.46D-07 -3.25D-12 2 0 0 0
|
|||
|
|
|||
|
@ *** DIIS converged in 9 iterations !
|
|||
|
@ Converged SCF energy, gradient: -7.862640097507 5.46D-07
|
|||
|
- total time used in SIRFCK : 0.00 seconds
|
|||
|
|
|||
|
|
|||
|
*** SCF orbital energy analysis ***
|
|||
|
|
|||
|
Only the 20 lowest virtual orbital energies printed in each symmetry.
|
|||
|
|
|||
|
Number of electrons : 4
|
|||
|
Orbital occupations : 2 0 0 0
|
|||
|
|
|||
|
Sym Hartree-Fock orbital energies
|
|||
|
|
|||
|
1 A1 -2.43447008 -0.32063662 0.00678704 0.06479163 0.10882434
|
|||
|
0.20919484 0.23594546 0.25049425 0.38622816 0.53897532
|
|||
|
0.64431848 0.73656895 0.77993400 0.78769381 1.05721052
|
|||
|
1.33739274 1.56672274 1.98158003 2.75460787 3.76516996
|
|||
|
4.44412574 4.78611952
|
|||
|
|
|||
|
2 B1 0.03725269 0.12836775 0.23801512 0.37654939 0.72013854
|
|||
|
0.73557023 0.76853203 0.95199527 1.66015937 3.76962720
|
|||
|
4.67485895
|
|||
|
|
|||
|
3 B2 0.03725269 0.12836775 0.23801512 0.37654939 0.72013854
|
|||
|
0.73557023 0.76853203 0.95199527 1.66015937 3.76962720
|
|||
|
4.67485895
|
|||
|
|
|||
|
4 A2 0.23594546 0.73656895 0.78769381 3.76516996
|
|||
|
|
|||
|
E(LUMO) : 0.00678704 au (symmetry 1)
|
|||
|
- E(HOMO) : -0.32063662 au (symmetry 1)
|
|||
|
------------------------------------------
|
|||
|
gap : 0.32742366 au
|
|||
|
|
|||
|
--- Writing SIRIFC interface file
|
|||
|
|
|||
|
CPU and wall time for SCF : 0.197 0.025
|
|||
|
|
|||
|
|
|||
|
.-----------------------------------.
|
|||
|
| --- Final results from SIRIUS --- |
|
|||
|
`-----------------------------------'
|
|||
|
|
|||
|
|
|||
|
@ Spin multiplicity: 1
|
|||
|
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
|||
|
@ Total charge of molecule: 0
|
|||
|
|
|||
|
@ Final HF energy: -7.862640097507
|
|||
|
@ Nuclear repulsion: 1.666666666667
|
|||
|
@ Electronic energy: -9.529306764174
|
|||
|
|
|||
|
@ Final gradient norm: 0.000000546227
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 17:22:18 2019
|
|||
|
Host name : nazare020.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 0.9888 -0.0029 -0.0298 -0.0045 -0.0674 -0.0791 0.0000
|
|||
|
2 Li :s -0.0250 1.1908 0.0769 -0.0449 -0.9716 -0.5796 0.0000
|
|||
|
3 Li :s -0.0282 -0.1803 -0.2142 -2.0295 -0.8094 0.5161 0.0000
|
|||
|
4 Li :s 0.0116 -0.5316 1.1741 1.0343 2.9030 0.9010 -0.0000
|
|||
|
5 Li :pz -0.1019 1.3081 -0.3176 -0.5637 1.0640 0.2631 0.0000
|
|||
|
6 Li :pz 0.0509 -0.5669 0.1425 -1.3074 0.2321 -0.5391 -0.0000
|
|||
|
7 Li :pz 0.0397 -0.5035 -0.4287 1.6500 -0.8531 0.2656 -0.0000
|
|||
|
8 Li :dxx 0.0055 -0.0239 0.0213 -0.0169 0.0085 0.1979 0.1258
|
|||
|
9 Li :dyy 0.0055 -0.0239 0.0213 -0.0169 0.0085 0.1979 -0.1258
|
|||
|
10 Li :dzz 0.0011 0.0283 0.0187 0.0202 0.0885 -0.0253 -0.0000
|
|||
|
11 Li :dxx 0.0038 -0.0319 -0.0915 0.0678 -0.3056 -0.4368 -0.5845
|
|||
|
12 Li :dyy 0.0038 -0.0319 -0.0915 0.0678 -0.3056 -0.4368 0.5845
|
|||
|
13 Li :dzz 0.0043 -0.0161 -0.0210 -0.3007 -0.4553 0.6872 -0.0000
|
|||
|
14 Li :fxxz 0.0024 -0.0099 0.0005 -0.0117 -0.0314 0.1241 0.0242
|
|||
|
15 Li :fyyz 0.0024 -0.0099 0.0005 -0.0117 -0.0314 0.1241 -0.0242
|
|||
|
16 Li :fzzz 0.0012 0.0027 0.0028 -0.0297 -0.0232 0.1171 0.0000
|
|||
|
17 H :s 0.0670 0.8937 -0.1206 -0.0753 0.0819 0.2846 -0.0000
|
|||
|
18 H :s -0.0046 -0.2444 0.0018 -0.2708 -0.3312 0.1884 -0.0000
|
|||
|
19 H :s -0.0211 -0.2242 -0.1895 2.1063 0.0160 -1.8056 -0.0000
|
|||
|
21 H :pz -0.0044 -0.0166 0.0089 0.0269 0.0874 -0.1486 0.0000
|
|||
|
24 H :dzz 0.0004 0.0083 -0.0013 0.0090 -0.0001 0.0155 0.0000
|
|||
|
|
|||
|
Orbital 8 9 10 11 12
|
|||
|
1 Li :s 0.0564 0.1382 0.1748 -0.0880 -0.0000
|
|||
|
2 Li :s 0.3710 -0.4670 0.5877 -0.2822 -0.0000
|
|||
|
3 Li :s -7.8329 0.1879 -12.3456 -3.4589 -0.0000
|
|||
|
4 Li :s 0.5038 -1.8986 -0.3057 0.5137 0.0000
|
|||
|
5 Li :pz 0.1451 -0.5361 -4.6842 -2.5629 -0.0000
|
|||
|
6 Li :pz -4.5708 -0.0083 -1.2426 -0.3129 0.0000
|
|||
|
7 Li :pz 1.0349 0.3487 2.1930 1.3297 0.0000
|
|||
|
8 Li :dxx -0.1195 -0.0286 -0.3318 0.5589 -0.6090
|
|||
|
9 Li :dyy -0.1195 -0.0286 -0.3318 0.5589 0.6090
|
|||
|
10 Li :dzz 0.0573 -0.3603 0.0536 -0.3601 0.0000
|
|||
|
11 Li :dxx 0.4053 0.7382 0.7987 -0.1426 0.3904
|
|||
|
12 Li :dyy 0.4053 0.7382 0.7987 -0.1426 -0.3904
|
|||
|
13 Li :dzz -1.1451 1.0311 -1.1525 0.2009 0.0000
|
|||
|
14 Li :fxxz -0.1101 0.1377 -0.4964 0.0666 0.2764
|
|||
|
15 Li :fyyz -0.1101 0.1377 -0.4964 0.0666 -0.2764
|
|||
|
16 Li :fzzz -0.1410 0.1029 -0.4150 0.1796 -0.0000
|
|||
|
17 H :s 0.7311 -0.4074 0.3538 -0.1080 0.0000
|
|||
|
18 H :s -1.2282 1.0712 -1.9406 -0.4914 0.0000
|
|||
|
19 H :s 8.9073 -0.8663 15.3940 3.2922 0.0000
|
|||
|
20 H :pz -0.0064 0.0149 0.0130 0.0262 0.0000
|
|||
|
21 H :pz 0.0542 -0.2144 0.1542 -0.3694 0.0000
|
|||
|
22 H :dxx 0.0351 -0.0224 0.0420 0.0429 -0.0032
|
|||
|
23 H :dyy 0.0351 -0.0224 0.0420 0.0429 0.0032
|
|||
|
24 H :dzz 0.0406 -0.0089 0.0546 0.0593 -0.0000
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 2 (B1 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 Li :px 0.3723 -0.3444 -0.0710 -3.5613 -1.7652 0.6369 -0.0000
|
|||
|
2 Li :px -0.5118 -1.5900 0.2299 4.0304 1.0312 -0.3173 0.0000
|
|||
|
3 Li :px 1.0138 1.2545 -0.0448 0.6072 0.6501 -0.2504 0.0000
|
|||
|
4 Li :dxz 0.0297 -0.0276 -0.3775 0.0933 -1.6655 -0.4366 -0.0000
|
|||
|
5 Li :dxz -0.0931 0.1920 1.1812 0.0095 0.8604 0.4250 0.0000
|
|||
|
6 Li :fxxx 0.0158 0.0590 0.0192 -0.1968 0.1058 -0.1606 -0.2041
|
|||
|
7 Li :fxyy 0.0158 0.0590 0.0192 -0.1968 0.1058 -0.1606 0.6124
|
|||
|
8 Li :fxzz 0.0219 0.0501 -0.0845 -0.2055 -0.3977 0.6340 -0.0000
|
|||
|
9 H :px 0.0031 -0.0035 -0.0062 -0.0112 -0.0623 0.0277 0.0000
|
|||
|
10 H :px -0.0094 0.0017 0.1761 -0.0208 0.5567 -0.3462 0.0000
|
|||
|
11 H :dxz -0.0001 -0.0027 -0.0120 0.0092 -0.0172 -0.0040 0.0000
|
|||
|
|
|||
|
Orbital 8 9 10
|
|||
|
1 Li :px -5.3893 7.7218 2.5646
|
|||
|
2 Li :px 1.3264 -4.2235 -1.0802
|
|||
|
3 Li :px 2.4934 -2.9156 -1.0566
|
|||
|
4 Li :dxz 0.1638 1.8395 0.1667
|
|||
|
5 Li :dxz -0.0325 -0.4279 -0.1435
|
|||
|
6 Li :fxxx 0.4231 -0.1839 -0.1037
|
|||
|
7 Li :fxyy 0.4231 -0.1839 -0.1037
|
|||
|
8 Li :fxzz 0.4658 0.4772 -0.1737
|
|||
|
9 H :px 0.0162 0.1350 -0.4104
|
|||
|
10 H :px -0.1961 -2.7268 0.0957
|
|||
|
11 H :dxz -0.0144 0.0329 1.0206
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 3 (B2 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 Li :py 0.3723 -0.3444 -0.0710 -3.5613 -1.7652 0.6369 -0.0000
|
|||
|
2 Li :py -0.5118 -1.5900 0.2299 4.0304 1.0312 -0.3173 0.0000
|
|||
|
3 Li :py 1.0138 1.2545 -0.0448 0.6072 0.6501 -0.2504 0.0000
|
|||
|
4 Li :dyz 0.0297 -0.0276 -0.3775 0.0933 -1.6655 -0.4366 -0.0000
|
|||
|
5 Li :dyz -0.0931 0.1920 1.1812 0.0095 0.8604 0.4250 0.0000
|
|||
|
6 Li :fxxy 0.0158 0.0590 0.0192 -0.1968 0.1058 -0.1606 0.6124
|
|||
|
7 Li :fyyy 0.0158 0.0590 0.0192 -0.1968 0.1058 -0.1606 -0.2041
|
|||
|
8 Li :fyzz 0.0219 0.0501 -0.0845 -0.2055 -0.3977 0.6340 -0.0000
|
|||
|
9 H :py 0.0031 -0.0035 -0.0062 -0.0112 -0.0623 0.0277 -0.0000
|
|||
|
10 H :py -0.0094 0.0017 0.1761 -0.0208 0.5567 -0.3462 0.0000
|
|||
|
11 H :dyz -0.0001 -0.0027 -0.0120 0.0092 -0.0172 -0.0040 -0.0000
|
|||
|
|
|||
|
Orbital 8 9 10
|
|||
|
1 Li :py -5.3893 7.7218 2.5646
|
|||
|
2 Li :py 1.3264 -4.2235 -1.0802
|
|||
|
3 Li :py 2.4934 -2.9156 -1.0566
|
|||
|
4 Li :dyz 0.1638 1.8395 0.1667
|
|||
|
5 Li :dyz -0.0325 -0.4279 -0.1435
|
|||
|
6 Li :fxxy 0.4231 -0.1839 -0.1037
|
|||
|
7 Li :fyyy 0.4231 -0.1839 -0.1037
|
|||
|
8 Li :fyzz 0.4658 0.4772 -0.1737
|
|||
|
9 H :py 0.0162 0.1350 -0.4104
|
|||
|
10 H :py -0.1961 -2.7268 0.0957
|
|||
|
11 H :dyz -0.0144 0.0329 1.0206
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 4 (A2 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4
|
|||
|
1 Li :dxy -0.2516 -1.2180 -0.8020 -0.2789
|
|||
|
2 Li :dxy 1.1690 0.7809 0.4560 0.1215
|
|||
|
3 Li :fxyz -0.0483 0.5528 -0.8400 -0.2220
|
|||
|
4 H :dxy 0.0081 -0.0065 0.0313 1.0529
|
|||
|
|
|||
|
Total CPU time used in SIRIUS : 0.26 seconds
|
|||
|
Total wall time used in SIRIUS : 0.03 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 17:22:18 2019
|
|||
|
Host name : nazare020.cluster
|
|||
|
|
|||
|
NOTE: 1 informational messages have been issued.
|
|||
|
Check output, result, and error files for "INFO".
|
|||
|
|
|||
|
|
|||
|
.---------------------------------------.
|
|||
|
| End of Wave Function Section (SIRIUS) |
|
|||
|
`---------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
.------------------------------------------.
|
|||
|
| Starting in Coupled Cluster Section (CC) |
|
|||
|
`------------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* START OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 44
|
|||
|
Number of t2 amplitudes : 1532
|
|||
|
Total number of amplitudes in ccsd : 1576
|
|||
|
|
|||
|
Iter. 1: Coupled cluster MP2 energy : -7.9103652326821896
|
|||
|
Iter. 1: Coupled cluster CC2 energy : -7.9103628689385204
|
|||
|
Iter. 2: Coupled cluster CC2 energy : -7.9104839045440949
|
|||
|
Iter. 3: Coupled cluster CC2 energy : -7.9104861545212044
|
|||
|
Iter. 4: Coupled cluster CC2 energy : -7.9104843103269955
|
|||
|
Iter. 5: Coupled cluster CC2 energy : -7.9104844396057752
|
|||
|
Iter. 6: Coupled cluster CC2 energy : -7.9104844508385534
|
|||
|
Iter. 7: Coupled cluster CC2 energy : -7.9104844414620477
|
|||
|
|
|||
|
CC2 energy converged to within 0.10D-07 is -7.910484441462
|
|||
|
Final 2-norm of the CC vector function: 1.46549888D-06
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -7.8626400975
|
|||
|
|
|||
|
Total MP2 energy: -7.9103652327
|
|||
|
|
|||
|
Total CC2 energy: -7.9104844415
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! Calculating singlet intermediates for CCLR !
|
|||
|
+--------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
E-intermediates calculated
|
|||
|
Fock-intermediate calculated
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
|||
|
* *
|
|||
|
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------+
|
|||
|
! CC2 Excitation Energies !
|
|||
|
+--------------------------+
|
|||
|
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1576
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 23
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 24
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 25
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1480393032 4.0283543580
|
|||
|
2 0.2478302478 6.7438040924
|
|||
|
3 0.2685654450 7.3080375098
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -7.762445138245686
|
|||
|
@@ 1 2 -7.662654193636876
|
|||
|
@@ 1 3 -7.641918996448637
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.0284 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.5489 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.4511 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2893
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 23 | | 0.874642 |
|
|||
|
| 1 1 | 2 2 | 24 | | 0.211993 |
|
|||
|
| 1 1 | 3 2 | 25 | | -0.362197 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.067440 |
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.088890 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.069979 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.066806 |
|
|||
|
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | -0.058171 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9830
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196519
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037154
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.7438 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0593 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.9407 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9372
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 2 | 24 | | 0.909778 |
|
|||
|
| 1 1 | 3 2 | 25 | | 0.315718 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.053652 |
|
|||
|
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | -0.093869 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.047069 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.058664 |
|
|||
|
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | 0.098079 |
|
|||
|
| 1 1 1 1 | 7 2 2 2 | 29 24 | 430 | -0.040200 |
|
|||
|
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | -0.056856 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9794
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196020
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039702
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.3080 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9049 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0951 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8393
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 23 | | 0.425982 |
|
|||
|
| 1 1 | 2 2 | 24 | | -0.234944 |
|
|||
|
| 1 1 | 3 2 | 25 | | 0.824894 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.046599 |
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.075333 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.046949 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.076752 |
|
|||
|
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.064931 |
|
|||
|
| 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | 0.072665 |
|
|||
|
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | -0.059363 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9727
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195862
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040473
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3108
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 23
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 24
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 25
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1293601924 3.5200698973
|
|||
|
2 0.2241856194 6.1004010244
|
|||
|
3 0.2681379353 7.2964043786
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -7.781124249046378
|
|||
|
@@ 1 2 -7.686298822042059
|
|||
|
@@ 1 3 -7.642346506166547
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.5201 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4961 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0096 % / 0.4943 %
|
|||
|
|
|||
|
||T1||/||T2|| : 14.0516
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 23 | | 0.828372 |
|
|||
|
| 1 1 | 2 2 | 24 | | 0.357323 |
|
|||
|
| 1 1 | 3 2 | 25 | | -0.301286 |
|
|||
|
| 1 1 | 4 2 | 26 | | -0.203135 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.024213 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.027038 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.028798 |
|
|||
|
| 1 1 1 1 | 7 1 2 2 | 29 23 | (-) 429 | -0.014937 |
|
|||
|
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.028423 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9742
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199495
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014197
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.1004 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2694 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0052 % / 0.7255 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.6562
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 23 | | -0.300376 |
|
|||
|
| 1 1 | 2 2 | 24 | | 0.788543 |
|
|||
|
| 1 1 | 3 2 | 25 | | 0.371858 |
|
|||
|
| 1 1 | 6 2 | 28 | | -0.319887 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.045009 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.017276 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.020386 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.022614 |
|
|||
|
| 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | 0.029954 |
|
|||
|
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | -0.026202 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9785
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199268
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017095
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.2964 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9576 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0081 % / 1.0343 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.7435
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 23 | | 0.446013 |
|
|||
|
| 1 1 | 3 2 | 25 | | 0.837273 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.038921 |
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.028208 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.024453 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.029316 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | 0.039655 |
|
|||
|
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.032138 |
|
|||
|
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | 0.035223 |
|
|||
|
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | -0.029086 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9531
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198955
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020419
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1166
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 12
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 13
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 14
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1883514600 5.1253039446
|
|||
|
2 0.2749720420 7.4823698830
|
|||
|
3 0.3544438056 9.6449065737
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -7.722132981461439
|
|||
|
@@ 2 2 -7.635512399421431
|
|||
|
@@ 2 3 -7.556040635910852
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.1253 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.6864 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.3136 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7098
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 12 | | 0.795033 |
|
|||
|
| 2 1 | 2 2 | 13 | | -0.541993 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.070995 |
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.081043 |
|
|||
|
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.068572 |
|
|||
|
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.072288 |
|
|||
|
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.057419 |
|
|||
|
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.046717 |
|
|||
|
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.044167 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.050347 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9784
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195639
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041539
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.4824 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.6793 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.3207 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7058
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 12 | | 0.561512 |
|
|||
|
| 2 1 | 2 2 | 13 | | 0.768126 |
|
|||
|
| 2 1 | 4 2 | 15 | | 0.215523 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.053922 |
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.073640 |
|
|||
|
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.042270 |
|
|||
|
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.064765 |
|
|||
|
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.059389 |
|
|||
|
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.066814 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.064079 |
|
|||
|
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.064428 |
|
|||
|
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.058477 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9928
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195632
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041573
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.6449 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0709 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.9291 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9448
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 3 2 | 14 | | 0.966471 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.059551 |
|
|||
|
| 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.084271 |
|
|||
|
| 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.064686 |
|
|||
|
| 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | 0.097457 |
|
|||
|
| 2 1 1 1 | 7 6 1 2 | 7 28 | 601 | -0.044646 |
|
|||
|
| 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.065308 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9822
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196032
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039644
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2310
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 12
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 13
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 14
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1644227974 4.4741719128
|
|||
|
2 0.2646822998 7.2023717522
|
|||
|
3 0.3371970002 9.1755971259
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -7.746061644066391
|
|||
|
@@ 2 2 -7.645802141709071
|
|||
|
@@ 2 3 -7.573287441296944
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.4742 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4734 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0070 % / 0.5197 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.7433
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 12 | | 0.688551 |
|
|||
|
| 2 1 | 2 2 | 13 | | -0.629551 |
|
|||
|
| 2 1 | 3 2 | 14 | | 0.263234 |
|
|||
|
| 2 1 | 4 2 | 15 | | -0.212214 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.020452 |
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.027178 |
|
|||
|
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.021217 |
|
|||
|
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.027379 |
|
|||
|
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.021738 |
|
|||
|
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.016151 |
|
|||
|
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.017069 |
|
|||
|
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.016492 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9942
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199473
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014514
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.2024 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9563 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0064 % / 1.0372 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.7373
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 12 | | 0.710592 |
|
|||
|
| 2 1 | 2 2 | 13 | | 0.620489 |
|
|||
|
| 2 1 | 4 2 | 15 | | 0.237638 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.032746 |
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.041607 |
|
|||
|
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.031369 |
|
|||
|
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.040572 |
|
|||
|
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.027829 |
|
|||
|
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.022231 |
|
|||
|
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.027926 |
|
|||
|
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.024192 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9770
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198954
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020432
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.1756 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2273 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0069 % / 0.7657 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.3325
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 2 2 | 13 | | 0.340324 |
|
|||
|
| 2 1 | 3 2 | 14 | | 0.922972 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.019507 |
|
|||
|
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.020074 |
|
|||
|
| 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.031684 |
|
|||
|
| 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.035326 |
|
|||
|
| 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.029388 |
|
|||
|
| 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | -0.031778 |
|
|||
|
| 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.028695 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9866
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199226
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017580
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1166
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 12
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 13
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 14
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1883514600 5.1253039446
|
|||
|
2 0.2749720420 7.4823698830
|
|||
|
3 0.3544438056 9.6449065737
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -7.722132981461439
|
|||
|
@@ 3 2 -7.635512399421428
|
|||
|
@@ 3 3 -7.556040635910851
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.1253 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.6864 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.3136 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7098
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 12 | | 0.795033 |
|
|||
|
| 3 1 | 2 2 | 13 | | -0.541993 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.070995 |
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.081043 |
|
|||
|
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.068572 |
|
|||
|
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.072288 |
|
|||
|
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.057419 |
|
|||
|
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.046717 |
|
|||
|
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.044167 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.050347 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9784
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195639
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041539
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.4824 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.6793 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.3207 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7058
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 12 | | 0.561512 |
|
|||
|
| 3 1 | 2 2 | 13 | | 0.768126 |
|
|||
|
| 3 1 | 4 2 | 15 | | 0.215523 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.053922 |
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.073640 |
|
|||
|
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.042270 |
|
|||
|
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.064765 |
|
|||
|
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.059389 |
|
|||
|
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.066814 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.064079 |
|
|||
|
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.064428 |
|
|||
|
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.058477 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9928
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195632
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041573
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.6449 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0709 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.9291 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9448
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 3 2 | 14 | | 0.966471 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.059551 |
|
|||
|
| 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.084271 |
|
|||
|
| 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.064686 |
|
|||
|
| 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | 0.097457 |
|
|||
|
| 3 1 1 1 | 7 6 1 2 | 7 28 | 601 | -0.044646 |
|
|||
|
| 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.065308 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9822
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196032
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039644
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2310
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 12
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 13
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 14
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1644227974 4.4741719128
|
|||
|
2 0.2646822998 7.2023717522
|
|||
|
3 0.3371970002 9.1755971259
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -7.746061644066387
|
|||
|
@@ 3 2 -7.645802141709068
|
|||
|
@@ 3 3 -7.573287441296944
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.4742 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4734 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0070 % / 0.5197 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.7433
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 12 | | 0.688551 |
|
|||
|
| 3 1 | 2 2 | 13 | | -0.629551 |
|
|||
|
| 3 1 | 3 2 | 14 | | 0.263234 |
|
|||
|
| 3 1 | 4 2 | 15 | | -0.212214 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.020452 |
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.027178 |
|
|||
|
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.021217 |
|
|||
|
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.027379 |
|
|||
|
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.021738 |
|
|||
|
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.016151 |
|
|||
|
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.017069 |
|
|||
|
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.016492 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9942
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199473
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014514
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.2024 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9563 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0064 % / 1.0372 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.7373
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 12 | | 0.710592 |
|
|||
|
| 3 1 | 2 2 | 13 | | 0.620489 |
|
|||
|
| 3 1 | 4 2 | 15 | | 0.237638 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.032746 |
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.041607 |
|
|||
|
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.031369 |
|
|||
|
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.040572 |
|
|||
|
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.027829 |
|
|||
|
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.022231 |
|
|||
|
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.027926 |
|
|||
|
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.024192 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9770
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198954
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020432
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.1756 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2273 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0069 % / 0.7657 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.3325
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 2 2 | 13 | | 0.340324 |
|
|||
|
| 3 1 | 3 2 | 14 | | 0.922972 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.019507 |
|
|||
|
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.020074 |
|
|||
|
| 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.031684 |
|
|||
|
| 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.035326 |
|
|||
|
| 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.029388 |
|
|||
|
| 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | -0.031778 |
|
|||
|
| 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.028695 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9866
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199226
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017580
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 844
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 5
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.262
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.284
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3490045749 9.4968975795
|
|||
|
2 0.7159617975 19.4823115501
|
|||
|
3 0.7820178474 21.2797881051
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -7.561479866529619
|
|||
|
@@ 4 2 -7.194522644010106
|
|||
|
@@ 4 3 -7.128466594046122
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.4969 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5786 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4214 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6494
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 5 | | 0.973839 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.077538 |
|
|||
|
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | -0.089640 |
|
|||
|
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.082991 |
|
|||
|
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | 0.083675 |
|
|||
|
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | -0.067284 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9904
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195529
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042054
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.4823 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0528 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9472 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0230
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 5 | | 0.022039 |
|
|||
|
| 4 1 | 3 2 | 7 | | 0.005774 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | 0.999675 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9999
|
|||
|
|
|||
|
Printed all single excitations greater than 0.004595
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199947
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.2798 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 86.9450 %
|
|||
|
|
|||
|
Double Excitation Contribution : 13.0550 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.5807
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 2 2 | 6 | | 0.702368 |
|
|||
|
| 4 1 | 3 2 | 7 | | 0.607168 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.177742 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.177749 |
|
|||
|
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.119769 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9693
|
|||
|
|
|||
|
Printed all single excitations greater than 0.186489
|
|||
|
|
|||
|
Printed all double excitations greater than 0.072264
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1680
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 5
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3494873656 9.5100349824
|
|||
|
2 0.7157786291 19.4773272849
|
|||
|
3 0.7806993703 21.2439105173
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -7.560997075840858
|
|||
|
@@ 4 2 -7.194705812391297
|
|||
|
@@ 4 3 -7.129785071175710
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.5100 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2001 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0065 % / 0.7934 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.1361
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 5 | | 0.990980 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.032534 |
|
|||
|
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.040489 |
|
|||
|
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.033637 |
|
|||
|
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | -0.040332 |
|
|||
|
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | 0.033560 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9943
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199198
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017888
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.4773 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | 1.000000 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.001000
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.2439 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0604 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0057 % / 0.9339 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.2679
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 2 2 | 6 | | -0.632614 |
|
|||
|
| 4 1 | 3 2 | 7 | | -0.763763 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.036243 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.036247 |
|
|||
|
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.025712 |
|
|||
|
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.024202 |
|
|||
|
| 4 1 1 1 | 4 9 1 2 | 4 31 | (-) 728 | -0.019724 |
|
|||
|
| 4 1 1 1 | 2 9 2 2 | 6 31 | (-) 730 | 0.020386 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9941
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199058
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019386
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 44
|
|||
|
Number of t2 amplitudes : 1532
|
|||
|
Total number of amplitudes in ccsd : 1576
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -7.9104844414620477
|
|||
|
Iter. 1: Coupled cluster CCSD energy : -7.9183912133743686
|
|||
|
Iter. 2: Coupled cluster CCSD energy : -7.9215306836270631
|
|||
|
Iter. 3: Coupled cluster CCSD energy : -7.9215551603191523
|
|||
|
Iter. 4: Coupled cluster CCSD energy : -7.9215606429342884
|
|||
|
Iter. 5: Coupled cluster CCSD energy : -7.9215687233112240
|
|||
|
Iter. 6: Coupled cluster CCSD energy : -7.9215729978156544
|
|||
|
Iter. 7: Coupled cluster CCSD energy : -7.9215744220337454
|
|||
|
Iter. 8: Coupled cluster CCSD energy : -7.9215742811177234
|
|||
|
Iter. 9: Coupled cluster CCSD energy : -7.9215742109198457
|
|||
|
Iter. 10: Coupled cluster CCSD energy : -7.9215741629309235
|
|||
|
Iter. 11: Coupled cluster CCSD energy : -7.9215741439446505
|
|||
|
Iter. 12: Coupled cluster CCSD energy : -7.9215741561704069
|
|||
|
Iter. 13: Coupled cluster CCSD energy : -7.9215741610869221
|
|||
|
|
|||
|
CCSD energy converged to within 0.10D-07 is -7.921574161087
|
|||
|
Final 2-norm of the CC vector function: 1.32240634D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -7.8626400975
|
|||
|
|
|||
|
Total RSTAR energy: -7.9104844415
|
|||
|
|
|||
|
Total CCSD energy: -7.9215741611
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! Calculating singlet intermediates for CCLR !
|
|||
|
+--------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
E-intermediates calculated
|
|||
|
Fock-intermediate calculated
|
|||
|
Gamma-intermediate calculated
|
|||
|
BF-intermediate calculated
|
|||
|
C-intermediate calculated
|
|||
|
D-intermediate calculated
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! Calculating triplet intermediates for CCLR !
|
|||
|
+--------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Triplet D and CD intermediate calculated
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
|||
|
* *
|
|||
|
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+---------------------------+
|
|||
|
! CCSD Excitation Energies !
|
|||
|
+---------------------------+
|
|||
|
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1576
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1404981993 3.8231504829
|
|||
|
2 0.2405024843 6.5444055031
|
|||
|
3 0.2638307891 7.1792009694
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -7.781075961753167
|
|||
|
@@ 1 2 -7.681071676810820
|
|||
|
@@ 1 3 -7.657743371957697
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.8232 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.0040 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.9960 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3921
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 23 | | 0.849799 |
|
|||
|
| 1 1 | 2 2 | 24 | | 0.216385 |
|
|||
|
| 1 1 | 3 2 | 25 | | -0.355056 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.085249 |
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.122867 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.104623 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.113669 |
|
|||
|
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | -0.103191 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9757
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191837
|
|||
|
|
|||
|
Printed all double excitations greater than 0.056554
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.5444 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.7663 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.2337 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3384
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 2 | 24 | | 0.878032 |
|
|||
|
| 1 1 | 3 2 | 25 | | 0.331132 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.076582 |
|
|||
|
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | -0.112558 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.089364 |
|
|||
|
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | 0.149928 |
|
|||
|
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | -0.103016 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9696
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191589
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057389
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.1792 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.3898 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.6102 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.4843
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 23 | | 0.428210 |
|
|||
|
| 1 1 | 2 2 | 24 | | -0.248005 |
|
|||
|
| 1 1 | 3 2 | 25 | | 0.798201 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.079604 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.065216 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.098032 |
|
|||
|
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.088185 |
|
|||
|
| 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | 0.107442 |
|
|||
|
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | -0.098120 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9650
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192239
|
|||
|
|
|||
|
Printed all double excitations greater than 0.055173
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3108
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1273080095 3.4642271594
|
|||
|
2 0.2208600512 6.0099077091
|
|||
|
3 0.2630076173 7.1568013251
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -7.794266151589377
|
|||
|
@@ 1 2 -7.700714109912168
|
|||
|
@@ 1 3 -7.658566543765098
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.4642 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8417 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0118 % / 1.1466 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.2374
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 23 | | 0.835129 |
|
|||
|
| 1 1 | 2 2 | 24 | | 0.336878 |
|
|||
|
| 1 1 | 3 2 | 25 | | -0.313907 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.033283 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.036342 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.046520 |
|
|||
|
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.046350 |
|
|||
|
| 1 1 1 1 | 11 1 2 2 | 33 23 | (-) 551 | -0.023089 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9575
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198838
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021525
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.0099 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4096 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0051 % / 1.5853 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.8663
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 23 | | -0.250360 |
|
|||
|
| 1 1 | 2 2 | 24 | | 0.803668 |
|
|||
|
| 1 1 | 3 2 | 25 | | 0.373117 |
|
|||
|
| 1 1 | 6 2 | 28 | | -0.315835 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.056949 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.032817 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.034949 |
|
|||
|
| 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | 0.041065 |
|
|||
|
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | -0.044524 |
|
|||
|
| 1 1 1 1 | 11 2 2 2 | 33 24 | (-) 552 | -0.025515 |
|
|||
|
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | 0.027555 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9789
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198403
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025222
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.1568 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9248 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0086 % / 2.0666 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8694
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 23 | | 0.451456 |
|
|||
|
| 1 1 | 2 2 | 24 | | -0.211643 |
|
|||
|
| 1 1 | 3 2 | 25 | | 0.823526 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.041631 |
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.042156 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.031584 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.040274 |
|
|||
|
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.031824 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | 0.049423 |
|
|||
|
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.044224 |
|
|||
|
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | 0.054833 |
|
|||
|
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | -0.049256 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9715
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197914
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028811
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1166
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1805057837 4.9118122336
|
|||
|
2 0.2694048199 7.3308780627
|
|||
|
3 0.3453703365 9.3980049201
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -7.741068377340917
|
|||
|
@@ 2 2 -7.652169341174049
|
|||
|
@@ 2 3 -7.576203824628085
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.9118 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.1760 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.8240 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2145
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 12 | | 0.765453 |
|
|||
|
| 2 1 | 2 2 | 13 | | -0.540594 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.085038 |
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.099390 |
|
|||
|
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.088488 |
|
|||
|
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.109470 |
|
|||
|
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.096350 |
|
|||
|
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.065609 |
|
|||
|
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.070430 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.069469 |
|
|||
|
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.070918 |
|
|||
|
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.068898 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9738
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190972
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059410
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.3309 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.8139 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.1861 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3490
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 12 | | 0.568257 |
|
|||
|
| 2 1 | 2 2 | 13 | | 0.738301 |
|
|||
|
| 2 1 | 4 2 | 15 | | 0.211325 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.058050 |
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.076540 |
|
|||
|
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.057623 |
|
|||
|
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.089236 |
|
|||
|
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.070027 |
|
|||
|
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.079101 |
|
|||
|
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.088063 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.086502 |
|
|||
|
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.098295 |
|
|||
|
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.092994 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9889
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191639
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057223
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.3980 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.2650 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.7350 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2324
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 3 2 | 14 | | 0.938061 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.091345 |
|
|||
|
| 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.122394 |
|
|||
|
| 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.099043 |
|
|||
|
| 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | 0.150115 |
|
|||
|
| 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.116513 |
|
|||
|
| 2 1 1 1 | 11 6 1 2 | 11 28 | 605 | -0.070468 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9768
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191065
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059110
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2310
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1602968667 4.3618996262
|
|||
|
2 0.2603666728 7.0849375684
|
|||
|
3 0.3308054927 9.0016753617
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -7.761277294430897
|
|||
|
@@ 2 2 -7.661207488310144
|
|||
|
@@ 2 3 -7.590768668347282
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.3619 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5089 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0085 % / 1.4827 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.1280
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 12 | | 0.692319 |
|
|||
|
| 2 1 | 2 2 | 13 | | -0.624430 |
|
|||
|
| 2 1 | 3 2 | 14 | | 0.255033 |
|
|||
|
| 2 1 | 4 2 | 15 | | -0.204977 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.031981 |
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.039687 |
|
|||
|
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.033671 |
|
|||
|
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.045041 |
|
|||
|
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.039176 |
|
|||
|
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.024828 |
|
|||
|
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.030905 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.026715 |
|
|||
|
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.033757 |
|
|||
|
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.030876 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9940
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198503
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024422
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.0849 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9904 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0067 % / 2.0029 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.9829
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 12 | | 0.697240 |
|
|||
|
| 2 1 | 2 2 | 13 | | 0.629218 |
|
|||
|
| 2 1 | 4 2 | 15 | | 0.240577 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.037891 |
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.046487 |
|
|||
|
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.039969 |
|
|||
|
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.055416 |
|
|||
|
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.046498 |
|
|||
|
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.030019 |
|
|||
|
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.036948 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.029685 |
|
|||
|
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.038823 |
|
|||
|
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.033049 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9778
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197980
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028352
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.0017 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0816 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0072 % / 1.9112 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.1503
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 2 2 | 13 | | 0.319628 |
|
|||
|
| 2 1 | 3 2 | 14 | | 0.924264 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.028443 |
|
|||
|
| 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.048723 |
|
|||
|
| 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.053593 |
|
|||
|
| 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.045743 |
|
|||
|
| 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | -0.056960 |
|
|||
|
| 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.051777 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9851
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198072
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027701
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1166
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1805057837 4.9118122336
|
|||
|
2 0.2694048199 7.3308780627
|
|||
|
3 0.3453703365 9.3980049201
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -7.741068377340918
|
|||
|
@@ 3 2 -7.652169341174049
|
|||
|
@@ 3 3 -7.576203824628084
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.9118 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.1760 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.8240 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2145
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 12 | | 0.765453 |
|
|||
|
| 3 1 | 2 2 | 13 | | -0.540594 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.085038 |
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.099390 |
|
|||
|
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.088488 |
|
|||
|
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.109470 |
|
|||
|
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.096350 |
|
|||
|
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.065609 |
|
|||
|
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.070430 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.069469 |
|
|||
|
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.070918 |
|
|||
|
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.068898 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9738
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190972
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059410
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.3309 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.8139 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.1861 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3490
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 12 | | 0.568257 |
|
|||
|
| 3 1 | 2 2 | 13 | | 0.738301 |
|
|||
|
| 3 1 | 4 2 | 15 | | 0.211325 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.058050 |
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.076540 |
|
|||
|
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.057623 |
|
|||
|
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.089236 |
|
|||
|
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.070027 |
|
|||
|
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.079101 |
|
|||
|
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.088063 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.086502 |
|
|||
|
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.098295 |
|
|||
|
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.092994 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9889
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191639
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057223
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.3980 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.2650 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.7350 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2324
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 3 2 | 14 | | 0.938061 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.091345 |
|
|||
|
| 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.122394 |
|
|||
|
| 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.099043 |
|
|||
|
| 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | 0.150115 |
|
|||
|
| 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.116513 |
|
|||
|
| 3 1 1 1 | 11 6 1 2 | 11 28 | 605 | -0.070468 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9768
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191065
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059110
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2310
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1602968667 4.3618996262
|
|||
|
2 0.2603666728 7.0849375684
|
|||
|
3 0.3308054927 9.0016753617
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -7.761277294430897
|
|||
|
@@ 3 2 -7.661207488310142
|
|||
|
@@ 3 3 -7.590768668347282
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.3619 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5089 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0085 % / 1.4827 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.1280
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 12 | | 0.692319 |
|
|||
|
| 3 1 | 2 2 | 13 | | -0.624430 |
|
|||
|
| 3 1 | 3 2 | 14 | | 0.255033 |
|
|||
|
| 3 1 | 4 2 | 15 | | -0.204977 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.031981 |
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.039687 |
|
|||
|
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.033671 |
|
|||
|
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.045041 |
|
|||
|
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.039176 |
|
|||
|
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.024828 |
|
|||
|
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.030905 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.026715 |
|
|||
|
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.033757 |
|
|||
|
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.030876 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9940
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198503
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024422
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.0849 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9904 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0067 % / 2.0029 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.9829
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 12 | | 0.697240 |
|
|||
|
| 3 1 | 2 2 | 13 | | 0.629218 |
|
|||
|
| 3 1 | 4 2 | 15 | | 0.240577 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.037891 |
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.046487 |
|
|||
|
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.039969 |
|
|||
|
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.055416 |
|
|||
|
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.046498 |
|
|||
|
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.030019 |
|
|||
|
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.036948 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.029685 |
|
|||
|
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.038823 |
|
|||
|
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.033049 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9778
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197980
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028352
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.0017 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0816 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0072 % / 1.9112 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.1503
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 2 2 | 13 | | 0.319628 |
|
|||
|
| 3 1 | 3 2 | 14 | | 0.924264 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.028443 |
|
|||
|
| 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.048723 |
|
|||
|
| 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.053593 |
|
|||
|
| 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.045743 |
|
|||
|
| 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | -0.056960 |
|
|||
|
| 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.051777 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9851
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198072
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027701
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 844
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3414759663 9.2920337176
|
|||
|
2 0.5839718362 15.8906820036
|
|||
|
3 0.7134534665 19.4140563940
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -7.580098194782837
|
|||
|
@@ 4 2 -7.337602324852690
|
|||
|
@@ 4 3 -7.208120694545146
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.2920 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.1684 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.8316 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2129
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 5 | | 0.950568 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.098677 |
|
|||
|
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | -0.118674 |
|
|||
|
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.104600 |
|
|||
|
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | 0.133166 |
|
|||
|
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | -0.116022 |
|
|||
|
| 4 1 1 1 | 1 5 1 2 | 1 27 | 693 | -0.063368 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9867
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190964
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059436
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.8907 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 2.8756 %
|
|||
|
|
|||
|
Double Excitation Contribution : 97.1244 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1721
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 5 | | -0.057268 |
|
|||
|
| 4 1 | 2 2 | 6 | | -0.055978 |
|
|||
|
| 4 1 | 3 2 | 7 | | -0.149258 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.284361 |
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.357543 |
|
|||
|
| 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.208185 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.357544 |
|
|||
|
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.399683 |
|
|||
|
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | 0.240242 |
|
|||
|
| 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.208185 |
|
|||
|
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | 0.240242 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.8527
|
|||
|
|
|||
|
Printed all single excitations greater than 0.033915
|
|||
|
|
|||
|
Printed all double excitations greater than 0.197103
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.4141 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 8.0400 %
|
|||
|
|
|||
|
Double Excitation Contribution : 91.9600 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2957
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 2 2 | 6 | | 0.138275 |
|
|||
|
| 4 1 | 3 2 | 7 | | 0.243602 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.464833 |
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.241696 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.241659 |
|
|||
|
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.411233 |
|
|||
|
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.201990 |
|
|||
|
| 3 2 1 1 | 4 2 2 2 | 15 13 | 279 | 0.222061 |
|
|||
|
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.201987 |
|
|||
|
| 3 2 1 1 | 2 4 2 2 | 13 15 | 321 | 0.222063 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.8722
|
|||
|
|
|||
|
Printed all single excitations greater than 0.056710
|
|||
|
|
|||
|
Printed all double excitations greater than 0.191792
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1680
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3414111020 9.2902686700
|
|||
|
2 0.5752187383 15.6524980919
|
|||
|
3 0.6992383027 19.0272421085
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -7.580163059087851
|
|||
|
@@ 4 2 -7.346355422815656
|
|||
|
@@ 4 3 -7.222335858407813
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.2903 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9300 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0067 % / 2.0633 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8781
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 5 | | 0.984686 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.050125 |
|
|||
|
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.060510 |
|
|||
|
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.052507 |
|
|||
|
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | -0.068196 |
|
|||
|
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | 0.059984 |
|
|||
|
| 4 1 1 1 | 1 5 1 2 | 1 27 | (-) 693 | 0.032262 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9939
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197919
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028775
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.6525 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0168 % / 99.9832 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | -0.286297 |
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.363723 |
|
|||
|
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.215996 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.363723 |
|
|||
|
| 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.417871 |
|
|||
|
| 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | 0.254433 |
|
|||
|
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.215996 |
|
|||
|
| 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | 0.254433 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.8625
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.001000
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.0272 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.9132 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0089 % / 99.0779 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0960
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 2 2 | 6 | | 0.074291 |
|
|||
|
| 4 1 | 3 2 | 7 | | 0.057783 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.504286 |
|
|||
|
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | 0.273466 |
|
|||
|
| 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | -0.343268 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.504286 |
|
|||
|
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.273466 |
|
|||
|
| 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.343268 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9501
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.019112
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199085
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 44
|
|||
|
Number of t2 amplitudes : 1532
|
|||
|
Total number of amplitudes in ccsd : 1576
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -7.9215741610869221
|
|||
|
Iter. 1: Coupled cluster CC3 energy : -7.9217110563853588
|
|||
|
Iter. 2: Coupled cluster CC3 energy : -7.9217348008188049
|
|||
|
Iter. 3: Coupled cluster CC3 energy : -7.9217426598340195
|
|||
|
Iter. 4: Coupled cluster CC3 energy : -7.9217442224786012
|
|||
|
Iter. 5: Coupled cluster CC3 energy : -7.9217443021936633
|
|||
|
Iter. 6: Coupled cluster CC3 energy : -7.9217441696169635
|
|||
|
Iter. 7: Coupled cluster CC3 energy : -7.9217441741275243
|
|||
|
|
|||
|
CC3 energy converged to within 0.10D-07 is -7.921744174128
|
|||
|
Final 2-norm of the CC vector function: 1.60718323D-06
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -7.8626400975
|
|||
|
|
|||
|
Total RSTAR energy: -7.9215741611
|
|||
|
|
|||
|
Total CC3 energy: -7.9217441741
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! Calculating singlet intermediates for CCLR !
|
|||
|
+--------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
E-intermediates calculated
|
|||
|
Fock-intermediate calculated
|
|||
|
Gamma-intermediate calculated
|
|||
|
BF-intermediate calculated
|
|||
|
C-intermediate calculated
|
|||
|
D-intermediate calculated
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! Calculating triplet intermediates for CCLR !
|
|||
|
+--------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Triplet D and CD intermediate calculated
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
|||
|
* *
|
|||
|
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------+
|
|||
|
! CC3 Excitation Energies !
|
|||
|
+--------------------------+
|
|||
|
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1576
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.263831
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1401411617 3.8134349956
|
|||
|
2 0.2403034692 6.5389900267
|
|||
|
3 0.2636701300 7.1748292114
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -7.781603012391265
|
|||
|
@@ 1 2 -7.681440704953869
|
|||
|
@@ 1 3 -7.658074044153741
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.8134 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.7765 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.2235 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3407
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 23 | | 0.848406 |
|
|||
|
| 1 1 | 2 2 | 24 | | 0.217115 |
|
|||
|
| 1 1 | 3 2 | 25 | | -0.354573 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.086853 |
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.125013 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.106236 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.115162 |
|
|||
|
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | -0.104083 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9753
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191600
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057353
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.5390 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.6179 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.3821 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3061
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 2 | 24 | | 0.876941 |
|
|||
|
| 1 1 | 3 2 | 25 | | 0.331593 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.077757 |
|
|||
|
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | -0.113882 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.090353 |
|
|||
|
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | 0.151320 |
|
|||
|
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | -0.103632 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9694
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191435
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057904
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.1748 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.2218 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.7782 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.4433
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 23 | | 0.428622 |
|
|||
|
| 1 1 | 2 2 | 24 | | -0.246111 |
|
|||
|
| 1 1 | 3 2 | 25 | | 0.797530 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.080929 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.065723 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.099626 |
|
|||
|
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.089481 |
|
|||
|
| 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | 0.108667 |
|
|||
|
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | -0.098975 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9648
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192064
|
|||
|
|
|||
|
Printed all double excitations greater than 0.055779
|
|||
|
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= 0.263670
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.140141 3.813435
|
|||
|
2 0.240303 6.538990
|
|||
|
3 0.263670 7.174829
|
|||
|
|
|||
|
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 -7.658074038945597
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.8134 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.7765 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.2235 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3407
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 23 | | 0.848406 |
|
|||
|
| 1 1 | 2 2 | 24 | | 0.217115 |
|
|||
|
| 1 1 | 3 2 | 25 | | -0.354573 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.086853 |
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.125013 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.106236 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.115162 |
|
|||
|
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | -0.104083 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9753
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191600
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057353
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.5390 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.6179 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.3821 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3061
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 2 | 24 | | 0.876941 |
|
|||
|
| 1 1 | 3 2 | 25 | | 0.331593 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.077757 |
|
|||
|
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | -0.113882 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.090353 |
|
|||
|
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | 0.151320 |
|
|||
|
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | -0.103632 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9694
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191435
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057904
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.1748 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.2218 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.7782 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.4433
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 23 | | 0.428622 |
|
|||
|
| 1 1 | 2 2 | 24 | | -0.246111 |
|
|||
|
| 1 1 | 3 2 | 25 | | 0.797530 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.080929 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.065723 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.099626 |
|
|||
|
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.089481 |
|
|||
|
| 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | 0.108667 |
|
|||
|
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | -0.098975 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9648
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192064
|
|||
|
|
|||
|
Printed all double excitations greater than 0.055779
|
|||
|
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= 0.240303
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.140143 3.813474
|
|||
|
2 0.240304 6.539006
|
|||
|
|
|||
|
Converged root to diff. -0.000001 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -7.681440109263779
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.8135 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.7765 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.2235 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3407
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 23 | | 0.848407 |
|
|||
|
| 1 1 | 2 2 | 24 | | 0.217111 |
|
|||
|
| 1 1 | 3 2 | 25 | | -0.354575 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.086853 |
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.125013 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.106236 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.115162 |
|
|||
|
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | -0.104083 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9753
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191600
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057353
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.5390 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.6179 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.3821 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3061
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 2 | 24 | | 0.876942 |
|
|||
|
| 1 1 | 3 2 | 25 | | 0.331592 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.077757 |
|
|||
|
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | -0.113882 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.090353 |
|
|||
|
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | 0.151320 |
|
|||
|
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | -0.103632 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9694
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191435
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057904
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.140143
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.140152 3.813724
|
|||
|
|
|||
|
Converged root to diff. -0.000009 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -7.781592381947399
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.8137 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.7818 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.2182 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3419
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 23 | | 0.848433 |
|
|||
|
| 1 1 | 2 2 | 24 | | 0.217107 |
|
|||
|
| 1 1 | 3 2 | 25 | | -0.354580 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.086795 |
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.124954 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.106212 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.115129 |
|
|||
|
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | -0.104072 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9753
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191606
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057335
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3108
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.263008
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1273219388 3.4646061946
|
|||
|
2 0.2207970436 6.0081931871
|
|||
|
3 0.2628535660 7.1526093742
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -7.794422235344405
|
|||
|
@@ 1 2 -7.700947130478781
|
|||
|
@@ 1 3 -7.658890608170037
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.4646 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8122 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0124 % / 1.1754 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.1210
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 23 | | 0.835172 |
|
|||
|
| 1 1 | 2 2 | 24 | | 0.336129 |
|
|||
|
| 1 1 | 3 2 | 25 | | -0.314477 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.033863 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.036900 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.047076 |
|
|||
|
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.046780 |
|
|||
|
| 1 1 1 1 | 11 1 2 2 | 33 23 | (-) 551 | -0.023197 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9575
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198809
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021797
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.0082 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3748 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0054 % / 1.6198 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.7801
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 23 | | -0.248901 |
|
|||
|
| 1 1 | 2 2 | 24 | | 0.803992 |
|
|||
|
| 1 1 | 3 2 | 25 | | 0.372859 |
|
|||
|
| 1 1 | 6 2 | 28 | | -0.315892 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.057875 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.033222 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.035363 |
|
|||
|
| 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | 0.041457 |
|
|||
|
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | -0.044832 |
|
|||
|
| 1 1 1 1 | 11 2 2 2 | 33 24 | (-) 552 | -0.025657 |
|
|||
|
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | 0.027954 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9788
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198368
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025497
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.1526 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8736 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0091 % / 2.1173 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.7844
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 23 | | 0.451626 |
|
|||
|
| 1 1 | 2 2 | 24 | | -0.212336 |
|
|||
|
| 1 1 | 3 2 | 25 | | 0.822988 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.042216 |
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.043092 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.031938 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.040723 |
|
|||
|
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.032056 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | 0.050216 |
|
|||
|
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.044866 |
|
|||
|
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | 0.055495 |
|
|||
|
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | -0.049667 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9715
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197862
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029164
|
|||
|
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= 0.262854
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.127322 3.464606
|
|||
|
2 0.220797 6.008193
|
|||
|
3 0.262854 7.152609
|
|||
|
|
|||
|
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 -7.658890613964559
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.4646 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8122 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0124 % / 1.1754 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.1210
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 23 | | 0.835172 |
|
|||
|
| 1 1 | 2 2 | 24 | | 0.336129 |
|
|||
|
| 1 1 | 3 2 | 25 | | -0.314477 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.033863 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.036900 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.047076 |
|
|||
|
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.046780 |
|
|||
|
| 1 1 1 1 | 11 1 2 2 | 33 23 | (-) 551 | -0.023197 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9575
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198809
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021797
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.0082 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3748 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0054 % / 1.6198 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.7801
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 23 | | -0.248901 |
|
|||
|
| 1 1 | 2 2 | 24 | | 0.803992 |
|
|||
|
| 1 1 | 3 2 | 25 | | 0.372859 |
|
|||
|
| 1 1 | 6 2 | 28 | | -0.315892 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.057875 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.033222 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.035363 |
|
|||
|
| 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | 0.041457 |
|
|||
|
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | -0.044832 |
|
|||
|
| 1 1 1 1 | 11 2 2 2 | 33 24 | (-) 552 | -0.025657 |
|
|||
|
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | 0.027954 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9788
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198368
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025497
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.1526 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8736 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0091 % / 2.1173 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.7844
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 23 | | 0.451626 |
|
|||
|
| 1 1 | 2 2 | 24 | | -0.212336 |
|
|||
|
| 1 1 | 3 2 | 25 | | 0.822988 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.042216 |
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.043092 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.031938 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.040723 |
|
|||
|
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.032056 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | 0.050216 |
|
|||
|
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.044866 |
|
|||
|
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | 0.055495 |
|
|||
|
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | -0.049667 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9715
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197862
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029164
|
|||
|
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= 0.220797
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.127320 3.464555
|
|||
|
2 0.220796 6.008164
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -7.700948207272885
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.4646 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8122 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0124 % / 1.1754 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.1209
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 23 | | 0.835173 |
|
|||
|
| 1 1 | 2 2 | 24 | | 0.336127 |
|
|||
|
| 1 1 | 3 2 | 25 | | -0.314478 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.033863 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.036900 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.047076 |
|
|||
|
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.046780 |
|
|||
|
| 1 1 1 1 | 11 1 2 2 | 33 23 | (-) 551 | -0.023197 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9575
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198809
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021797
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.0082 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3748 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0054 % / 1.6198 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.7801
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 23 | | -0.248896 |
|
|||
|
| 1 1 | 2 2 | 24 | | 0.803994 |
|
|||
|
| 1 1 | 3 2 | 25 | | 0.372857 |
|
|||
|
| 1 1 | 6 2 | 28 | | -0.315893 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.057875 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.033221 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.035363 |
|
|||
|
| 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | 0.041457 |
|
|||
|
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | -0.044832 |
|
|||
|
| 1 1 1 1 | 11 2 2 2 | 33 24 | (-) 552 | -0.025657 |
|
|||
|
| 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | 0.027954 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9788
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198368
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025497
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.127320
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.127316 3.464444
|
|||
|
|
|||
|
Converged root to diff. 0.000004 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -7.794428190427720
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.4644 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8122 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0124 % / 1.1754 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.1209
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 23 | | 0.835173 |
|
|||
|
| 1 1 | 2 2 | 24 | | 0.336127 |
|
|||
|
| 1 1 | 3 2 | 25 | | -0.314478 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.033863 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.036900 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.047076 |
|
|||
|
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.046780 |
|
|||
|
| 1 1 1 1 | 11 1 2 2 | 33 23 | (-) 551 | -0.023197 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9575
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198809
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021797
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1166
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.345370
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1802457633 4.9047367185
|
|||
|
2 0.2692176390 7.3257846123
|
|||
|
3 0.3452024327 9.3934360272
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -7.741498410786700
|
|||
|
@@ 2 2 -7.652526535078386
|
|||
|
@@ 2 3 -7.576541741397943
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.9047 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.9856 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.0144 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1770
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 12 | | 0.764112 |
|
|||
|
| 2 1 | 2 2 | 13 | | -0.540610 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.086450 |
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.100665 |
|
|||
|
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.089452 |
|
|||
|
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.110483 |
|
|||
|
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.096923 |
|
|||
|
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.066918 |
|
|||
|
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.071601 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.070376 |
|
|||
|
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.071818 |
|
|||
|
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.069463 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9736
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190773
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060048
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.3258 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.6410 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.3590 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3111
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 12 | | 0.568606 |
|
|||
|
| 2 1 | 2 2 | 13 | | 0.736864 |
|
|||
|
| 2 1 | 4 2 | 15 | | 0.211286 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.058982 |
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.077529 |
|
|||
|
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.058363 |
|
|||
|
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.090206 |
|
|||
|
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.070596 |
|
|||
|
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.080568 |
|
|||
|
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.089260 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.087513 |
|
|||
|
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.099227 |
|
|||
|
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.093554 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9888
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191459
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057824
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.3934 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.0963 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.9037 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1986
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 3 2 | 14 | | 0.937135 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.092912 |
|
|||
|
| 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.124017 |
|
|||
|
| 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.100178 |
|
|||
|
| 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | 0.151526 |
|
|||
|
| 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.117240 |
|
|||
|
| 2 1 1 1 | 11 6 1 2 | 11 28 | 605 | -0.070773 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9767
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190889
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059678
|
|||
|
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= 0.345202
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.180246 4.904737
|
|||
|
2 0.269218 7.325785
|
|||
|
3 0.345202 9.393436
|
|||
|
|
|||
|
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 -7.576541735161990
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.9047 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.9856 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.0144 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1770
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 12 | | 0.764112 |
|
|||
|
| 2 1 | 2 2 | 13 | | -0.540610 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.086450 |
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.100665 |
|
|||
|
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.089452 |
|
|||
|
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.110483 |
|
|||
|
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.096923 |
|
|||
|
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.066918 |
|
|||
|
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.071601 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.070376 |
|
|||
|
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.071818 |
|
|||
|
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.069463 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9736
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190773
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060048
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.3258 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.6410 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.3590 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3111
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 12 | | 0.568606 |
|
|||
|
| 2 1 | 2 2 | 13 | | 0.736864 |
|
|||
|
| 2 1 | 4 2 | 15 | | 0.211286 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.058982 |
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.077529 |
|
|||
|
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.058363 |
|
|||
|
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.090206 |
|
|||
|
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.070596 |
|
|||
|
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.080568 |
|
|||
|
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.089260 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.087513 |
|
|||
|
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.099227 |
|
|||
|
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.093554 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9888
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191459
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057824
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.3934 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.0963 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.9037 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1986
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 3 2 | 14 | | 0.937135 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.092912 |
|
|||
|
| 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.124017 |
|
|||
|
| 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.100178 |
|
|||
|
| 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | 0.151526 |
|
|||
|
| 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.117240 |
|
|||
|
| 2 1 1 1 | 11 6 1 2 | 11 28 | 605 | -0.070773 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9767
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190889
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059678
|
|||
|
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= 0.269218
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.180250 4.904853
|
|||
|
2 0.269221 7.325872
|
|||
|
|
|||
|
Converged root to diff. -0.000003 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -7.652523333721285
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.9049 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.9856 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.0144 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1770
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 12 | | 0.764119 |
|
|||
|
| 2 1 | 2 2 | 13 | | -0.540600 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.086450 |
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.100666 |
|
|||
|
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.089453 |
|
|||
|
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.110484 |
|
|||
|
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.096924 |
|
|||
|
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.066917 |
|
|||
|
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.071600 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.070375 |
|
|||
|
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.071817 |
|
|||
|
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.069462 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9736
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190773
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060048
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.3259 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.6410 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.3590 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3111
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 12 | | 0.568595 |
|
|||
|
| 2 1 | 2 2 | 13 | | 0.736871 |
|
|||
|
| 2 1 | 4 2 | 15 | | 0.211288 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.058981 |
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.077527 |
|
|||
|
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.058362 |
|
|||
|
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.090205 |
|
|||
|
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.070595 |
|
|||
|
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.080569 |
|
|||
|
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.089261 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.087514 |
|
|||
|
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.099228 |
|
|||
|
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.093555 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9888
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191459
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057824
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.180250
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.180255 4.904994
|
|||
|
|
|||
|
Converged root to diff. -0.000005 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -7.741488948987551
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.9050 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.9912 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.0088 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1781
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 12 | | 0.764147 |
|
|||
|
| 2 1 | 2 2 | 13 | | -0.540612 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.086392 |
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.100619 |
|
|||
|
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.089421 |
|
|||
|
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.110458 |
|
|||
|
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.096912 |
|
|||
|
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.066872 |
|
|||
|
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.071566 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.070349 |
|
|||
|
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.071799 |
|
|||
|
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.069451 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9736
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190779
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060029
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2310
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.330805
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1602067752 4.3594481134
|
|||
|
2 0.2602373701 7.0814190623
|
|||
|
3 0.3306979754 8.9987496668
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -7.761537398911915
|
|||
|
@@ 2 2 -7.661506804075437
|
|||
|
@@ 2 3 -7.591046198699223
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.3594 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4724 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0089 % / 1.5187 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.0288
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 12 | | 0.692132 |
|
|||
|
| 2 1 | 2 2 | 13 | | -0.624357 |
|
|||
|
| 2 1 | 3 2 | 14 | | 0.254863 |
|
|||
|
| 2 1 | 4 2 | 15 | | -0.205133 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.032591 |
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.040284 |
|
|||
|
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.034130 |
|
|||
|
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.045541 |
|
|||
|
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.039482 |
|
|||
|
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025380 |
|
|||
|
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.031452 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027135 |
|
|||
|
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.034188 |
|
|||
|
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.031158 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9939
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198467
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024719
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.0814 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9462 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0072 % / 2.0466 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.9058
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 12 | | 0.696990 |
|
|||
|
| 2 1 | 2 2 | 13 | | 0.629180 |
|
|||
|
| 2 1 | 4 2 | 15 | | 0.240711 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.038554 |
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.047106 |
|
|||
|
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.040449 |
|
|||
|
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.055983 |
|
|||
|
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.046826 |
|
|||
|
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.030562 |
|
|||
|
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.037480 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.030091 |
|
|||
|
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.039249 |
|
|||
|
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.033323 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9778
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197936
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028662
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.9987 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0355 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0077 % / 1.9568 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.0642
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 2 2 | 13 | | 0.319009 |
|
|||
|
| 2 1 | 3 2 | 14 | | 0.924225 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.028822 |
|
|||
|
| 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.049609 |
|
|||
|
| 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.054359 |
|
|||
|
| 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.046310 |
|
|||
|
| 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | -0.057583 |
|
|||
|
| 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.052158 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9851
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198026
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028032
|
|||
|
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= 0.330698
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.160207 4.359448
|
|||
|
2 0.260237 7.081419
|
|||
|
3 0.330698 8.998750
|
|||
|
|
|||
|
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 -7.591046202475765
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.3594 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4724 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0089 % / 1.5187 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.0288
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 12 | | 0.692132 |
|
|||
|
| 2 1 | 2 2 | 13 | | -0.624357 |
|
|||
|
| 2 1 | 3 2 | 14 | | 0.254863 |
|
|||
|
| 2 1 | 4 2 | 15 | | -0.205133 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.032591 |
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.040284 |
|
|||
|
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.034130 |
|
|||
|
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.045541 |
|
|||
|
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.039482 |
|
|||
|
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025380 |
|
|||
|
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.031452 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027135 |
|
|||
|
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.034188 |
|
|||
|
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.031158 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9939
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198467
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024719
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.0814 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9462 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0072 % / 2.0466 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.9058
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 12 | | 0.696990 |
|
|||
|
| 2 1 | 2 2 | 13 | | 0.629180 |
|
|||
|
| 2 1 | 4 2 | 15 | | 0.240711 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.038554 |
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.047106 |
|
|||
|
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.040449 |
|
|||
|
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.055983 |
|
|||
|
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.046826 |
|
|||
|
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.030562 |
|
|||
|
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.037480 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.030091 |
|
|||
|
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.039249 |
|
|||
|
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.033323 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9778
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197936
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028662
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.9987 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0355 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0077 % / 1.9568 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.0642
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 2 2 | 13 | | 0.319009 |
|
|||
|
| 2 1 | 3 2 | 14 | | 0.924225 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.028822 |
|
|||
|
| 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.049609 |
|
|||
|
| 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.054359 |
|
|||
|
| 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.046310 |
|
|||
|
| 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | -0.057583 |
|
|||
|
| 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.052158 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9851
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198026
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028032
|
|||
|
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= 0.260237
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.160205 4.359403
|
|||
|
2 0.260235 7.081360
|
|||
|
|
|||
|
Converged root to diff. 0.000002 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -7.661508976997290
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.3594 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4724 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0089 % / 1.5187 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.0288
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 12 | | 0.692137 |
|
|||
|
| 2 1 | 2 2 | 13 | | -0.624352 |
|
|||
|
| 2 1 | 3 2 | 14 | | 0.254862 |
|
|||
|
| 2 1 | 4 2 | 15 | | -0.205132 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.032592 |
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.040284 |
|
|||
|
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.034131 |
|
|||
|
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.045541 |
|
|||
|
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.039482 |
|
|||
|
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025380 |
|
|||
|
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.031452 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027135 |
|
|||
|
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.034188 |
|
|||
|
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.031157 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9939
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198467
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024719
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.0814 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9462 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0072 % / 2.0466 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.9059
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 12 | | 0.696985 |
|
|||
|
| 2 1 | 2 2 | 13 | | 0.629185 |
|
|||
|
| 2 1 | 4 2 | 15 | | 0.240713 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.038554 |
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.047106 |
|
|||
|
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.040449 |
|
|||
|
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.055983 |
|
|||
|
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.046826 |
|
|||
|
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.030562 |
|
|||
|
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.037480 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.030091 |
|
|||
|
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.039250 |
|
|||
|
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.033323 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9778
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197936
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028662
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.160205
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.160203 4.359342
|
|||
|
|
|||
|
Converged root to diff. 0.000002 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -7.761541315654628
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.3593 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4724 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0089 % / 1.5187 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.0288
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 12 | | 0.692137 |
|
|||
|
| 2 1 | 2 2 | 13 | | -0.624352 |
|
|||
|
| 2 1 | 3 2 | 14 | | 0.254862 |
|
|||
|
| 2 1 | 4 2 | 15 | | -0.205132 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.032592 |
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.040284 |
|
|||
|
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.034131 |
|
|||
|
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.045541 |
|
|||
|
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.039482 |
|
|||
|
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025380 |
|
|||
|
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.031452 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027135 |
|
|||
|
| 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.034188 |
|
|||
|
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.031157 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9939
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198467
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024719
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1166
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.345370
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1802457633 4.9047367185
|
|||
|
2 0.2692176390 7.3257846123
|
|||
|
3 0.3452024327 9.3934360272
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -7.741498410786700
|
|||
|
@@ 3 2 -7.652526535078384
|
|||
|
@@ 3 3 -7.576541741397942
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.9047 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.9856 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.0144 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1770
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 12 | | 0.764112 |
|
|||
|
| 3 1 | 2 2 | 13 | | -0.540610 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.086450 |
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.100665 |
|
|||
|
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.089452 |
|
|||
|
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.110483 |
|
|||
|
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.096923 |
|
|||
|
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.066918 |
|
|||
|
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.071601 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.070376 |
|
|||
|
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.071818 |
|
|||
|
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.069463 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9736
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190773
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060048
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.3258 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.6410 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.3590 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3111
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 12 | | 0.568606 |
|
|||
|
| 3 1 | 2 2 | 13 | | 0.736864 |
|
|||
|
| 3 1 | 4 2 | 15 | | 0.211286 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.058982 |
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.077529 |
|
|||
|
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.058363 |
|
|||
|
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.090206 |
|
|||
|
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.070596 |
|
|||
|
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.080568 |
|
|||
|
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.089260 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.087513 |
|
|||
|
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.099227 |
|
|||
|
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.093554 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9888
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191459
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057824
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.3934 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.0963 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.9037 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1986
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 3 2 | 14 | | 0.937135 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.092912 |
|
|||
|
| 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.124017 |
|
|||
|
| 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.100178 |
|
|||
|
| 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | 0.151526 |
|
|||
|
| 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.117240 |
|
|||
|
| 3 1 1 1 | 11 6 1 2 | 11 28 | 605 | -0.070773 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9767
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190889
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059678
|
|||
|
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= 0.345202
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.180246 4.904737
|
|||
|
2 0.269218 7.325785
|
|||
|
3 0.345202 9.393436
|
|||
|
|
|||
|
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 -7.576541735161990
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.9047 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.9856 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.0144 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1770
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 12 | | 0.764112 |
|
|||
|
| 3 1 | 2 2 | 13 | | -0.540610 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.086450 |
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.100665 |
|
|||
|
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.089452 |
|
|||
|
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.110483 |
|
|||
|
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.096923 |
|
|||
|
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.066918 |
|
|||
|
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.071601 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.070376 |
|
|||
|
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.071818 |
|
|||
|
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.069463 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9736
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190773
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060048
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.3258 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.6410 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.3590 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3111
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 12 | | 0.568606 |
|
|||
|
| 3 1 | 2 2 | 13 | | 0.736864 |
|
|||
|
| 3 1 | 4 2 | 15 | | 0.211286 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.058982 |
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.077529 |
|
|||
|
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.058363 |
|
|||
|
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.090206 |
|
|||
|
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.070596 |
|
|||
|
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.080568 |
|
|||
|
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.089260 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.087513 |
|
|||
|
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.099227 |
|
|||
|
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.093554 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9888
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191459
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057824
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.3934 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.0963 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.9037 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1986
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 3 2 | 14 | | 0.937135 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.092912 |
|
|||
|
| 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.124017 |
|
|||
|
| 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.100178 |
|
|||
|
| 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | 0.151526 |
|
|||
|
| 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.117240 |
|
|||
|
| 3 1 1 1 | 11 6 1 2 | 11 28 | 605 | -0.070773 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9767
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190889
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059678
|
|||
|
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= 0.269218
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.180250 4.904853
|
|||
|
2 0.269221 7.325872
|
|||
|
|
|||
|
Converged root to diff. -0.000003 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -7.652523333721284
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.9049 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.9856 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.0144 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1770
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 12 | | 0.764119 |
|
|||
|
| 3 1 | 2 2 | 13 | | -0.540600 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.086450 |
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.100666 |
|
|||
|
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.089453 |
|
|||
|
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.110484 |
|
|||
|
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.096924 |
|
|||
|
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.066917 |
|
|||
|
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.071600 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.070375 |
|
|||
|
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.071817 |
|
|||
|
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.069462 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9736
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190773
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060048
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.3259 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.6410 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.3590 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3111
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 12 | | 0.568595 |
|
|||
|
| 3 1 | 2 2 | 13 | | 0.736871 |
|
|||
|
| 3 1 | 4 2 | 15 | | 0.211288 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.058981 |
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.077527 |
|
|||
|
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.058362 |
|
|||
|
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.090205 |
|
|||
|
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.070595 |
|
|||
|
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.080569 |
|
|||
|
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.089261 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.087514 |
|
|||
|
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.099228 |
|
|||
|
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.093555 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9888
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191459
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057824
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.180250
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.180255 4.904994
|
|||
|
|
|||
|
Converged root to diff. -0.000005 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -7.741488948987552
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.9050 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.9912 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.0088 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1781
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 12 | | 0.764147 |
|
|||
|
| 3 1 | 2 2 | 13 | | -0.540612 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.086392 |
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.100619 |
|
|||
|
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.089421 |
|
|||
|
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.110458 |
|
|||
|
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.096912 |
|
|||
|
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.066872 |
|
|||
|
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.071566 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.070349 |
|
|||
|
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.071799 |
|
|||
|
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.069451 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9736
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190779
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060029
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2310
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.330805
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1602067752 4.3594481134
|
|||
|
2 0.2602373701 7.0814190623
|
|||
|
3 0.3306979754 8.9987496668
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -7.761537398911915
|
|||
|
@@ 3 2 -7.661506804075437
|
|||
|
@@ 3 3 -7.591046198699223
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.3594 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4724 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0089 % / 1.5187 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.0288
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 12 | | 0.692132 |
|
|||
|
| 3 1 | 2 2 | 13 | | -0.624357 |
|
|||
|
| 3 1 | 3 2 | 14 | | 0.254863 |
|
|||
|
| 3 1 | 4 2 | 15 | | -0.205133 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.032591 |
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.040284 |
|
|||
|
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.034130 |
|
|||
|
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.045541 |
|
|||
|
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.039482 |
|
|||
|
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025380 |
|
|||
|
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.031452 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027135 |
|
|||
|
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.034188 |
|
|||
|
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.031158 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9939
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198467
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024719
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.0814 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9462 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0072 % / 2.0466 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.9058
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 12 | | 0.696990 |
|
|||
|
| 3 1 | 2 2 | 13 | | 0.629180 |
|
|||
|
| 3 1 | 4 2 | 15 | | 0.240711 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.038554 |
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.047106 |
|
|||
|
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.040449 |
|
|||
|
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.055983 |
|
|||
|
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.046826 |
|
|||
|
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.030562 |
|
|||
|
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.037480 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.030091 |
|
|||
|
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.039249 |
|
|||
|
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.033323 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9778
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197936
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028662
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.9987 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0355 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0077 % / 1.9568 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.0642
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 2 2 | 13 | | 0.319009 |
|
|||
|
| 3 1 | 3 2 | 14 | | 0.924225 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.028822 |
|
|||
|
| 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.049609 |
|
|||
|
| 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.054359 |
|
|||
|
| 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.046310 |
|
|||
|
| 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | -0.057583 |
|
|||
|
| 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.052158 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9851
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198026
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028032
|
|||
|
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= 0.330698
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.160207 4.359448
|
|||
|
2 0.260237 7.081419
|
|||
|
3 0.330698 8.998750
|
|||
|
|
|||
|
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 -7.591046202475766
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.3594 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4724 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0089 % / 1.5187 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.0288
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 12 | | 0.692132 |
|
|||
|
| 3 1 | 2 2 | 13 | | -0.624357 |
|
|||
|
| 3 1 | 3 2 | 14 | | 0.254863 |
|
|||
|
| 3 1 | 4 2 | 15 | | -0.205133 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.032591 |
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.040284 |
|
|||
|
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.034130 |
|
|||
|
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.045541 |
|
|||
|
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.039482 |
|
|||
|
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025380 |
|
|||
|
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.031452 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027135 |
|
|||
|
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.034188 |
|
|||
|
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.031158 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9939
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198467
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024719
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.0814 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9462 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0072 % / 2.0466 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.9058
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 12 | | 0.696990 |
|
|||
|
| 3 1 | 2 2 | 13 | | 0.629180 |
|
|||
|
| 3 1 | 4 2 | 15 | | 0.240711 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.038554 |
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.047106 |
|
|||
|
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.040449 |
|
|||
|
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.055983 |
|
|||
|
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.046826 |
|
|||
|
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.030562 |
|
|||
|
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.037480 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.030091 |
|
|||
|
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.039249 |
|
|||
|
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.033323 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9778
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197936
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028662
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.9987 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0355 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0077 % / 1.9568 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.0642
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 2 2 | 13 | | 0.319009 |
|
|||
|
| 3 1 | 3 2 | 14 | | 0.924225 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.028822 |
|
|||
|
| 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.049609 |
|
|||
|
| 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.054359 |
|
|||
|
| 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.046310 |
|
|||
|
| 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | -0.057583 |
|
|||
|
| 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.052158 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9851
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198026
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028032
|
|||
|
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= 0.260237
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.160205 4.359403
|
|||
|
2 0.260235 7.081360
|
|||
|
|
|||
|
Converged root to diff. 0.000002 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -7.661508976997289
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.3594 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4724 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0089 % / 1.5187 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.0288
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 12 | | 0.692137 |
|
|||
|
| 3 1 | 2 2 | 13 | | -0.624352 |
|
|||
|
| 3 1 | 3 2 | 14 | | 0.254862 |
|
|||
|
| 3 1 | 4 2 | 15 | | -0.205132 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.032592 |
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.040284 |
|
|||
|
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.034131 |
|
|||
|
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.045541 |
|
|||
|
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.039482 |
|
|||
|
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025380 |
|
|||
|
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.031452 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027135 |
|
|||
|
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.034188 |
|
|||
|
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.031157 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9939
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198467
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024719
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.0814 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9462 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0072 % / 2.0466 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.9059
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 12 | | 0.696985 |
|
|||
|
| 3 1 | 2 2 | 13 | | 0.629185 |
|
|||
|
| 3 1 | 4 2 | 15 | | 0.240713 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.038554 |
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.047106 |
|
|||
|
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.040449 |
|
|||
|
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.055983 |
|
|||
|
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.046826 |
|
|||
|
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.030562 |
|
|||
|
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.037480 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.030091 |
|
|||
|
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.039250 |
|
|||
|
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.033323 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9778
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197936
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028662
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.160205
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.160203 4.359342
|
|||
|
|
|||
|
Converged root to diff. 0.000002 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -7.761541315654630
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.3593 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4724 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0089 % / 1.5187 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.0288
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 12 | | 0.692137 |
|
|||
|
| 3 1 | 2 2 | 13 | | -0.624352 |
|
|||
|
| 3 1 | 3 2 | 14 | | 0.254862 |
|
|||
|
| 3 1 | 4 2 | 15 | | -0.205132 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.032592 |
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.040284 |
|
|||
|
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.034131 |
|
|||
|
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.045541 |
|
|||
|
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.039482 |
|
|||
|
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025380 |
|
|||
|
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.031452 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027135 |
|
|||
|
| 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.034188 |
|
|||
|
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.031157 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9939
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198467
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024719
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 844
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.713453
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3412742424 9.2865445303
|
|||
|
2 0.5759608192 15.6726911418
|
|||
|
3 0.7058356392 19.2067647679
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -7.580469931750001
|
|||
|
@@ 4 2 -7.345783354902858
|
|||
|
@@ 4 3 -7.215908534907026
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.2865 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.9740 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.0260 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1748
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 5 | | 0.949530 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.100297 |
|
|||
|
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | -0.120235 |
|
|||
|
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.105693 |
|
|||
|
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | 0.134458 |
|
|||
|
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | -0.116745 |
|
|||
|
| 4 1 1 1 | 1 5 1 2 | 1 27 | 693 | -0.063599 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9864
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190761
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060087
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.6727 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 2.6317 %
|
|||
|
|
|||
|
Double Excitation Contribution : 97.3683 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1644
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 5 | | -0.057453 |
|
|||
|
| 4 1 | 2 2 | 6 | | -0.053131 |
|
|||
|
| 4 1 | 3 2 | 7 | | -0.141884 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.286998 |
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.360354 |
|
|||
|
| 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.206497 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.360354 |
|
|||
|
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.401817 |
|
|||
|
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | 0.237914 |
|
|||
|
| 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.206497 |
|
|||
|
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | 0.237914 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.8534
|
|||
|
|
|||
|
Printed all single excitations greater than 0.032445
|
|||
|
|
|||
|
Printed all double excitations greater than 0.197351
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.2068 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 6.6500 %
|
|||
|
|
|||
|
Double Excitation Contribution : 93.3500 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2669
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 2 2 | 6 | | 0.124084 |
|
|||
|
| 4 1 | 3 2 | 7 | | 0.222223 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.468130 |
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.239726 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.239660 |
|
|||
|
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.424970 |
|
|||
|
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.203790 |
|
|||
|
| 3 2 1 1 | 4 2 2 2 | 15 13 | 279 | 0.226164 |
|
|||
|
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.203785 |
|
|||
|
| 3 2 1 1 | 2 4 2 2 | 13 15 | 321 | 0.226167 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.8745
|
|||
|
|
|||
|
Printed all single excitations greater than 0.051575
|
|||
|
|
|||
|
Printed all double excitations greater than 0.193236
|
|||
|
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= 0.705836
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.341275 9.286555
|
|||
|
2 0.575975 15.673080
|
|||
|
3 0.705850 19.207143
|
|||
|
|
|||
|
Converged root to diff. -0.000014 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -7.215894639988877
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.2866 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.9740 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.0260 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1748
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 5 | | 0.949530 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.100297 |
|
|||
|
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | -0.120235 |
|
|||
|
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.105694 |
|
|||
|
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | 0.134459 |
|
|||
|
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | -0.116746 |
|
|||
|
| 4 1 1 1 | 1 5 1 2 | 1 27 | 693 | -0.063599 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9864
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190761
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060087
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.6731 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 2.6317 %
|
|||
|
|
|||
|
Double Excitation Contribution : 97.3683 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1644
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 5 | | -0.057451 |
|
|||
|
| 4 1 | 2 2 | 6 | | -0.053132 |
|
|||
|
| 4 1 | 3 2 | 7 | | -0.141888 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.286992 |
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.360350 |
|
|||
|
| 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.206495 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.360350 |
|
|||
|
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.401823 |
|
|||
|
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | 0.237917 |
|
|||
|
| 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.206495 |
|
|||
|
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | 0.237917 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.8534
|
|||
|
|
|||
|
Printed all single excitations greater than 0.032445
|
|||
|
|
|||
|
Printed all double excitations greater than 0.197351
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.2071 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 6.6499 %
|
|||
|
|
|||
|
Double Excitation Contribution : 93.3501 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2669
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 2 2 | 6 | | 0.124083 |
|
|||
|
| 4 1 | 3 2 | 7 | | 0.222221 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.468134 |
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.239731 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.239665 |
|
|||
|
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.424964 |
|
|||
|
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.203787 |
|
|||
|
| 3 2 1 1 | 4 2 2 2 | 15 13 | 279 | 0.226161 |
|
|||
|
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.203782 |
|
|||
|
| 3 2 1 1 | 2 4 2 2 | 13 15 | 321 | 0.226164 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.8745
|
|||
|
|
|||
|
Printed all single excitations greater than 0.051575
|
|||
|
|
|||
|
Printed all double excitations greater than 0.193236
|
|||
|
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= 0.575975
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.341281 9.286741
|
|||
|
2 0.576210 15.679480
|
|||
|
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= 0.576210
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.341281 9.286740
|
|||
|
2 0.576210 15.679469
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -7.345534269614605
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.2867 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.9787 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.0213 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1757
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 5 | | 0.949556 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.100258 |
|
|||
|
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | -0.120192 |
|
|||
|
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.105668 |
|
|||
|
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | 0.134429 |
|
|||
|
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | -0.116737 |
|
|||
|
| 4 1 1 1 | 1 5 1 2 | 1 27 | 693 | -0.063603 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9864
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190765
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060071
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.6795 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 2.6362 %
|
|||
|
|
|||
|
Double Excitation Contribution : 97.3638 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1645
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 5 | | -0.057431 |
|
|||
|
| 4 1 | 2 2 | 6 | | -0.053199 |
|
|||
|
| 4 1 | 3 2 | 7 | | -0.142027 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.286907 |
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.360275 |
|
|||
|
| 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.206559 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.360275 |
|
|||
|
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.401772 |
|
|||
|
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | 0.237971 |
|
|||
|
| 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.206559 |
|
|||
|
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | 0.237971 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.8534
|
|||
|
|
|||
|
Printed all single excitations greater than 0.032473
|
|||
|
|
|||
|
Printed all double excitations greater than 0.197346
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.341281
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.341293 9.287046
|
|||
|
|
|||
|
Converged root to diff. -0.000011 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -7.580451490911151
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.2870 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.9868 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.0132 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1772
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 5 | | 0.949599 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.100177 |
|
|||
|
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | -0.120116 |
|
|||
|
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.105611 |
|
|||
|
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | 0.134377 |
|
|||
|
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | -0.116711 |
|
|||
|
| 4 1 1 1 | 1 5 1 2 | 1 27 | 693 | -0.063600 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9864
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190774
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060044
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1680
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.699238
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3412898126 9.2869682175
|
|||
|
2 0.5669488697 15.4274635218
|
|||
|
3 0.6909514494 18.8017453598
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -7.580454361531363
|
|||
|
@@ 4 2 -7.354795304390385
|
|||
|
@@ 4 3 -7.230792724738082
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.2870 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8804 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0072 % / 2.1125 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.7954
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 5 | | 0.984436 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.051121 |
|
|||
|
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.061454 |
|
|||
|
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.053232 |
|
|||
|
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | -0.068977 |
|
|||
|
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | 0.060455 |
|
|||
|
| 4 1 1 1 | 1 5 1 2 | 1 27 | (-) 693 | 0.032435 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9939
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197869
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029118
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.4275 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0163 % / 99.9837 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | -0.287938 |
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.365767 |
|
|||
|
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.213838 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.365767 |
|
|||
|
| 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.420218 |
|
|||
|
| 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | 0.252094 |
|
|||
|
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.213838 |
|
|||
|
| 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | 0.252094 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.8635
|
|||
|
|
|||
|
|
|||
|
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 : 18.8017 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.7601 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0089 % / 99.2310 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0875
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 2 2 | 6 | | 0.067795 |
|
|||
|
| 4 1 | 3 2 | 7 | | 0.052243 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.507068 |
|
|||
|
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | 0.269938 |
|
|||
|
| 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | -0.344708 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.507068 |
|
|||
|
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.269938 |
|
|||
|
| 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.344708 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9513
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.017437
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199238
|
|||
|
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= 0.690951
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.341289 9.286959
|
|||
|
2 0.566965 15.427898
|
|||
|
3 0.690968 18.802185
|
|||
|
|
|||
|
Converged root to diff. -0.000016 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -7.230776566950420
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.2870 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8804 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0072 % / 2.1125 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.7954
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 5 | | 0.984436 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.051121 |
|
|||
|
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.061454 |
|
|||
|
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.053232 |
|
|||
|
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | -0.068977 |
|
|||
|
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | 0.060455 |
|
|||
|
| 4 1 1 1 | 1 5 1 2 | 1 27 | (-) 693 | 0.032435 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9939
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197869
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029118
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.4279 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0163 % / 99.9837 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | -0.287938 |
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.365767 |
|
|||
|
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.213838 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.365767 |
|
|||
|
| 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.420218 |
|
|||
|
| 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | 0.252094 |
|
|||
|
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.213838 |
|
|||
|
| 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | 0.252094 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.8635
|
|||
|
|
|||
|
|
|||
|
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 : 18.8022 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.7601 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0089 % / 99.2310 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0875
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 2 2 | 6 | | 0.067795 |
|
|||
|
| 4 1 | 3 2 | 7 | | 0.052243 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.507068 |
|
|||
|
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | 0.269938 |
|
|||
|
| 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | -0.344708 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.507068 |
|
|||
|
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.269938 |
|
|||
|
| 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.344708 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9513
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.017437
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199238
|
|||
|
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= 0.566965
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.341284 9.286822
|
|||
|
2 0.567195 15.434174
|
|||
|
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= 0.567195
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.341284 9.286822
|
|||
|
2 0.567195 15.434163
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -7.354549115681658
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.2868 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8804 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0072 % / 2.1125 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.7954
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 5 | | 0.984436 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.051121 |
|
|||
|
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.061454 |
|
|||
|
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.053232 |
|
|||
|
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | -0.068977 |
|
|||
|
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | 0.060455 |
|
|||
|
| 4 1 1 1 | 1 5 1 2 | 1 27 | (-) 693 | 0.032435 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9939
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197869
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029118
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.4342 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0163 % / 99.9837 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | -0.287891 |
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.365713 |
|
|||
|
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.213914 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.365713 |
|
|||
|
| 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.420140 |
|
|||
|
| 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | 0.252140 |
|
|||
|
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.213914 |
|
|||
|
| 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | 0.252140 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.8635
|
|||
|
|
|||
|
|
|||
|
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= 0.341284
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.341296 9.287130
|
|||
|
|
|||
|
Converged root to diff. -0.000011 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -7.580448406757700
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.2871 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8831 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0071 % / 2.1098 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.7999
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 5 | | 0.984451 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.051057 |
|
|||
|
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.061391 |
|
|||
|
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.053187 |
|
|||
|
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | -0.068937 |
|
|||
|
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | 0.060442 |
|
|||
|
| 4 1 1 1 | 1 5 1 2 | 1 27 | (-) 693 | 0.032438 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9939
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197872
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029099
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -7.8626400975
|
|||
|
Total MP2 energy: -7.9103652327
|
|||
|
Total CC2 energy: -7.9104844415
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.1480393 | 4.02835 | 32490.871 | 96.55 |
|
|||
|
| ^1A1 | 2 | 0.2478302 | 6.74380 | 54392.452 | 96.06 |
|
|||
|
| ^1A1 | 3 | 0.2685654 | 7.30804 | 58943.301 | 95.90 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.1293602 | 3.52007 | 28391.280 | 99.50 |
|
|||
|
| ^3A1 | 2 | 0.2241856 | 6.10040 | 49203.056 | 99.27 |
|
|||
|
| ^3A1 | 3 | 0.2681379 | 7.29640 | 58849.474 | 98.96 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.1883515 | 5.12530 | 41338.367 | 95.69 |
|
|||
|
| ^1B1 | 2 | 0.2749720 | 7.48237 | 60349.387 | 95.68 |
|
|||
|
| ^1B1 | 3 | 0.3544438 | 9.64491 | 77791.423 | 96.07 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.1644228 | 4.47417 | 36086.633 | 99.47 |
|
|||
|
| ^3B1 | 2 | 0.2646823 | 7.20237 | 58091.050 | 98.96 |
|
|||
|
| ^3B1 | 3 | 0.3371970 | 9.17560 | 74006.187 | 99.23 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.1883515 | 5.12530 | 41338.367 | 95.69 |
|
|||
|
| ^1B2 | 2 | 0.2749720 | 7.48237 | 60349.387 | 95.68 |
|
|||
|
| ^1B2 | 3 | 0.3544438 | 9.64491 | 77791.423 | 96.07 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.1644228 | 4.47417 | 36086.633 | 99.47 |
|
|||
|
| ^3B2 | 2 | 0.2646823 | 7.20237 | 58091.050 | 98.96 |
|
|||
|
| ^3B2 | 3 | 0.3371970 | 9.17560 | 74006.187 | 99.23 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.3490046 | 9.49690 | 76597.650 | 95.58 |
|
|||
|
| ^1A2 | 2 | 0.7159618 | 19.48231 | 157135.450 | 0.05 |
|
|||
|
| ^1A2 | 3 | 0.7820178 | 21.27979 | 171633.077 | 86.94 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.3494874 | 9.51003 | 76703.610 | 99.20 |
|
|||
|
| ^3A2 | 2 | 0.7157786 | 19.47733 | 157095.249 | 0.00 |
|
|||
|
| ^3A2 | 3 | 0.7806994 | 21.24391 | 171343.705 | 99.06 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -7.7624451382
|
|||
|
2 ^1A1 -7.6626541936
|
|||
|
3 ^1A1 -7.6419189964
|
|||
|
1 ^3A1 -7.7811242490
|
|||
|
2 ^3A1 -7.6862988220
|
|||
|
3 ^3A1 -7.6423465062
|
|||
|
1 ^1B1 -7.7221329815
|
|||
|
2 ^1B1 -7.6355123994
|
|||
|
3 ^1B1 -7.5560406359
|
|||
|
1 ^3B1 -7.7460616441
|
|||
|
2 ^3B1 -7.6458021417
|
|||
|
3 ^3B1 -7.5732874413
|
|||
|
1 ^1B2 -7.7221329815
|
|||
|
2 ^1B2 -7.6355123994
|
|||
|
3 ^1B2 -7.5560406359
|
|||
|
1 ^3B2 -7.7460616441
|
|||
|
2 ^3B2 -7.6458021417
|
|||
|
3 ^3B2 -7.5732874413
|
|||
|
1 ^1A2 -7.5614798665
|
|||
|
2 ^1A2 -7.1945226440
|
|||
|
3 ^1A2 -7.1284665940
|
|||
|
1 ^3A2 -7.5609970758
|
|||
|
2 ^3A2 -7.1947058124
|
|||
|
3 ^3A2 -7.1297850712
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -7.8626400975
|
|||
|
Total RSTAR energy: -7.9104844415
|
|||
|
Total CCSD energy: -7.9215741611
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.1404982 | 3.82315 | 30835.790 | 92.00 |
|
|||
|
| ^1A1 | 2 | 0.2405025 | 6.54441 | 52784.194 | 91.77 |
|
|||
|
| ^1A1 | 3 | 0.2638308 | 7.17920 | 57904.165 | 92.39 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.1273080 | 3.46423 | 27940.878 | 98.84 |
|
|||
|
| ^3A1 | 2 | 0.2208601 | 6.00991 | 48473.178 | 98.41 |
|
|||
|
| ^3A1 | 3 | 0.2630076 | 7.15680 | 57723.499 | 97.92 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.1805058 | 4.91181 | 39616.440 | 91.18 |
|
|||
|
| ^1B1 | 2 | 0.2694048 | 7.33088 | 59127.523 | 91.81 |
|
|||
|
| ^1B1 | 3 | 0.3453703 | 9.39800 | 75800.027 | 91.26 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.1602969 | 4.36190 | 35181.095 | 98.51 |
|
|||
|
| ^3B1 | 2 | 0.2603667 | 7.08494 | 57143.879 | 97.99 |
|
|||
|
| ^3B1 | 3 | 0.3308055 | 9.00168 | 72603.413 | 98.08 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.1805058 | 4.91181 | 39616.440 | 91.18 |
|
|||
|
| ^1B2 | 2 | 0.2694048 | 7.33088 | 59127.523 | 91.81 |
|
|||
|
| ^1B2 | 3 | 0.3453703 | 9.39800 | 75800.027 | 91.26 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.1602969 | 4.36190 | 35181.095 | 98.51 |
|
|||
|
| ^3B2 | 2 | 0.2603667 | 7.08494 | 57143.879 | 97.99 |
|
|||
|
| ^3B2 | 3 | 0.3308055 | 9.00168 | 72603.413 | 98.08 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.3414760 | 9.29203 | 74945.311 | 91.17 |
|
|||
|
| ^1A2 | 2 | 0.5839718 | 15.89068 | 128167.002 | 2.88 |
|
|||
|
| ^1A2 | 3 | 0.7134535 | 19.41406 | 156584.935 | 8.04 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.3414111 | 9.29027 | 74931.075 | 97.93 |
|
|||
|
| ^3A2 | 2 | 0.5752187 | 15.65250 | 126245.919 | 0.00 |
|
|||
|
| ^3A2 | 3 | 0.6992383 | 19.02724 | 153465.067 | 0.91 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -7.7810759618
|
|||
|
2 ^1A1 -7.6810716768
|
|||
|
3 ^1A1 -7.6577433720
|
|||
|
1 ^3A1 -7.7942661516
|
|||
|
2 ^3A1 -7.7007141099
|
|||
|
3 ^3A1 -7.6585665438
|
|||
|
1 ^1B1 -7.7410683773
|
|||
|
2 ^1B1 -7.6521693412
|
|||
|
3 ^1B1 -7.5762038246
|
|||
|
1 ^3B1 -7.7612772944
|
|||
|
2 ^3B1 -7.6612074883
|
|||
|
3 ^3B1 -7.5907686683
|
|||
|
1 ^1B2 -7.7410683773
|
|||
|
2 ^1B2 -7.6521693412
|
|||
|
3 ^1B2 -7.5762038246
|
|||
|
1 ^3B2 -7.7612772944
|
|||
|
2 ^3B2 -7.6612074883
|
|||
|
3 ^3B2 -7.5907686683
|
|||
|
1 ^1A2 -7.5800981948
|
|||
|
2 ^1A2 -7.3376023249
|
|||
|
3 ^1A2 -7.2081206945
|
|||
|
1 ^3A2 -7.5801630591
|
|||
|
2 ^3A2 -7.3463554228
|
|||
|
3 ^3A2 -7.2223358584
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -7.8626400975
|
|||
|
Total RSTAR energy: -7.9215741611
|
|||
|
Total CC3 energy: -7.9217441741
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.1401518 | 3.81372 | 30759.763 | 91.78 |
|
|||
|
| ^1A1 | 2 | 0.2403041 | 6.53901 | 52740.646 | 91.62 |
|
|||
|
| ^1A1 | 3 | 0.2636701 | 7.17483 | 57868.905 | 92.22 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.1273160 | 3.46444 | 27942.628 | 98.81 |
|
|||
|
| ^3A1 | 2 | 0.2207960 | 6.00816 | 48459.113 | 98.37 |
|
|||
|
| ^3A1 | 3 | 0.2628536 | 7.15261 | 57689.688 | 97.87 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.1802552 | 4.90499 | 39561.449 | 90.99 |
|
|||
|
| ^1B1 | 2 | 0.2692208 | 7.32587 | 59087.144 | 91.64 |
|
|||
|
| ^1B1 | 3 | 0.3452024 | 9.39344 | 75763.177 | 91.10 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.1602029 | 4.35934 | 35160.463 | 98.47 |
|
|||
|
| ^3B1 | 2 | 0.2602352 | 7.08136 | 57115.023 | 97.95 |
|
|||
|
| ^3B1 | 3 | 0.3306980 | 8.99875 | 72579.815 | 98.04 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.1802552 | 4.90499 | 39561.449 | 90.99 |
|
|||
|
| ^1B2 | 2 | 0.2692208 | 7.32587 | 59087.144 | 91.64 |
|
|||
|
| ^1B2 | 3 | 0.3452024 | 9.39344 | 75763.177 | 91.10 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.1602029 | 4.35934 | 35160.463 | 98.47 |
|
|||
|
| ^3B2 | 2 | 0.2602352 | 7.08136 | 57115.023 | 97.95 |
|
|||
|
| ^3B2 | 3 | 0.3306980 | 8.99875 | 72579.815 | 98.04 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.3412927 | 9.28705 | 74905.085 | 90.99 |
|
|||
|
| ^1A2 | 2 | 0.5762099 | 15.67947 | 126463.455 | 2.64 |
|
|||
|
| ^1A2 | 3 | 0.7058495 | 19.20714 | 154916.065 | 6.65 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.3412958 | 9.28713 | 74905.762 | 97.88 |
|
|||
|
| ^3A2 | 2 | 0.5671951 | 15.43416 | 124484.925 | 0.00 |
|
|||
|
| ^3A2 | 3 | 0.6909676 | 18.80219 | 151649.859 | 0.76 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -7.7815923819
|
|||
|
2 ^1A1 -7.6814401093
|
|||
|
3 ^1A1 -7.6580740389
|
|||
|
1 ^3A1 -7.7944281904
|
|||
|
2 ^3A1 -7.7009482073
|
|||
|
3 ^3A1 -7.6588906140
|
|||
|
1 ^1B1 -7.7414889490
|
|||
|
2 ^1B1 -7.6525233337
|
|||
|
3 ^1B1 -7.5765417352
|
|||
|
1 ^3B1 -7.7615413157
|
|||
|
2 ^3B1 -7.6615089770
|
|||
|
3 ^3B1 -7.5910462025
|
|||
|
1 ^1B2 -7.7414889490
|
|||
|
2 ^1B2 -7.6525233337
|
|||
|
3 ^1B2 -7.5765417352
|
|||
|
1 ^3B2 -7.7615413157
|
|||
|
2 ^3B2 -7.6615089770
|
|||
|
3 ^3B2 -7.5910462025
|
|||
|
1 ^1A2 -7.5804514909
|
|||
|
2 ^1A2 -7.3455342696
|
|||
|
3 ^1A2 -7.2158946400
|
|||
|
1 ^3A2 -7.5804484068
|
|||
|
2 ^3A2 -7.3545491157
|
|||
|
3 ^3A2 -7.2307765670
|
|||
|
|
|||
|
1 a.u. = 27.21138 eV.
|
|||
|
1 a.u. = 219474.62934 cm-1.
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* END OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
CPU and wall time for CC : 642.947 112.769
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 17:24:11 2019
|
|||
|
Host name : nazare020.cluster
|
|||
|
|
|||
|
|
|||
|
.-------------------------------------.
|
|||
|
| End of Coupled Cluster Section (CC) |
|
|||
|
`-------------------------------------'
|
|||
|
|
|||
|
Total CPU time used in DALTON: 10 minutes 44 seconds
|
|||
|
Total wall time used in DALTON: 1 minute 53 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 17:24:11 2019
|
|||
|
Host name : nazare020.cluster
|