8489 lines
359 KiB
Plaintext
8489 lines
359 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 17:25:06 2019
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Host name : nazare076.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-FC
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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Compilation information
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-----------------------
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Who compiled | blondel-a
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Host | jaws.cluster
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System | Linux-3.10.0-862.9.1.el7.x86_64
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CMake generator | Unix Makefiles
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Processor | x86_64
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64-bit integers | ON
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MPI | OFF
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Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/ifort
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Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
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| ibraries_2018.3.222/linux/bin/intel64/icc
|
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C compiler version | icc (ICC) 18.0.3 20180410
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C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
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| ibraries_2018.3.222/linux/bin/intel64/icpc
|
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C++ compiler version | icpc (ICC) 18.0.3 20180410
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Static linking | ON
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Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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Git branch | master
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Configuration time | 2018-07-26 15:11:23.544354
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Content of the .dal input file
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----------------------------------
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**DALTON INPUT
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.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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.DEROVL
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.DERHAM
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**WAVE FUNCTIONS
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.CC
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*CC INP
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.CC2
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.CCSD
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.CC3
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.FREEZE
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1 0
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*CCEXCI
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.NCCEXCI
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3 3 3 3
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3 3 3 3
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**END OF DALTON INPUT
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Content of the .mol file
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----------------------------
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BASIS
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cc-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 1.300
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*******************************************************************
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*********** Output from DALTON general input processing ***********
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*******************************************************************
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--------------------------------------------------------------------------------
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Overall default print level: 0
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Print level for DALTON.STAT: 1
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HERMIT 1- and 2-electron integral sections will be executed
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"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
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--------------------------------------------------------------------------------
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****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: CO/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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Atomic type no. 1
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--------------------
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Nuclear charge: 3.00000
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Number of symmetry independent centers: 1
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 3 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-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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|
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Symmetry Independent Centres
|
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----------------------------
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3 : 0.00000000 0.00000000 -0.16328518 Isotope 1
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1 : 0.00000000 0.00000000 1.13671482 Isotope 1
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|
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The following elements were found: X Y
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|
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SYMGRP: Point group information
|
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-------------------------------
|
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|
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@ Full point group is: C(oo,v)
|
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@ Represented as: C2v
|
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|
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@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
|
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|
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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
|
|||
|
|
|||
|
| A1 B1 B2 A2
|
|||
|
-----+--------------------
|
|||
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A1 | A1 B1 B2 A2
|
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B1 | B1 A1 A2 B2
|
|||
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B2 | B2 A2 A1 B1
|
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A2 | A2 B2 B1 A1
|
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|
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|
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Isotopic Masses
|
|||
|
---------------
|
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|
|||
|
Li 7.016005
|
|||
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H 1.007825
|
|||
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|
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Total mass: 8.023830 amu
|
|||
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Natural abundance: 92.486 %
|
|||
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|
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|
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
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|
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|
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Atoms and basis sets
|
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--------------------
|
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|
|||
|
Number of atom types : 2
|
|||
|
Total number of atoms: 2
|
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|
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Basis set used is "cc-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]
|
|||
|
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
|
|||
|
|
|||
|
|
|||
|
Cartesian Coordinates (a.u.)
|
|||
|
----------------------------
|
|||
|
|
|||
|
Total number of coordinates: 6
|
|||
|
Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.1632851768
|
|||
|
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.1367148232
|
|||
|
|
|||
|
|
|||
|
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 : 0.687930 0.000000
|
|||
|
|
|||
|
|
|||
|
Max interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr)
|
|||
|
between atoms 2 and 1, "H " and "Li ".
|
|||
|
|
|||
|
Min HX interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr)
|
|||
|
|
|||
|
@ WARNING: Number of short HX and YX bond lengths: 1 0
|
|||
|
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
|
|||
|
@ WARNING: but "Angstrom" was not specified in .mol file
|
|||
|
|
|||
|
|
|||
|
Bond distances (Angstrom):
|
|||
|
--------------------------
|
|||
|
|
|||
|
atom 1 atom 2 distance
|
|||
|
------ ------ --------
|
|||
|
bond distance: H Li 0.687930
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Principal moments of inertia (u*A**2) and principal axes
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
IA 0.000000 0.000000 0.000000 1.000000
|
|||
|
IB 0.417044 0.000000 1.000000 0.000000
|
|||
|
IC 0.417044 1.000000 0.000000 0.000000
|
|||
|
|
|||
|
|
|||
|
Rotational constants
|
|||
|
--------------------
|
|||
|
|
|||
|
@ The molecule is linear.
|
|||
|
|
|||
|
B = 1211811.11 MHz ( 40.421667 cm-1)
|
|||
|
|
|||
|
|
|||
|
@ Nuclear repulsion energy : 2.307692307692 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 0.64685929 1.64415222 5.48430147
|
|||
|
|
|||
|
|
|||
|
|
|||
|
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 0.33 seconds
|
|||
|
Total CPU time used in HERMIT: 0.35 seconds
|
|||
|
Total wall time used in HERMIT: 0.07 seconds
|
|||
|
|
|||
|
|
|||
|
.----------------------------------.
|
|||
|
| End of Integral Section (HERMIT) |
|
|||
|
`----------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
.--------------------------------------------.
|
|||
|
| Starting in Wave Function Section (SIRIUS) |
|
|||
|
`--------------------------------------------'
|
|||
|
|
|||
|
NCCEXCI for singlet: 3 3 3 3
|
|||
|
NCCEXCI for triplet: 3 3 3 3
|
|||
|
|
|||
|
*** Output from Huckel module :
|
|||
|
|
|||
|
Using EWMO model: T
|
|||
|
Using EHT model: F
|
|||
|
Number of Huckel orbitals each symmetry: 4 1 1 0
|
|||
|
|
|||
|
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
|
|||
|
which normally is better than Extended Huckel Theory.
|
|||
|
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
|
|||
|
|
|||
|
Huckel EWMO eigenvalues for symmetry : 1
|
|||
|
-2.584574 -0.495387 -0.153253 -0.070786
|
|||
|
|
|||
|
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 17:25:06 2019
|
|||
|
Host name : nazare076.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
|
|||
|
|
|||
|
-Implicit frozen core calculation
|
|||
|
-Excitation energies calculated
|
|||
|
|
|||
|
|
|||
|
|
|||
|
***********************************************
|
|||
|
***** DIIS acceleration of SCF iterations *****
|
|||
|
***********************************************
|
|||
|
|
|||
|
C1-DIIS algorithm; max error vectors = 8
|
|||
|
|
|||
|
Automatic occupation of symmetries with 4 electrons.
|
|||
|
|
|||
|
Iter Total energy Error norm Delta(E) SCF occupation
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
|
|||
|
Calculating AOSUPINT
|
|||
|
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
|||
|
Threshold for discarding integrals : 1.00D-12 )
|
|||
|
CPU time used in FORMSUP is 0.10 seconds
|
|||
|
WALL time used in FORMSUP is 0.01 seconds
|
|||
|
@ 1 -7.52973941049 1.32D+00 -7.53D+00 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.825661
|
|||
|
@ MULPOP Li 0.42; H -0.42;
|
|||
|
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 2 -7.59498908905 2.50D-01 -6.52D-02 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.873334
|
|||
|
@ MULPOP Li -0.25; H 0.25;
|
|||
|
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 3 -7.60319697424 7.31D-02 -8.21D-03 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.878317
|
|||
|
@ MULPOP Li -0.38; H 0.38;
|
|||
|
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 4 -7.60532902335 3.11D-02 -2.13D-03 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.879802
|
|||
|
@ MULPOP Li -0.35; H 0.35;
|
|||
|
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 5 -7.60599925307 7.52D-03 -6.70D-04 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.880375
|
|||
|
@ MULPOP Li -0.33; H 0.33;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 6 -7.60605148054 1.35D-03 -5.22D-05 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.880437
|
|||
|
@ MULPOP Li -0.33; H 0.33;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 7 -7.60605302611 1.41D-04 -1.55D-06 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.880461
|
|||
|
@ MULPOP Li -0.33; H 0.33;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 8 -7.60605303337 1.92D-05 -7.26D-09 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.880460
|
|||
|
@ MULPOP Li -0.33; H 0.33;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 9 -7.60605303346 1.88D-06 -8.67D-11 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.880461
|
|||
|
@ MULPOP Li -0.33; H 0.33;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 10 -7.60605303346 4.77D-07 -1.33D-12 2 0 0 0
|
|||
|
|
|||
|
@ *** DIIS converged in 10 iterations !
|
|||
|
@ Converged SCF energy, gradient: -7.606053033457 4.77D-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 -2.55746674 -0.29888142 0.00426303 0.06234851 0.10435986
|
|||
|
0.21181329 0.23538243 0.23747591 0.37413872 0.56919703
|
|||
|
0.64938799 0.73077263 0.74779232 0.78575691 1.07888953
|
|||
|
1.28998486 1.88496803 2.10312932 2.36431554 3.67813279
|
|||
|
4.62734683 4.85742536
|
|||
|
|
|||
|
2 B1 0.03664844 0.12457883 0.23472027 0.36636810 0.70572697
|
|||
|
0.75032505 0.76650344 0.92608788 1.77855311 3.68954980
|
|||
|
4.63174399
|
|||
|
|
|||
|
3 B2 0.03664844 0.12457883 0.23472027 0.36636810 0.70572697
|
|||
|
0.75032505 0.76650344 0.92608788 1.77855311 3.68954980
|
|||
|
4.63174399
|
|||
|
|
|||
|
4 A2 0.23538243 0.73077263 0.78575691 3.67813279
|
|||
|
|
|||
|
E(LUMO) : 0.00426303 au (symmetry 1)
|
|||
|
- E(HOMO) : -0.29888142 au (symmetry 1)
|
|||
|
------------------------------------------
|
|||
|
gap : 0.30314445 au
|
|||
|
|
|||
|
--- Writing SIRIFC interface file
|
|||
|
|
|||
|
CPU and wall time for SCF : 0.201 0.025
|
|||
|
|
|||
|
|
|||
|
.-----------------------------------.
|
|||
|
| --- Final results from SIRIUS --- |
|
|||
|
`-----------------------------------'
|
|||
|
|
|||
|
|
|||
|
@ Spin multiplicity: 1
|
|||
|
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
|||
|
@ Total charge of molecule: 0
|
|||
|
|
|||
|
@ Final HF energy: -7.606053033457
|
|||
|
@ Nuclear repulsion: 2.307692307692
|
|||
|
@ Electronic energy: -9.913745341150
|
|||
|
|
|||
|
@ Final gradient norm: 0.000000477422
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 17:25:06 2019
|
|||
|
Host name : nazare076.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 1.0213 0.0694 -0.0698 0.0289 0.2212 0.0161 -0.0000
|
|||
|
2 Li :s 0.1863 1.9282 -0.2087 0.2391 1.8660 0.0877 -0.0000
|
|||
|
3 Li :s -0.0600 -0.4422 0.3567 3.7318 -0.1550 1.8014 -0.0000
|
|||
|
4 Li :s -0.0944 -0.9063 1.3042 -1.0308 -3.5428 0.4169 0.0000
|
|||
|
5 Li :pz 0.0150 1.5844 -0.2381 0.8319 -2.0205 0.1266 0.0000
|
|||
|
6 Li :pz -0.0048 -0.6753 0.1078 1.3730 0.4203 -0.1994 -0.0000
|
|||
|
7 Li :pz -0.0061 -0.6162 -0.4379 -1.8107 1.1477 0.2665 -0.0000
|
|||
|
8 Li :dxx -0.0035 -0.0236 0.0080 0.0973 0.1112 0.3117 0.1252
|
|||
|
9 Li :dyy -0.0035 -0.0236 0.0080 0.0973 0.1112 0.3117 -0.1252
|
|||
|
10 Li :dzz -0.0020 0.0154 0.0069 0.0773 0.0242 0.0479 -0.0000
|
|||
|
11 Li :dxx -0.0048 -0.0365 -0.1211 -0.1730 0.3920 -0.4879 -0.5840
|
|||
|
12 Li :dyy -0.0048 -0.0365 -0.1211 -0.1730 0.3920 -0.4879 0.5840
|
|||
|
13 Li :dzz -0.0039 -0.0265 -0.0399 0.2202 0.5729 0.7163 -0.0000
|
|||
|
14 Li :fxxz 0.0010 -0.0090 0.0050 0.0685 0.0571 0.1935 0.0257
|
|||
|
15 Li :fyyz 0.0010 -0.0090 0.0050 0.0685 0.0571 0.1935 -0.0257
|
|||
|
16 Li :fzzz 0.0004 -0.0022 0.0060 0.0918 0.0594 0.1709 -0.0000
|
|||
|
17 H :s 0.2151 0.9519 -0.1702 0.0668 -0.1054 0.3374 0.0000
|
|||
|
18 H :s -0.1073 -0.2460 -0.0253 0.5620 0.8271 0.6518 -0.0000
|
|||
|
19 H :s -0.1028 -0.3844 -0.4005 -4.2864 -0.4676 -4.0277 0.0000
|
|||
|
20 H :pz -0.0164 -0.0107 0.0076 0.0030 -0.0105 -0.0042 0.0000
|
|||
|
21 H :pz 0.0059 -0.0255 0.0293 -0.1063 -0.2079 -0.1673 0.0000
|
|||
|
22 H :dxx -0.0023 0.0050 0.0019 -0.0121 -0.0118 0.0108 -0.0061
|
|||
|
23 H :dyy -0.0023 0.0050 0.0019 -0.0121 -0.0118 0.0108 0.0061
|
|||
|
24 H :dzz 0.0023 0.0106 -0.0051 -0.0102 0.0096 0.0178 0.0000
|
|||
|
|
|||
|
Orbital 8 9 10 11 12
|
|||
|
1 Li :s -0.0733 -0.4839 0.1310 -0.1500 0.0000
|
|||
|
2 Li :s -0.5827 -1.5100 0.3628 -0.9153 0.0000
|
|||
|
3 Li :s 13.2366 2.3382 -22.8773 5.1994 -0.0000
|
|||
|
4 Li :s -0.3195 3.1493 0.0174 0.2215 -0.0000
|
|||
|
5 Li :pz -0.0814 2.9186 -4.7300 4.2805 0.0000
|
|||
|
6 Li :pz 4.6998 -1.3425 -2.3378 -0.6792 -0.0000
|
|||
|
7 Li :pz -1.1205 -1.2302 2.4744 -2.0228 -0.0000
|
|||
|
8 Li :dxx 0.3523 -0.2761 -0.8943 -0.6592 0.6291
|
|||
|
9 Li :dyy 0.3523 -0.2761 -0.8943 -0.6592 -0.6291
|
|||
|
10 Li :dzz 0.2376 0.0323 -0.4450 0.3518 -0.0000
|
|||
|
11 Li :dxx -0.6859 -0.9619 1.2714 0.0144 -0.4034
|
|||
|
12 Li :dyy -0.6859 -0.9619 1.2714 0.0144 0.4034
|
|||
|
13 Li :dzz 0.7163 -1.2439 -0.7451 -0.4690 -0.0000
|
|||
|
14 Li :fxxz 0.2666 -0.1873 -0.7300 -0.1707 -0.2546
|
|||
|
15 Li :fyyz 0.2666 -0.1873 -0.7300 -0.1707 0.2546
|
|||
|
16 Li :fzzz 0.3120 -0.1901 -0.7447 -0.2286 -0.0000
|
|||
|
17 H :s -0.9042 0.4159 0.5292 0.0971 0.0000
|
|||
|
18 H :s 2.0881 -2.1970 -4.0568 -0.2214 -0.0000
|
|||
|
19 H :s -14.5854 1.8044 27.9951 -3.0407 0.0000
|
|||
|
20 H :pz 0.0319 0.0292 -0.0387 0.0092 -0.0000
|
|||
|
21 H :pz -0.2621 0.5032 0.5842 0.3294 0.0000
|
|||
|
22 H :dxx -0.0391 0.0354 0.0580 -0.0505 0.0006
|
|||
|
23 H :dyy -0.0391 0.0354 0.0580 -0.0505 -0.0006
|
|||
|
24 H :dzz -0.0469 -0.0184 0.0721 -0.0773 0.0000
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 2 (B1 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 Li :px 0.4366 -0.5675 0.5691 -3.4016 2.9034 1.9965 -0.0000
|
|||
|
2 Li :px -0.5226 -1.4419 -0.4284 3.9489 -1.5437 -0.9998 0.0000
|
|||
|
3 Li :px 0.9723 1.3471 -0.1665 0.5376 -1.1070 -0.7782 0.0000
|
|||
|
4 Li :dxz 0.0319 -0.0474 0.4491 0.1313 1.7978 0.2092 -0.0000
|
|||
|
5 Li :dxz -0.0984 0.2019 -1.2143 0.0221 -0.9906 0.0422 0.0000
|
|||
|
6 Li :fxxx 0.0145 0.0609 -0.0382 -0.1947 -0.0785 -0.2132 -0.2041
|
|||
|
7 Li :fxyy 0.0145 0.0609 -0.0382 -0.1947 -0.0785 -0.2132 0.6124
|
|||
|
8 Li :fxzz 0.0193 0.0479 0.0696 -0.1872 0.0504 0.6532 0.0000
|
|||
|
9 H :px 0.0040 -0.0075 0.0106 -0.0089 0.0622 0.0379 -0.0000
|
|||
|
10 H :px -0.0117 0.0278 -0.2722 -0.0845 -0.5686 -0.4731 0.0000
|
|||
|
11 H :dxz -0.0002 -0.0014 0.0144 0.0066 0.0196 -0.0008 0.0000
|
|||
|
|
|||
|
Orbital 8 9 10
|
|||
|
1 Li :px -5.3468 13.5867 3.4835
|
|||
|
2 Li :px 1.2689 -7.1559 -1.3757
|
|||
|
3 Li :px 2.4888 -5.1968 -1.4627
|
|||
|
4 Li :dxz 0.1770 2.0286 0.0060
|
|||
|
5 Li :dxz -0.0632 -0.5943 -0.0577
|
|||
|
6 Li :fxxx 0.4233 -0.3095 -0.1558
|
|||
|
7 Li :fxyy 0.4233 -0.3095 -0.1558
|
|||
|
8 Li :fxzz 0.4720 0.1823 -0.2649
|
|||
|
9 H :px 0.0114 0.0850 -0.5912
|
|||
|
10 H :px -0.1188 -3.2652 0.1668
|
|||
|
11 H :dxz -0.0228 0.1130 1.0265
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 3 (B2 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 Li :py 0.4366 -0.5675 0.5691 -3.4016 2.9034 1.9965 -0.0000
|
|||
|
2 Li :py -0.5226 -1.4419 -0.4284 3.9489 -1.5437 -0.9998 -0.0000
|
|||
|
3 Li :py 0.9723 1.3471 -0.1665 0.5376 -1.1070 -0.7782 0.0000
|
|||
|
4 Li :dyz 0.0319 -0.0474 0.4491 0.1313 1.7978 0.2092 -0.0000
|
|||
|
5 Li :dyz -0.0984 0.2019 -1.2143 0.0221 -0.9906 0.0422 0.0000
|
|||
|
6 Li :fxxy 0.0145 0.0609 -0.0382 -0.1947 -0.0785 -0.2132 0.6124
|
|||
|
7 Li :fyyy 0.0145 0.0609 -0.0382 -0.1947 -0.0785 -0.2132 -0.2041
|
|||
|
8 Li :fyzz 0.0193 0.0479 0.0696 -0.1872 0.0504 0.6532 0.0000
|
|||
|
9 H :py 0.0040 -0.0075 0.0106 -0.0089 0.0622 0.0379 -0.0000
|
|||
|
10 H :py -0.0117 0.0278 -0.2722 -0.0845 -0.5686 -0.4731 -0.0000
|
|||
|
11 H :dyz -0.0002 -0.0014 0.0144 0.0066 0.0196 -0.0008 0.0000
|
|||
|
|
|||
|
Orbital 8 9 10
|
|||
|
1 Li :py -5.3468 13.5867 3.4835
|
|||
|
2 Li :py 1.2689 -7.1559 -1.3757
|
|||
|
3 Li :py 2.4888 -5.1968 -1.4627
|
|||
|
4 Li :dyz 0.1770 2.0286 0.0060
|
|||
|
5 Li :dyz -0.0632 -0.5943 -0.0577
|
|||
|
6 Li :fxxy 0.4233 -0.3095 -0.1558
|
|||
|
7 Li :fyyy 0.4233 -0.3095 -0.1558
|
|||
|
8 Li :fyzz 0.4720 0.1823 -0.2649
|
|||
|
9 H :py 0.0114 0.0850 -0.5912
|
|||
|
10 H :py -0.1188 -3.2652 0.1668
|
|||
|
11 H :dyz -0.0228 0.1130 1.0265
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 4 (A2 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4
|
|||
|
1 Li :dxy -0.2505 -1.2582 -0.7434 -0.3811
|
|||
|
2 Li :dxy 1.1680 0.8068 0.4175 0.1827
|
|||
|
3 Li :fxyz -0.0514 0.5091 -0.8662 -0.2057
|
|||
|
4 H :dxy 0.0123 -0.0012 0.0329 1.0662
|
|||
|
|
|||
|
Total CPU time used in SIRIUS : 0.27 seconds
|
|||
|
Total wall time used in SIRIUS : 0.03 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 17:25:06 2019
|
|||
|
Host name : nazare076.cluster
|
|||
|
|
|||
|
NOTE: 1 informational messages have been issued.
|
|||
|
Check output, result, and error files for "INFO".
|
|||
|
|
|||
|
NOTE: 1 warnings have been issued.
|
|||
|
Check output, result, and error files for "WARNING".
|
|||
|
|
|||
|
|
|||
|
.---------------------------------------.
|
|||
|
| End of Wave Function Section (SIRIUS) |
|
|||
|
`---------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
.------------------------------------------.
|
|||
|
| Starting in Coupled Cluster Section (CC) |
|
|||
|
`------------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* START OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
I am freezing!
|
|||
|
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -2.5575
|
|||
|
In total frozen-core per symmetry-class: 1 0 0 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 22
|
|||
|
Number of t2 amplitudes : 395
|
|||
|
Total number of amplitudes in ccsd : 417
|
|||
|
|
|||
|
Iter. 1: Coupled cluster MP2 energy : -7.6354414781887110
|
|||
|
Iter. 1: Coupled cluster CC2 energy : -7.6354397937369551
|
|||
|
Iter. 2: Coupled cluster CC2 energy : -7.6355049888049562
|
|||
|
Iter. 3: Coupled cluster CC2 energy : -7.6355082973514845
|
|||
|
Iter. 4: Coupled cluster CC2 energy : -7.6355070811978640
|
|||
|
Iter. 5: Coupled cluster CC2 energy : -7.6355078500837195
|
|||
|
Iter. 6: Coupled cluster CC2 energy : -7.6355078392185556
|
|||
|
Iter. 7: Coupled cluster CC2 energy : -7.6355078169811437
|
|||
|
Iter. 8: Coupled cluster CC2 energy : -7.6355078172373085
|
|||
|
|
|||
|
CC2 energy converged to within 0.10D-07 is -7.635507817237
|
|||
|
Final 2-norm of the CC vector function: 2.93072317D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -7.6060530335
|
|||
|
|
|||
|
Total MP2 energy: -7.6354414782
|
|||
|
|
|||
|
Total CC2 energy: -7.6355078172
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 417
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 1
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 2
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 3
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1141689859 3.1066961403
|
|||
|
2 0.2282473122 6.2109253078
|
|||
|
3 0.2405606289 6.5459876988
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -7.521338831333719
|
|||
|
@@ 1 2 -7.407260505013325
|
|||
|
@@ 1 3 -7.394947188336715
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.1067 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8758 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1242 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5685
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | 0.864203 |
|
|||
|
| 1 1 | 2 1 | 2 | | -0.224696 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.377880 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.067433 |
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.084265 |
|
|||
|
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.067135 |
|
|||
|
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.059348 |
|
|||
|
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.036177 |
|
|||
|
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.051051 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9817
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196851
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035351
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.2109 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7683 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2317 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7572
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 1 | 2 | | 0.919115 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.260683 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.057375 |
|
|||
|
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.098783 |
|
|||
|
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.051870 |
|
|||
|
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.060798 |
|
|||
|
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.102727 |
|
|||
|
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.048439 |
|
|||
|
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.053385 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9736
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195723
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041142
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.5460 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.6348 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.3652 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6806
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | -0.436095 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.832394 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.055100 |
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.046912 |
|
|||
|
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.084529 |
|
|||
|
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.049717 |
|
|||
|
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.077640 |
|
|||
|
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.064116 |
|
|||
|
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.072023 |
|
|||
|
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.055312 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9572
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195586
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041786
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 812
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 1
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 2
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 3
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.0919003767 2.5007364606
|
|||
|
2 0.2025352340 5.5112640695
|
|||
|
3 0.2405229938 6.5449635943
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -7.543607440493798
|
|||
|
@@ 1 2 -7.432972583197371
|
|||
|
@@ 1 3 -7.394984823486909
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 2.5007 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.5711 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 0.4289 %
|
|||
|
|
|||
|
||T1||/||T2|| : 15.2374
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | 0.818543 |
|
|||
|
| 1 1 | 2 1 | 2 | | -0.360963 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.311481 |
|
|||
|
| 1 1 | 6 1 | 6 | | 0.205461 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.021949 |
|
|||
|
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.025891 |
|
|||
|
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.026019 |
|
|||
|
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.016876 |
|
|||
|
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.025608 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9707
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199571
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.013097
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.5113 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2255 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 0.7745 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.3185
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | 0.313230 |
|
|||
|
| 1 1 | 2 1 | 2 | | 0.770612 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.369583 |
|
|||
|
| 1 1 | 6 1 | 6 | | -0.345054 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.049278 |
|
|||
|
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.018609 |
|
|||
|
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.022698 |
|
|||
|
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.022750 |
|
|||
|
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.029116 |
|
|||
|
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.018538 |
|
|||
|
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.024363 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9763
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199224
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017602
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.5450 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9418 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.0582 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.6694
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | -0.455347 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.836106 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.040825 |
|
|||
|
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.028021 |
|
|||
|
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.024994 |
|
|||
|
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.031277 |
|
|||
|
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.040866 |
|
|||
|
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.032326 |
|
|||
|
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.035478 |
|
|||
|
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | 0.020704 |
|
|||
|
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.026626 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9569
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198939
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020574
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 297
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 1
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 2
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 3
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1620916401 4.4107378967
|
|||
|
2 0.2496712447 6.7939001656
|
|||
|
3 0.3319707848 9.0333845712
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -7.473416177110749
|
|||
|
@@ 2 2 -7.385836572539894
|
|||
|
@@ 2 3 -7.303537032454741
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.4107 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.6063 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.3937 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6647
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 1 | 1 | | 0.779942 |
|
|||
|
| 2 1 | 2 1 | 2 | | -0.562557 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.076696 |
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.080597 |
|
|||
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.068665 |
|
|||
|
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.070255 |
|
|||
|
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.053241 |
|
|||
|
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.050902 |
|
|||
|
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.044775 |
|
|||
|
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.051179 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9782
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195557
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041922
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.7939 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4463 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5537 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5782
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 1 | 1 | | 0.579600 |
|
|||
|
| 2 1 | 2 1 | 2 | | 0.750017 |
|
|||
|
| 2 1 | 4 1 | 4 | | 0.228340 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.063770 |
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.079740 |
|
|||
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.046308 |
|
|||
|
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.069459 |
|
|||
|
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.061818 |
|
|||
|
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.065213 |
|
|||
|
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.061288 |
|
|||
|
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.062196 |
|
|||
|
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.053568 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9933
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195393
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042679
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.0334 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.8358 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.1642 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7973
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 3 1 | 3 | | 0.967574 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.066116 |
|
|||
|
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.087365 |
|
|||
|
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.065870 |
|
|||
|
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.099570 |
|
|||
|
| 2 1 1 1 | 7 5 1 1 | 7 5 | 51 | 0.052601 |
|
|||
|
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.062703 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9845
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195791
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040813
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 583
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 1
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 2
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 3
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1315577167 3.5798675761
|
|||
|
2 0.2390347534 6.5044665156
|
|||
|
3 0.3154533097 8.5839212097
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -7.503950100492904
|
|||
|
@@ 2 2 -7.396473063788906
|
|||
|
@@ 2 3 -7.320054507569926
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.5799 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.5404 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 0.4596 %
|
|||
|
|
|||
|
||T1||/||T2|| : 14.7175
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 1 | 1 | | 0.657446 |
|
|||
|
| 2 1 | 2 1 | 2 | | -0.654255 |
|
|||
|
| 2 1 | 3 1 | 3 | | -0.254685 |
|
|||
|
| 2 1 | 4 1 | 4 | | -0.242815 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.019841 |
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.025025 |
|
|||
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.019425 |
|
|||
|
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.025125 |
|
|||
|
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.014232 |
|
|||
|
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.018633 |
|
|||
|
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.015810 |
|
|||
|
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.013818 |
|
|||
|
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.016402 |
|
|||
|
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.014803 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9938
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199540
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.013558
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.5045 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8760 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.1240 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.3791
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 1 | 1 | | 0.739166 |
|
|||
|
| 2 1 | 2 1 | 2 | | 0.587014 |
|
|||
|
| 2 1 | 4 1 | 4 | | 0.250104 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037776 |
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.044525 |
|
|||
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.033218 |
|
|||
|
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.043274 |
|
|||
|
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.022508 |
|
|||
|
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.027479 |
|
|||
|
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.023080 |
|
|||
|
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.027007 |
|
|||
|
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.022858 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9813
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198873
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021204
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.5839 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1999 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 0.8001 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.1350
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 2 1 | 2 | | -0.328311 |
|
|||
|
| 2 1 | 3 1 | 3 | | 0.928001 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.019369 |
|
|||
|
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.019610 |
|
|||
|
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.035086 |
|
|||
|
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.036637 |
|
|||
|
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.030186 |
|
|||
|
| 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.032899 |
|
|||
|
| 2 1 1 1 | 7 5 1 1 | 7 5 | (-) 51 | -0.019371 |
|
|||
|
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.027153 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9876
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199198
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017889
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 297
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 1
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 2
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 3
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1620916401 4.4107378967
|
|||
|
2 0.2496712447 6.7939001656
|
|||
|
3 0.3319707848 9.0333845712
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -7.473416177110750
|
|||
|
@@ 3 2 -7.385836572539891
|
|||
|
@@ 3 3 -7.303537032454743
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.4107 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.6063 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.3937 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6647
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 1 | 1 | | 0.779942 |
|
|||
|
| 3 1 | 2 1 | 2 | | -0.562557 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.076696 |
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.080597 |
|
|||
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.068665 |
|
|||
|
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.070255 |
|
|||
|
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.053241 |
|
|||
|
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.050902 |
|
|||
|
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.044775 |
|
|||
|
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.051179 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9782
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195557
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041922
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.7939 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4463 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5537 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5782
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 1 | 1 | | 0.579600 |
|
|||
|
| 3 1 | 2 1 | 2 | | 0.750017 |
|
|||
|
| 3 1 | 4 1 | 4 | | 0.228340 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.063770 |
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.079740 |
|
|||
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.046308 |
|
|||
|
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.069459 |
|
|||
|
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.061818 |
|
|||
|
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.065213 |
|
|||
|
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.061288 |
|
|||
|
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.062196 |
|
|||
|
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.053568 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9933
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195393
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042679
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.0334 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.8358 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.1642 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7973
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 3 1 | 3 | | 0.967574 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.066116 |
|
|||
|
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.087365 |
|
|||
|
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.065870 |
|
|||
|
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.099570 |
|
|||
|
| 3 1 1 1 | 7 5 1 1 | 7 5 | 51 | 0.052601 |
|
|||
|
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.062703 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9845
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195791
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040813
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 583
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 1
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 2
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 3
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1315577167 3.5798675761
|
|||
|
2 0.2390347534 6.5044665156
|
|||
|
3 0.3154533097 8.5839212097
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -7.503950100492903
|
|||
|
@@ 3 2 -7.396473063788902
|
|||
|
@@ 3 3 -7.320054507569927
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.5799 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.5404 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 0.4596 %
|
|||
|
|
|||
|
||T1||/||T2|| : 14.7175
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 1 | 1 | | 0.657446 |
|
|||
|
| 3 1 | 2 1 | 2 | | -0.654255 |
|
|||
|
| 3 1 | 3 1 | 3 | | -0.254685 |
|
|||
|
| 3 1 | 4 1 | 4 | | -0.242815 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.019841 |
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.025025 |
|
|||
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.019425 |
|
|||
|
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.025125 |
|
|||
|
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.014232 |
|
|||
|
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.018633 |
|
|||
|
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.015810 |
|
|||
|
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.013818 |
|
|||
|
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.016402 |
|
|||
|
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.014803 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9938
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199540
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.013558
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.5045 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8760 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.1240 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.3791
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 1 | 1 | | 0.739166 |
|
|||
|
| 3 1 | 2 1 | 2 | | 0.587014 |
|
|||
|
| 3 1 | 4 1 | 4 | | 0.250104 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.037776 |
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.044525 |
|
|||
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.033218 |
|
|||
|
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.043274 |
|
|||
|
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.022508 |
|
|||
|
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.027479 |
|
|||
|
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.023080 |
|
|||
|
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.027007 |
|
|||
|
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.022858 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9813
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198873
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021204
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.5839 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1999 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 0.8001 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.1350
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 2 1 | 2 | | -0.328311 |
|
|||
|
| 3 1 | 3 1 | 3 | | 0.928001 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.019369 |
|
|||
|
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.019610 |
|
|||
|
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.035086 |
|
|||
|
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.036637 |
|
|||
|
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.030186 |
|
|||
|
| 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.032899 |
|
|||
|
| 3 1 1 1 | 7 5 1 1 | 7 5 | (-) 51 | -0.019371 |
|
|||
|
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.027153 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9876
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199198
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017889
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 213
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 1
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 5
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 6
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3251204172 8.8469765874
|
|||
|
2 0.6713228229 18.2676232619
|
|||
|
3 0.7450611368 20.2741448522
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -7.310387400021236
|
|||
|
@@ 4 2 -6.964184994371578
|
|||
|
@@ 4 3 -6.890446680479640
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.8470 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.2392 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.7608 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4727
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 1 | 1 | | 0.972020 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.084971 |
|
|||
|
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.091741 |
|
|||
|
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.084498 |
|
|||
|
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.084067 |
|
|||
|
| 4 1 1 1 | 3 2 1 1 | 3 2 | 128 | 0.049988 |
|
|||
|
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.063551 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9906
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195181
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043639
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.2676 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0764 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9236 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0276
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 1 | 1 | | 0.026937 |
|
|||
|
| 4 1 | 3 1 | 3 | | 0.006042 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.999519 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9999
|
|||
|
|
|||
|
Printed all single excitations greater than 0.005527
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199924
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.2741 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 70.9791 %
|
|||
|
|
|||
|
Double Excitation Contribution : 29.0209 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.5639
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 2 1 | 2 | | 0.695191 |
|
|||
|
| 4 1 | 3 1 | 3 | | 0.467263 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.333073 |
|
|||
|
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.333057 |
|
|||
|
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.137060 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9707
|
|||
|
|
|||
|
Printed all single excitations greater than 0.168498
|
|||
|
|
|||
|
Printed all double excitations greater than 0.107742
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 422
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 1
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.214
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.215
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3255887395 8.8597202843
|
|||
|
2 0.6710597320 18.2604641953
|
|||
|
3 0.7467758970 20.3208058526
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -7.309919077760386
|
|||
|
@@ 4 2 -6.964448085238259
|
|||
|
@@ 4 3 -6.888731920213816
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.8597 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1942 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 0.8058 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.0954
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 1 | 1 | | 0.990665 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.035078 |
|
|||
|
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.040997 |
|
|||
|
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.033583 |
|
|||
|
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.040511 |
|
|||
|
| 4 1 1 1 | 3 2 1 1 | 3 2 | (-) 128 | -0.021202 |
|
|||
|
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.031521 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9943
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199193
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017953
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.2605 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 1.000000 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.001000
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.3208 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.6463 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.3537 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.4410
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 2 1 | 2 | | 0.745743 |
|
|||
|
| 4 1 | 3 1 | 3 | | 0.643071 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.090458 |
|
|||
|
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.090447 |
|
|||
|
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.032266 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9935
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197632
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030683
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 22
|
|||
|
Number of t2 amplitudes : 395
|
|||
|
Total number of amplitudes in ccsd : 417
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -7.6355078172373085
|
|||
|
Iter. 1: Coupled cluster CCSD energy : -7.6417134049657207
|
|||
|
Iter. 2: Coupled cluster CCSD energy : -7.6452686675779171
|
|||
|
Iter. 3: Coupled cluster CCSD energy : -7.6454087506792625
|
|||
|
Iter. 4: Coupled cluster CCSD energy : -7.6455029839863569
|
|||
|
Iter. 5: Coupled cluster CCSD energy : -7.6455129193489935
|
|||
|
Iter. 6: Coupled cluster CCSD energy : -7.6455181475346325
|
|||
|
Iter. 7: Coupled cluster CCSD energy : -7.6455243446897212
|
|||
|
Iter. 8: Coupled cluster CCSD energy : -7.6455251291905277
|
|||
|
Iter. 9: Coupled cluster CCSD energy : -7.6455248622570133
|
|||
|
Iter. 10: Coupled cluster CCSD energy : -7.6455247452078163
|
|||
|
Iter. 11: Coupled cluster CCSD energy : -7.6455246981010578
|
|||
|
Iter. 12: Coupled cluster CCSD energy : -7.6455247310957368
|
|||
|
Iter. 13: Coupled cluster CCSD energy : -7.6455247415304655
|
|||
|
Iter. 14: Coupled cluster CCSD energy : -7.6455247413578560
|
|||
|
|
|||
|
CCSD energy converged to within 0.10D-07 is -7.645524741358
|
|||
|
Final 2-norm of the CC vector function: 1.50931268D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -7.6060530335
|
|||
|
|
|||
|
Total RSTAR energy: -7.6355078172
|
|||
|
|
|||
|
Total CCSD energy: -7.6455247414
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 417
|
|||
|
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 0.1061871372 2.8894989897
|
|||
|
2 0.2193742707 5.9694775666
|
|||
|
3 0.2350594838 6.3962939255
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -7.539337604114985
|
|||
|
@@ 1 2 -7.426150470628331
|
|||
|
@@ 1 3 -7.410465257570818
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 2.8895 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.6442 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.3558 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1126
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | 0.835360 |
|
|||
|
| 1 1 | 2 1 | 2 | | -0.225112 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.361547 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.105604 |
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.139049 |
|
|||
|
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.113668 |
|
|||
|
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.120914 |
|
|||
|
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.103283 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9736
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190415
|
|||
|
|
|||
|
Printed all double excitations greater than 0.061174
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.9695 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.7651 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.2349 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.9615
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 1 | 2 | | 0.870052 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.313668 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.101250 |
|
|||
|
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.128943 |
|
|||
|
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.099845 |
|
|||
|
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.170067 |
|
|||
|
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.107503 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9658
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189489
|
|||
|
|
|||
|
Printed all double excitations greater than 0.063984
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.3963 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.8223 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.1777 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1458
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | -0.430836 |
|
|||
|
| 1 1 | 2 1 | 2 | | -0.220588 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.791547 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.065239 |
|
|||
|
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.097304 |
|
|||
|
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.077008 |
|
|||
|
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.109016 |
|
|||
|
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.094961 |
|
|||
|
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.116140 |
|
|||
|
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.099562 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9617
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190602
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060589
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 812
|
|||
|
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 0.0914743543 2.4891437996
|
|||
|
2 0.1984681687 5.4005935915
|
|||
|
3 0.2343014602 6.3756670542
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -7.554050387080475
|
|||
|
@@ 1 2 -7.447056572673316
|
|||
|
@@ 1 3 -7.411223281167875
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 2.4891 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8406 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.1594 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.2334
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | 0.827403 |
|
|||
|
| 1 1 | 2 1 | 2 | | -0.340034 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.322114 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.034211 |
|
|||
|
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037831 |
|
|||
|
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.047285 |
|
|||
|
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.024964 |
|
|||
|
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.045026 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9547
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198837
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021535
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.4006 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9279 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.0721 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8747
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | 0.256639 |
|
|||
|
| 1 1 | 2 1 | 2 | | 0.789634 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.365595 |
|
|||
|
| 1 1 | 6 1 | 6 | | -0.341464 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.072647 |
|
|||
|
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.042863 |
|
|||
|
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.030723 |
|
|||
|
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.038519 |
|
|||
|
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.042786 |
|
|||
|
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.045963 |
|
|||
|
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.032494 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9768
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197917
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028789
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.3757 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4074 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.5926 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1295
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | -0.456173 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.822545 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.048791 |
|
|||
|
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.055886 |
|
|||
|
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.035572 |
|
|||
|
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.048359 |
|
|||
|
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.035571 |
|
|||
|
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.056529 |
|
|||
|
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.048821 |
|
|||
|
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.061100 |
|
|||
|
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.050520 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9523
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197390
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032203
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 297
|
|||
|
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 0.1526912567 4.1549404510
|
|||
|
2 0.2432170478 6.6182725345
|
|||
|
3 0.3211771794 8.7396756268
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -7.492833484678672
|
|||
|
@@ 2 2 -7.402307693543428
|
|||
|
@@ 2 3 -7.324347562005675
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.1549 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.0764 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.9236 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8556
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 1 | 1 | | 0.744379 |
|
|||
|
| 2 1 | 2 1 | 2 | | -0.551875 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.109330 |
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.111491 |
|
|||
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.096234 |
|
|||
|
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.119067 |
|
|||
|
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.098531 |
|
|||
|
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.087763 |
|
|||
|
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.082673 |
|
|||
|
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.077546 |
|
|||
|
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.079698 |
|
|||
|
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.072578 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9738
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188761
|
|||
|
|
|||
|
Printed all double excitations greater than 0.066102
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.6183 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.9052 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.0948 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.9843
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 1 | 1 | | 0.577416 |
|
|||
|
| 2 1 | 2 1 | 2 | | 0.717009 |
|
|||
|
| 2 1 | 4 1 | 4 | | 0.217846 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.077900 |
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.090024 |
|
|||
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.067119 |
|
|||
|
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.103842 |
|
|||
|
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.076206 |
|
|||
|
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.101014 |
|
|||
|
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.097651 |
|
|||
|
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.092008 |
|
|||
|
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.105167 |
|
|||
|
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.093451 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9891
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189637
|
|||
|
|
|||
|
Printed all double excitations greater than 0.063545
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.7397 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.0810 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.9190 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8563
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 3 1 | 3 | | 0.928098 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.122633 |
|
|||
|
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.141161 |
|
|||
|
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.110775 |
|
|||
|
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.167749 |
|
|||
|
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.123107 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9757
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188765
|
|||
|
|
|||
|
Printed all double excitations greater than 0.066088
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 583
|
|||
|
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 0.1286211748 3.4999602062
|
|||
|
2 0.2336931406 6.3591138361
|
|||
|
3 0.3077760290 8.3750117749
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -7.516903566514607
|
|||
|
@@ 2 2 -7.411831600759642
|
|||
|
@@ 2 3 -7.337748712388449
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.5000 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3191 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.6809 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.6481
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 1 | 1 | | 0.667372 |
|
|||
|
| 2 1 | 2 1 | 2 | | -0.644377 |
|
|||
|
| 2 1 | 3 1 | 3 | | -0.245381 |
|
|||
|
| 2 1 | 4 1 | 4 | | -0.229325 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.039174 |
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.042851 |
|
|||
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035006 |
|
|||
|
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.047312 |
|
|||
|
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.038029 |
|
|||
|
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.031934 |
|
|||
|
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.035286 |
|
|||
|
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.028797 |
|
|||
|
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.037121 |
|
|||
|
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.030568 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9935
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198312
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025930
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.3591 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4584 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.5416 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1923
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 1 | 1 | | 0.714779 |
|
|||
|
| 2 1 | 2 1 | 2 | | 0.604727 |
|
|||
|
| 2 1 | 4 1 | 4 | | 0.253760 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.052358 |
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.055774 |
|
|||
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.046769 |
|
|||
|
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.065185 |
|
|||
|
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.051515 |
|
|||
|
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.036021 |
|
|||
|
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.039414 |
|
|||
|
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.040197 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9800
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197442
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031885
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.3750 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.5306 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.4694 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.2845
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 2 1 | 2 | | -0.304683 |
|
|||
|
| 2 1 | 3 1 | 3 | | 0.927322 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.065236 |
|
|||
|
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.062795 |
|
|||
|
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.051650 |
|
|||
|
| 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.065614 |
|
|||
|
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.054856 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9854
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197515
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031429
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 297
|
|||
|
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 0.1526912567 4.1549404510
|
|||
|
2 0.2432170478 6.6182725345
|
|||
|
3 0.3211771794 8.7396756268
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -7.492833484678671
|
|||
|
@@ 3 2 -7.402307693543428
|
|||
|
@@ 3 3 -7.324347562005676
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.1549 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.0764 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.9236 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8556
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 1 | 1 | | 0.744379 |
|
|||
|
| 3 1 | 2 1 | 2 | | -0.551875 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.109330 |
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.111491 |
|
|||
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.096234 |
|
|||
|
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.119067 |
|
|||
|
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.098531 |
|
|||
|
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.087763 |
|
|||
|
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.082673 |
|
|||
|
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.077546 |
|
|||
|
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.079698 |
|
|||
|
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.072578 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9738
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188761
|
|||
|
|
|||
|
Printed all double excitations greater than 0.066102
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.6183 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.9052 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.0948 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.9843
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 1 | 1 | | 0.577416 |
|
|||
|
| 3 1 | 2 1 | 2 | | 0.717009 |
|
|||
|
| 3 1 | 4 1 | 4 | | 0.217846 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.077900 |
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.090024 |
|
|||
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.067119 |
|
|||
|
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.103842 |
|
|||
|
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.076206 |
|
|||
|
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.101014 |
|
|||
|
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.097651 |
|
|||
|
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.092008 |
|
|||
|
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.105167 |
|
|||
|
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.093451 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9891
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189637
|
|||
|
|
|||
|
Printed all double excitations greater than 0.063545
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.7397 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.0810 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.9190 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8563
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 3 1 | 3 | | 0.928098 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.122633 |
|
|||
|
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.141161 |
|
|||
|
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.110775 |
|
|||
|
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.167749 |
|
|||
|
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.123107 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9757
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188765
|
|||
|
|
|||
|
Printed all double excitations greater than 0.066088
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 583
|
|||
|
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 0.1286211748 3.4999602062
|
|||
|
2 0.2336931406 6.3591138361
|
|||
|
3 0.3077760290 8.3750117749
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -7.516903566514604
|
|||
|
@@ 3 2 -7.411831600759642
|
|||
|
@@ 3 3 -7.337748712388449
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.5000 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3191 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.6809 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.6481
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 1 | 1 | | 0.667372 |
|
|||
|
| 3 1 | 2 1 | 2 | | -0.644377 |
|
|||
|
| 3 1 | 3 1 | 3 | | -0.245381 |
|
|||
|
| 3 1 | 4 1 | 4 | | -0.229325 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.039174 |
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.042851 |
|
|||
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035006 |
|
|||
|
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.047312 |
|
|||
|
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.038029 |
|
|||
|
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.031934 |
|
|||
|
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.035286 |
|
|||
|
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.028797 |
|
|||
|
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.037121 |
|
|||
|
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.030568 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9935
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198312
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025930
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.3591 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4584 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.5416 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1923
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 1 | 1 | | 0.714779 |
|
|||
|
| 3 1 | 2 1 | 2 | | 0.604727 |
|
|||
|
| 3 1 | 4 1 | 4 | | 0.253760 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.052358 |
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.055774 |
|
|||
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.046769 |
|
|||
|
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.065185 |
|
|||
|
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.051515 |
|
|||
|
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.036021 |
|
|||
|
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.039414 |
|
|||
|
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.040197 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9800
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197442
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031885
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.3750 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.5306 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.4694 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.2845
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 2 1 | 2 | | -0.304683 |
|
|||
|
| 3 1 | 3 1 | 3 | | 0.927322 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.065236 |
|
|||
|
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.062795 |
|
|||
|
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.051650 |
|
|||
|
| 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.065614 |
|
|||
|
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.054856 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9854
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197515
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031429
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 213
|
|||
|
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 0.3153703928 8.5816649259
|
|||
|
2 0.4853595831 13.2073060966
|
|||
|
3 0.6213438671 16.9076266935
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -7.330154348594282
|
|||
|
@@ 4 2 -7.160165158226299
|
|||
|
@@ 4 3 -7.024180874283808
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.5817 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 88.5960 %
|
|||
|
|
|||
|
Double Excitation Contribution : 11.4040 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.7873
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 1 | 1 | | 0.936587 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.125238 |
|
|||
|
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.133432 |
|
|||
|
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.112450 |
|
|||
|
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.146764 |
|
|||
|
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.118588 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9792
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188251
|
|||
|
|
|||
|
Printed all double excitations greater than 0.067540
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.2073 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 2.5186 %
|
|||
|
|
|||
|
Double Excitation Contribution : 97.4814 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1607
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 1 | 1 | | -0.090964 |
|
|||
|
| 4 1 | 2 1 | 2 | | -0.065175 |
|
|||
|
| 4 1 | 3 1 | 3 | | -0.112157 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.274544 |
|
|||
|
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.359472 |
|
|||
|
| 3 2 1 1 | 4 1 1 1 | 4 1 | 4 | 0.198279 |
|
|||
|
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.359471 |
|
|||
|
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.422865 |
|
|||
|
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.218935 |
|
|||
|
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.218935 |
|
|||
|
| 3 2 1 1 | 1 4 1 1 | 1 4 | 34 | 0.198279 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.8439
|
|||
|
|
|||
|
Printed all single excitations greater than 0.031740
|
|||
|
|
|||
|
Printed all double excitations greater than 0.197465
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.9076 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 2.6666 %
|
|||
|
|
|||
|
Double Excitation Contribution : 97.3334 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1655
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 1 | 1 | | 0.033117 |
|
|||
|
| 4 1 | 2 1 | 2 | | 0.097043 |
|
|||
|
| 4 1 | 3 1 | 3 | | 0.126899 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.462152 |
|
|||
|
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.246202 |
|
|||
|
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.246231 |
|
|||
|
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.453457 |
|
|||
|
| 3 2 1 1 | 4 2 1 1 | 4 2 | 15 | 0.253564 |
|
|||
|
| 3 2 1 1 | 2 4 1 1 | 2 4 | 35 | 0.253562 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.8341
|
|||
|
|
|||
|
Printed all single excitations greater than 0.032659
|
|||
|
|
|||
|
Printed all double excitations greater than 0.197315
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 422
|
|||
|
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 0.3162018137 8.6042890410
|
|||
|
2 0.4743821531 12.9085950305
|
|||
|
3 0.6042475102 16.4424111578
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -7.329322927639641
|
|||
|
@@ 4 2 -7.171142588252383
|
|||
|
@@ 4 3 -7.041277231163154
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.6043 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.3938 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.6062 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1132
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 1 | 1 | | 0.981847 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.065691 |
|
|||
|
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.069666 |
|
|||
|
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.058122 |
|
|||
|
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.076751 |
|
|||
|
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.062702 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9932
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197377
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032287
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.9086 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.273862 |
|
|||
|
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.364184 |
|
|||
|
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.201520 |
|
|||
|
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.364184 |
|
|||
|
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.443134 |
|
|||
|
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.233870 |
|
|||
|
| 3 2 1 1 | 4 2 1 1 | 4 2 | (-) 15 | -0.211692 |
|
|||
|
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.233870 |
|
|||
|
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.201520 |
|
|||
|
| 3 2 1 1 | 2 4 1 1 | 2 4 | (-) 35 | -0.211692 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9038
|
|||
|
|
|||
|
|
|||
|
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 : 16.4424 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.4400 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 99.5600 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0665
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 1 | 1 | | 0.020499 |
|
|||
|
| 4 1 | 2 1 | 2 | | -0.053695 |
|
|||
|
| 4 1 | 3 1 | 3 | | -0.033012 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.504288 |
|
|||
|
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.233503 |
|
|||
|
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.374024 |
|
|||
|
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.504288 |
|
|||
|
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.233503 |
|
|||
|
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | -0.374024 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9497
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.013266
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199560
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 22
|
|||
|
Number of t2 amplitudes : 395
|
|||
|
Total number of amplitudes in ccsd : 417
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -7.6455247413578560
|
|||
|
Iter. 1: Coupled cluster CC3 energy : -7.6455247416266996
|
|||
|
|
|||
|
CC3 energy converged to within 0.10D-07 is -7.645524741627
|
|||
|
Final 2-norm of the CC vector function: 5.65378263D-08
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -7.6060530335
|
|||
|
|
|||
|
Total RSTAR energy: -7.6455247414
|
|||
|
|
|||
|
Total CC3 energy: -7.6455247416
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 417
|
|||
|
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= 0.235059
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1061871409 2.8894990891
|
|||
|
2 0.2193742738 5.9694776507
|
|||
|
3 0.2350594859 6.3962939842
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -7.539337600729461
|
|||
|
@@ 1 2 -7.426150467805574
|
|||
|
@@ 1 3 -7.410465255683183
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 2.8895 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.6442 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.3558 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1126
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | 0.835360 |
|
|||
|
| 1 1 | 2 1 | 2 | | -0.225112 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.361547 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.105604 |
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.139049 |
|
|||
|
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.113668 |
|
|||
|
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.120914 |
|
|||
|
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.103283 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9736
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190415
|
|||
|
|
|||
|
Printed all double excitations greater than 0.061174
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.9695 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.7651 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.2349 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.9615
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 1 | 2 | | 0.870052 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.313668 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.101250 |
|
|||
|
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.128943 |
|
|||
|
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.099845 |
|
|||
|
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.170067 |
|
|||
|
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.107503 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9658
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189489
|
|||
|
|
|||
|
Printed all double excitations greater than 0.063984
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.3963 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.8223 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.1777 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1458
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | -0.430836 |
|
|||
|
| 1 1 | 2 1 | 2 | | -0.220588 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.791547 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.065239 |
|
|||
|
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.097304 |
|
|||
|
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.077008 |
|
|||
|
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.109016 |
|
|||
|
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.094961 |
|
|||
|
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.116140 |
|
|||
|
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.099562 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9617
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190602
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060589
|
|||
|
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= 0.235059
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.106187 2.889499
|
|||
|
2 0.219374 5.969478
|
|||
|
3 0.235059 6.396294
|
|||
|
|
|||
|
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 -7.410465255683180
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 2.8895 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.6442 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.3558 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1126
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | 0.835360 |
|
|||
|
| 1 1 | 2 1 | 2 | | -0.225112 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.361547 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.105604 |
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.139049 |
|
|||
|
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.113668 |
|
|||
|
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.120914 |
|
|||
|
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.103283 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9736
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190415
|
|||
|
|
|||
|
Printed all double excitations greater than 0.061174
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.9695 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.7651 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.2349 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.9615
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 1 | 2 | | 0.870052 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.313668 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.101250 |
|
|||
|
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.128943 |
|
|||
|
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.099845 |
|
|||
|
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.170067 |
|
|||
|
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.107503 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9658
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189489
|
|||
|
|
|||
|
Printed all double excitations greater than 0.063984
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.3963 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.8223 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.1777 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1458
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | -0.430836 |
|
|||
|
| 1 1 | 2 1 | 2 | | -0.220588 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.791547 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.065239 |
|
|||
|
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.097304 |
|
|||
|
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.077008 |
|
|||
|
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.109016 |
|
|||
|
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.094961 |
|
|||
|
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.116140 |
|
|||
|
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.099562 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9617
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190602
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060589
|
|||
|
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= 0.219374
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.106187 2.889499
|
|||
|
2 0.219374 5.969478
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -7.426150467805580
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 2.8895 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.6442 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.3558 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1126
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | 0.835360 |
|
|||
|
| 1 1 | 2 1 | 2 | | -0.225112 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.361547 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.105604 |
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.139049 |
|
|||
|
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.113668 |
|
|||
|
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.120914 |
|
|||
|
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.103283 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9736
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190415
|
|||
|
|
|||
|
Printed all double excitations greater than 0.061174
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.9695 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.7651 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.2349 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.9615
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 1 | 2 | | 0.870052 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.313668 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.101250 |
|
|||
|
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.128943 |
|
|||
|
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.099845 |
|
|||
|
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.170067 |
|
|||
|
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.107503 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9658
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189489
|
|||
|
|
|||
|
Printed all double excitations greater than 0.063984
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.106187
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.106187 2.889499
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -7.539337600729456
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 2.8895 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.6442 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.3558 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1126
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | 0.835360 |
|
|||
|
| 1 1 | 2 1 | 2 | | -0.225112 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.361547 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.105604 |
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.139049 |
|
|||
|
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.113668 |
|
|||
|
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.120914 |
|
|||
|
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.103283 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9736
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190415
|
|||
|
|
|||
|
Printed all double excitations greater than 0.061174
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 812
|
|||
|
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= 0.234301
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.0914743549 2.4891438161
|
|||
|
2 0.1984681716 5.4005936697
|
|||
|
3 0.2343014639 6.3756671547
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -7.554050386743654
|
|||
|
@@ 1 2 -7.447056570067812
|
|||
|
@@ 1 3 -7.411223277741494
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 2.4891 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8406 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.1594 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.2334
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | 0.827403 |
|
|||
|
| 1 1 | 2 1 | 2 | | -0.340034 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.322114 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.034211 |
|
|||
|
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037831 |
|
|||
|
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.047285 |
|
|||
|
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.024964 |
|
|||
|
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.045026 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9547
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198837
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021535
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.4006 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9279 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.0721 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8747
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | 0.256639 |
|
|||
|
| 1 1 | 2 1 | 2 | | 0.789634 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.365595 |
|
|||
|
| 1 1 | 6 1 | 6 | | -0.341464 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.072647 |
|
|||
|
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.042863 |
|
|||
|
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.030723 |
|
|||
|
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.038519 |
|
|||
|
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.042786 |
|
|||
|
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.045963 |
|
|||
|
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.032494 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9768
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197917
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028789
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.3757 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4074 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.5926 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1295
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | -0.456173 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.822545 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.048791 |
|
|||
|
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.055886 |
|
|||
|
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.035572 |
|
|||
|
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.048359 |
|
|||
|
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.035571 |
|
|||
|
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.056529 |
|
|||
|
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.048821 |
|
|||
|
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.061100 |
|
|||
|
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.050520 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9523
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197390
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032203
|
|||
|
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= 0.234301
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.091474 2.489144
|
|||
|
2 0.198468 5.400594
|
|||
|
3 0.234301 6.375667
|
|||
|
|
|||
|
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 -7.411223277741495
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 2.4891 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8406 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.1594 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.2334
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | 0.827403 |
|
|||
|
| 1 1 | 2 1 | 2 | | -0.340034 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.322114 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.034211 |
|
|||
|
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037831 |
|
|||
|
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.047285 |
|
|||
|
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.024964 |
|
|||
|
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.045026 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9547
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198837
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021535
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.4006 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9279 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.0721 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8747
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | 0.256639 |
|
|||
|
| 1 1 | 2 1 | 2 | | 0.789634 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.365595 |
|
|||
|
| 1 1 | 6 1 | 6 | | -0.341464 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.072647 |
|
|||
|
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.042863 |
|
|||
|
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.030723 |
|
|||
|
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.038519 |
|
|||
|
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.042786 |
|
|||
|
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.045963 |
|
|||
|
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.032494 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9768
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197917
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028789
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.3757 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4074 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.5926 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1295
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | -0.456173 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.822545 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.048791 |
|
|||
|
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.055886 |
|
|||
|
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.035572 |
|
|||
|
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.048359 |
|
|||
|
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.035571 |
|
|||
|
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.056529 |
|
|||
|
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.048821 |
|
|||
|
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.061100 |
|
|||
|
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.050520 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9523
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197390
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032203
|
|||
|
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= 0.198468
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.091474 2.489144
|
|||
|
2 0.198468 5.400594
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -7.447056570067813
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 2.4891 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8406 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.1594 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.2334
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | 0.827403 |
|
|||
|
| 1 1 | 2 1 | 2 | | -0.340034 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.322114 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.034211 |
|
|||
|
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037831 |
|
|||
|
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.047285 |
|
|||
|
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.024964 |
|
|||
|
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.045026 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9547
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198837
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021535
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.4006 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9279 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.0721 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8747
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | 0.256639 |
|
|||
|
| 1 1 | 2 1 | 2 | | 0.789634 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.365595 |
|
|||
|
| 1 1 | 6 1 | 6 | | -0.341464 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.072647 |
|
|||
|
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.042863 |
|
|||
|
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.030723 |
|
|||
|
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.038519 |
|
|||
|
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.042786 |
|
|||
|
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.045963 |
|
|||
|
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.032494 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9768
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197917
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028789
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.091474
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.091474 2.489144
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -7.554050386743653
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 2.4891 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8406 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.1594 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.2334
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 1 | 1 | | 0.827403 |
|
|||
|
| 1 1 | 2 1 | 2 | | -0.340034 |
|
|||
|
| 1 1 | 3 1 | 3 | | 0.322114 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.034211 |
|
|||
|
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037831 |
|
|||
|
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.047285 |
|
|||
|
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.024964 |
|
|||
|
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.045026 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9547
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198837
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021535
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 297
|
|||
|
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= 0.321177
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1526912585 4.1549405000
|
|||
|
2 0.2432170495 6.6182725812
|
|||
|
3 0.3211771811 8.7396756747
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -7.492833483145514
|
|||
|
@@ 2 2 -7.402307692097253
|
|||
|
@@ 2 3 -7.324347560516657
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.1549 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.0764 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.9236 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8556
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 1 | 1 | | 0.744379 |
|
|||
|
| 2 1 | 2 1 | 2 | | -0.551875 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.109330 |
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.111491 |
|
|||
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.096234 |
|
|||
|
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.119067 |
|
|||
|
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.098531 |
|
|||
|
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.087763 |
|
|||
|
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.082673 |
|
|||
|
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.077546 |
|
|||
|
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.079698 |
|
|||
|
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.072578 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9738
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188761
|
|||
|
|
|||
|
Printed all double excitations greater than 0.066102
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.6183 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.9052 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.0948 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.9843
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 1 | 1 | | 0.577416 |
|
|||
|
| 2 1 | 2 1 | 2 | | 0.717009 |
|
|||
|
| 2 1 | 4 1 | 4 | | 0.217846 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.077900 |
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.090024 |
|
|||
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.067119 |
|
|||
|
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.103842 |
|
|||
|
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.076206 |
|
|||
|
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.101014 |
|
|||
|
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.097651 |
|
|||
|
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.092008 |
|
|||
|
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.105167 |
|
|||
|
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.093451 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9891
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189637
|
|||
|
|
|||
|
Printed all double excitations greater than 0.063545
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.7397 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.0810 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.9190 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8563
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 3 1 | 3 | | 0.928098 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.122633 |
|
|||
|
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.141161 |
|
|||
|
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.110775 |
|
|||
|
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.167749 |
|
|||
|
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.123107 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9757
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188765
|
|||
|
|
|||
|
Printed all double excitations greater than 0.066088
|
|||
|
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= 0.321177
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.152691 4.154941
|
|||
|
2 0.243217 6.618273
|
|||
|
3 0.321177 8.739676
|
|||
|
|
|||
|
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 -7.324347560516656
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.1549 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.0764 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.9236 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8556
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 1 | 1 | | 0.744379 |
|
|||
|
| 2 1 | 2 1 | 2 | | -0.551875 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.109330 |
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.111491 |
|
|||
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.096234 |
|
|||
|
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.119067 |
|
|||
|
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.098531 |
|
|||
|
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.087763 |
|
|||
|
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.082673 |
|
|||
|
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.077546 |
|
|||
|
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.079698 |
|
|||
|
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.072578 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9738
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188761
|
|||
|
|
|||
|
Printed all double excitations greater than 0.066102
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.6183 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.9052 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.0948 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.9843
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 1 | 1 | | 0.577416 |
|
|||
|
| 2 1 | 2 1 | 2 | | 0.717009 |
|
|||
|
| 2 1 | 4 1 | 4 | | 0.217846 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.077900 |
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.090024 |
|
|||
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.067119 |
|
|||
|
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.103842 |
|
|||
|
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.076206 |
|
|||
|
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.101014 |
|
|||
|
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.097651 |
|
|||
|
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.092008 |
|
|||
|
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.105167 |
|
|||
|
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.093451 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9891
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189637
|
|||
|
|
|||
|
Printed all double excitations greater than 0.063545
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.7397 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.0810 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.9190 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8563
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 3 1 | 3 | | 0.928098 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.122633 |
|
|||
|
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.141161 |
|
|||
|
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.110775 |
|
|||
|
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.167749 |
|
|||
|
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.123107 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9757
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188765
|
|||
|
|
|||
|
Printed all double excitations greater than 0.066088
|
|||
|
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= 0.243217
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.152691 4.154941
|
|||
|
2 0.243217 6.618273
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -7.402307692097253
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.1549 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.0764 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.9236 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8556
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 1 | 1 | | 0.744379 |
|
|||
|
| 2 1 | 2 1 | 2 | | -0.551875 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.109330 |
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.111491 |
|
|||
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.096234 |
|
|||
|
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.119067 |
|
|||
|
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.098531 |
|
|||
|
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.087763 |
|
|||
|
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.082673 |
|
|||
|
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.077546 |
|
|||
|
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.079698 |
|
|||
|
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.072578 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9738
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188761
|
|||
|
|
|||
|
Printed all double excitations greater than 0.066102
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.6183 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.9052 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.0948 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.9843
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 1 | 1 | | 0.577416 |
|
|||
|
| 2 1 | 2 1 | 2 | | 0.717009 |
|
|||
|
| 2 1 | 4 1 | 4 | | 0.217846 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.077900 |
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.090024 |
|
|||
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.067119 |
|
|||
|
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.103842 |
|
|||
|
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.076206 |
|
|||
|
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.101014 |
|
|||
|
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.097651 |
|
|||
|
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.092008 |
|
|||
|
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.105167 |
|
|||
|
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.093451 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9891
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189637
|
|||
|
|
|||
|
Printed all double excitations greater than 0.063545
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.152691
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.152691 4.154941
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -7.492833483145515
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.1549 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.0764 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.9236 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8556
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 1 | 1 | | 0.744379 |
|
|||
|
| 2 1 | 2 1 | 2 | | -0.551875 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.109330 |
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.111491 |
|
|||
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.096234 |
|
|||
|
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.119067 |
|
|||
|
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.098531 |
|
|||
|
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.087763 |
|
|||
|
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.082673 |
|
|||
|
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.077546 |
|
|||
|
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.079698 |
|
|||
|
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.072578 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9738
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188761
|
|||
|
|
|||
|
Printed all double excitations greater than 0.066102
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 583
|
|||
|
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= 0.307776
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1286211773 3.4999602734
|
|||
|
2 0.2336931443 6.3591139375
|
|||
|
3 0.3077760325 8.3750118716
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -7.516903564312467
|
|||
|
@@ 2 2 -7.411831597300757
|
|||
|
@@ 2 3 -7.337748709103344
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.5000 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3191 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.6809 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.6481
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 1 | 1 | | 0.667372 |
|
|||
|
| 2 1 | 2 1 | 2 | | -0.644377 |
|
|||
|
| 2 1 | 3 1 | 3 | | -0.245381 |
|
|||
|
| 2 1 | 4 1 | 4 | | -0.229325 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.039174 |
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.042851 |
|
|||
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035006 |
|
|||
|
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.047312 |
|
|||
|
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.038029 |
|
|||
|
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.031934 |
|
|||
|
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.035286 |
|
|||
|
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.028797 |
|
|||
|
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.037121 |
|
|||
|
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.030568 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9935
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198312
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025930
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.3591 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4584 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.5416 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1923
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 1 | 1 | | 0.714779 |
|
|||
|
| 2 1 | 2 1 | 2 | | 0.604727 |
|
|||
|
| 2 1 | 4 1 | 4 | | 0.253760 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.052358 |
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.055774 |
|
|||
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.046769 |
|
|||
|
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.065185 |
|
|||
|
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.051515 |
|
|||
|
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.036021 |
|
|||
|
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.039414 |
|
|||
|
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.040197 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9800
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197442
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031885
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.3750 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.5306 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.4694 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.2845
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 2 1 | 2 | | -0.304683 |
|
|||
|
| 2 1 | 3 1 | 3 | | 0.927322 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.065236 |
|
|||
|
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.062795 |
|
|||
|
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.051650 |
|
|||
|
| 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.065614 |
|
|||
|
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.054856 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9854
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197515
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031429
|
|||
|
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= 0.307776
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.128621 3.499960
|
|||
|
2 0.233693 6.359114
|
|||
|
3 0.307776 8.375012
|
|||
|
|
|||
|
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 -7.337748709103344
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.5000 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3191 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.6809 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.6481
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 1 | 1 | | 0.667372 |
|
|||
|
| 2 1 | 2 1 | 2 | | -0.644377 |
|
|||
|
| 2 1 | 3 1 | 3 | | -0.245381 |
|
|||
|
| 2 1 | 4 1 | 4 | | -0.229325 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.039174 |
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.042851 |
|
|||
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035006 |
|
|||
|
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.047312 |
|
|||
|
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.038029 |
|
|||
|
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.031934 |
|
|||
|
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.035286 |
|
|||
|
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.028797 |
|
|||
|
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.037121 |
|
|||
|
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.030568 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9935
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198312
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025930
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.3591 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4584 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.5416 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1923
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 1 | 1 | | 0.714779 |
|
|||
|
| 2 1 | 2 1 | 2 | | 0.604727 |
|
|||
|
| 2 1 | 4 1 | 4 | | 0.253760 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.052358 |
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.055774 |
|
|||
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.046769 |
|
|||
|
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.065185 |
|
|||
|
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.051515 |
|
|||
|
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.036021 |
|
|||
|
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.039414 |
|
|||
|
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.040197 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9800
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197442
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031885
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.3750 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.5306 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.4694 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.2845
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 2 1 | 2 | | -0.304683 |
|
|||
|
| 2 1 | 3 1 | 3 | | 0.927322 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.065236 |
|
|||
|
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.062795 |
|
|||
|
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.051650 |
|
|||
|
| 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.065614 |
|
|||
|
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.054856 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9854
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197515
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031429
|
|||
|
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= 0.233693
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.128621 3.499960
|
|||
|
2 0.233693 6.359114
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -7.411831597300757
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.5000 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3191 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.6809 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.6481
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 1 | 1 | | 0.667372 |
|
|||
|
| 2 1 | 2 1 | 2 | | -0.644377 |
|
|||
|
| 2 1 | 3 1 | 3 | | -0.245381 |
|
|||
|
| 2 1 | 4 1 | 4 | | -0.229325 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.039174 |
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.042851 |
|
|||
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035006 |
|
|||
|
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.047312 |
|
|||
|
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.038029 |
|
|||
|
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.031934 |
|
|||
|
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.035286 |
|
|||
|
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.028797 |
|
|||
|
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.037121 |
|
|||
|
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.030568 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9935
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198312
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025930
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.3591 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4584 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.5416 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1923
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 1 | 1 | | 0.714779 |
|
|||
|
| 2 1 | 2 1 | 2 | | 0.604727 |
|
|||
|
| 2 1 | 4 1 | 4 | | 0.253760 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.052358 |
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.055774 |
|
|||
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.046769 |
|
|||
|
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.065185 |
|
|||
|
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.051515 |
|
|||
|
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.036021 |
|
|||
|
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.039414 |
|
|||
|
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.040197 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9800
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197442
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031885
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.128621
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.128621 3.499960
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -7.516903564312467
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.5000 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3191 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.6809 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.6481
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 1 | 1 | | 0.667372 |
|
|||
|
| 2 1 | 2 1 | 2 | | -0.644377 |
|
|||
|
| 2 1 | 3 1 | 3 | | -0.245381 |
|
|||
|
| 2 1 | 4 1 | 4 | | -0.229325 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.039174 |
|
|||
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.042851 |
|
|||
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035006 |
|
|||
|
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.047312 |
|
|||
|
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.038029 |
|
|||
|
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.031934 |
|
|||
|
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.035286 |
|
|||
|
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.028797 |
|
|||
|
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.037121 |
|
|||
|
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.030568 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9935
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198312
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025930
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 297
|
|||
|
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= 0.321177
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1526912585 4.1549405000
|
|||
|
2 0.2432170495 6.6182725812
|
|||
|
3 0.3211771811 8.7396756747
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -7.492833483145513
|
|||
|
@@ 3 2 -7.402307692097252
|
|||
|
@@ 3 3 -7.324347560516658
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.1549 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.0764 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.9236 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8556
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 1 | 1 | | 0.744379 |
|
|||
|
| 3 1 | 2 1 | 2 | | -0.551875 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.109330 |
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.111491 |
|
|||
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.096234 |
|
|||
|
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.119067 |
|
|||
|
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.098531 |
|
|||
|
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.087763 |
|
|||
|
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.082673 |
|
|||
|
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.077546 |
|
|||
|
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.079698 |
|
|||
|
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.072578 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9738
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188761
|
|||
|
|
|||
|
Printed all double excitations greater than 0.066102
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.6183 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.9052 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.0948 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.9843
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 1 | 1 | | 0.577416 |
|
|||
|
| 3 1 | 2 1 | 2 | | 0.717009 |
|
|||
|
| 3 1 | 4 1 | 4 | | 0.217846 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.077900 |
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.090024 |
|
|||
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.067119 |
|
|||
|
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.103842 |
|
|||
|
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.076206 |
|
|||
|
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.101014 |
|
|||
|
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.097651 |
|
|||
|
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.092008 |
|
|||
|
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.105167 |
|
|||
|
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.093451 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9891
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189637
|
|||
|
|
|||
|
Printed all double excitations greater than 0.063545
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.7397 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.0810 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.9190 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8563
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 3 1 | 3 | | 0.928098 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.122633 |
|
|||
|
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.141161 |
|
|||
|
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.110775 |
|
|||
|
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.167749 |
|
|||
|
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.123107 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9757
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188765
|
|||
|
|
|||
|
Printed all double excitations greater than 0.066088
|
|||
|
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= 0.321177
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.152691 4.154941
|
|||
|
2 0.243217 6.618273
|
|||
|
3 0.321177 8.739676
|
|||
|
|
|||
|
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 -7.324347560516658
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.1549 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.0764 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.9236 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8556
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 1 | 1 | | 0.744379 |
|
|||
|
| 3 1 | 2 1 | 2 | | -0.551875 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.109330 |
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.111491 |
|
|||
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.096234 |
|
|||
|
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.119067 |
|
|||
|
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.098531 |
|
|||
|
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.087763 |
|
|||
|
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.082673 |
|
|||
|
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.077546 |
|
|||
|
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.079698 |
|
|||
|
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.072578 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9738
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188761
|
|||
|
|
|||
|
Printed all double excitations greater than 0.066102
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.6183 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.9052 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.0948 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.9843
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 1 | 1 | | 0.577416 |
|
|||
|
| 3 1 | 2 1 | 2 | | 0.717009 |
|
|||
|
| 3 1 | 4 1 | 4 | | 0.217846 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.077900 |
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.090024 |
|
|||
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.067119 |
|
|||
|
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.103842 |
|
|||
|
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.076206 |
|
|||
|
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.101014 |
|
|||
|
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.097651 |
|
|||
|
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.092008 |
|
|||
|
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.105167 |
|
|||
|
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.093451 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9891
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189637
|
|||
|
|
|||
|
Printed all double excitations greater than 0.063545
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.7397 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.0810 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.9190 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8563
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 3 1 | 3 | | 0.928098 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.122633 |
|
|||
|
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.141161 |
|
|||
|
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.110775 |
|
|||
|
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.167749 |
|
|||
|
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.123107 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9757
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188765
|
|||
|
|
|||
|
Printed all double excitations greater than 0.066088
|
|||
|
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= 0.243217
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.152691 4.154941
|
|||
|
2 0.243217 6.618273
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -7.402307692097253
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.1549 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.0764 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.9236 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8556
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 1 | 1 | | 0.744379 |
|
|||
|
| 3 1 | 2 1 | 2 | | -0.551875 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.109330 |
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.111491 |
|
|||
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.096234 |
|
|||
|
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.119067 |
|
|||
|
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.098531 |
|
|||
|
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.087763 |
|
|||
|
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.082673 |
|
|||
|
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.077546 |
|
|||
|
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.079698 |
|
|||
|
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.072578 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9738
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188761
|
|||
|
|
|||
|
Printed all double excitations greater than 0.066102
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.6183 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.9052 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.0948 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.9843
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 1 | 1 | | 0.577416 |
|
|||
|
| 3 1 | 2 1 | 2 | | 0.717009 |
|
|||
|
| 3 1 | 4 1 | 4 | | 0.217846 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.077900 |
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.090024 |
|
|||
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.067119 |
|
|||
|
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.103842 |
|
|||
|
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.076206 |
|
|||
|
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.101014 |
|
|||
|
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.097651 |
|
|||
|
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.092008 |
|
|||
|
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.105167 |
|
|||
|
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.093451 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9891
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189637
|
|||
|
|
|||
|
Printed all double excitations greater than 0.063545
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.152691
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.152691 4.154941
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -7.492833483145514
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.1549 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.0764 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.9236 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8556
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 1 | 1 | | 0.744379 |
|
|||
|
| 3 1 | 2 1 | 2 | | -0.551875 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.109330 |
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.111491 |
|
|||
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.096234 |
|
|||
|
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.119067 |
|
|||
|
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.098531 |
|
|||
|
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.087763 |
|
|||
|
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.082673 |
|
|||
|
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.077546 |
|
|||
|
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.079698 |
|
|||
|
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.072578 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9738
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188761
|
|||
|
|
|||
|
Printed all double excitations greater than 0.066102
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 583
|
|||
|
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= 0.307776
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1286211773 3.4999602734
|
|||
|
2 0.2336931443 6.3591139375
|
|||
|
3 0.3077760325 8.3750118716
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -7.516903564312465
|
|||
|
@@ 3 2 -7.411831597300757
|
|||
|
@@ 3 3 -7.337748709103346
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.5000 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3191 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.6809 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.6481
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 1 | 1 | | 0.667372 |
|
|||
|
| 3 1 | 2 1 | 2 | | -0.644377 |
|
|||
|
| 3 1 | 3 1 | 3 | | -0.245381 |
|
|||
|
| 3 1 | 4 1 | 4 | | -0.229325 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.039174 |
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.042851 |
|
|||
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035006 |
|
|||
|
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.047312 |
|
|||
|
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.038029 |
|
|||
|
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.031934 |
|
|||
|
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.035286 |
|
|||
|
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.028797 |
|
|||
|
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.037121 |
|
|||
|
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.030568 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9935
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198312
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025930
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.3591 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4584 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.5416 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1923
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 1 | 1 | | 0.714779 |
|
|||
|
| 3 1 | 2 1 | 2 | | 0.604727 |
|
|||
|
| 3 1 | 4 1 | 4 | | 0.253760 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.052358 |
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.055774 |
|
|||
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.046769 |
|
|||
|
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.065185 |
|
|||
|
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.051515 |
|
|||
|
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.036021 |
|
|||
|
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.039414 |
|
|||
|
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.040197 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9800
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197442
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031885
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.3750 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.5306 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.4694 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.2845
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 2 1 | 2 | | -0.304683 |
|
|||
|
| 3 1 | 3 1 | 3 | | 0.927322 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.065236 |
|
|||
|
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.062795 |
|
|||
|
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.051650 |
|
|||
|
| 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.065614 |
|
|||
|
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.054856 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9854
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197515
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031429
|
|||
|
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= 0.307776
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.128621 3.499960
|
|||
|
2 0.233693 6.359114
|
|||
|
3 0.307776 8.375012
|
|||
|
|
|||
|
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 -7.337748709103345
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.5000 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3191 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.6809 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.6481
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 1 | 1 | | 0.667372 |
|
|||
|
| 3 1 | 2 1 | 2 | | -0.644377 |
|
|||
|
| 3 1 | 3 1 | 3 | | -0.245381 |
|
|||
|
| 3 1 | 4 1 | 4 | | -0.229325 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.039174 |
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.042851 |
|
|||
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035006 |
|
|||
|
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.047312 |
|
|||
|
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.038029 |
|
|||
|
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.031934 |
|
|||
|
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.035286 |
|
|||
|
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.028797 |
|
|||
|
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.037121 |
|
|||
|
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.030568 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9935
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198312
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025930
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.3591 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4584 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.5416 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1923
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 1 | 1 | | 0.714779 |
|
|||
|
| 3 1 | 2 1 | 2 | | 0.604727 |
|
|||
|
| 3 1 | 4 1 | 4 | | 0.253760 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.052358 |
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.055774 |
|
|||
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.046769 |
|
|||
|
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.065185 |
|
|||
|
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.051515 |
|
|||
|
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.036021 |
|
|||
|
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.039414 |
|
|||
|
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.040197 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9800
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197442
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031885
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.3750 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.5306 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.4694 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.2845
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 2 1 | 2 | | -0.304683 |
|
|||
|
| 3 1 | 3 1 | 3 | | 0.927322 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.065236 |
|
|||
|
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.062795 |
|
|||
|
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.051650 |
|
|||
|
| 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.065614 |
|
|||
|
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.054856 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9854
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197515
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031429
|
|||
|
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= 0.233693
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.128621 3.499960
|
|||
|
2 0.233693 6.359114
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -7.411831597300756
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.5000 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3191 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.6809 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.6481
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 1 | 1 | | 0.667372 |
|
|||
|
| 3 1 | 2 1 | 2 | | -0.644377 |
|
|||
|
| 3 1 | 3 1 | 3 | | -0.245381 |
|
|||
|
| 3 1 | 4 1 | 4 | | -0.229325 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.039174 |
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.042851 |
|
|||
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035006 |
|
|||
|
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.047312 |
|
|||
|
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.038029 |
|
|||
|
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.031934 |
|
|||
|
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.035286 |
|
|||
|
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.028797 |
|
|||
|
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.037121 |
|
|||
|
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.030568 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9935
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198312
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025930
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.3591 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4584 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.5416 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1923
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 1 | 1 | | 0.714779 |
|
|||
|
| 3 1 | 2 1 | 2 | | 0.604727 |
|
|||
|
| 3 1 | 4 1 | 4 | | 0.253760 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.052358 |
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.055774 |
|
|||
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.046769 |
|
|||
|
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.065185 |
|
|||
|
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.051515 |
|
|||
|
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.036021 |
|
|||
|
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.039414 |
|
|||
|
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.040197 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9800
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197442
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031885
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.128621
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.128621 3.499960
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -7.516903564312466
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.5000 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3191 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 1.6809 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.6481
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 1 | 1 | | 0.667372 |
|
|||
|
| 3 1 | 2 1 | 2 | | -0.644377 |
|
|||
|
| 3 1 | 3 1 | 3 | | -0.245381 |
|
|||
|
| 3 1 | 4 1 | 4 | | -0.229325 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.039174 |
|
|||
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.042851 |
|
|||
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.035006 |
|
|||
|
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.047312 |
|
|||
|
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.038029 |
|
|||
|
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.031934 |
|
|||
|
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.035286 |
|
|||
|
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.028797 |
|
|||
|
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.037121 |
|
|||
|
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.030568 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9935
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198312
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025930
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 213
|
|||
|
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= 0.621344
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3153703944 8.5816649709
|
|||
|
2 0.4853595835 13.2073061058
|
|||
|
3 0.6213438673 16.9076267007
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -7.330154347210495
|
|||
|
@@ 4 2 -7.160165158155591
|
|||
|
@@ 4 3 -7.024180874285857
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.5817 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 88.5960 %
|
|||
|
|
|||
|
Double Excitation Contribution : 11.4040 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.7873
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 1 | 1 | | 0.936587 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.125238 |
|
|||
|
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.133432 |
|
|||
|
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.112450 |
|
|||
|
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.146764 |
|
|||
|
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.118588 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9792
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188251
|
|||
|
|
|||
|
Printed all double excitations greater than 0.067540
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.2073 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 2.5186 %
|
|||
|
|
|||
|
Double Excitation Contribution : 97.4814 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1607
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 1 | 1 | | -0.090964 |
|
|||
|
| 4 1 | 2 1 | 2 | | -0.065175 |
|
|||
|
| 4 1 | 3 1 | 3 | | -0.112157 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.274544 |
|
|||
|
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.359472 |
|
|||
|
| 3 2 1 1 | 4 1 1 1 | 4 1 | 4 | 0.198279 |
|
|||
|
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.359471 |
|
|||
|
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.422865 |
|
|||
|
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.218935 |
|
|||
|
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.218935 |
|
|||
|
| 3 2 1 1 | 1 4 1 1 | 1 4 | 34 | 0.198279 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.8439
|
|||
|
|
|||
|
Printed all single excitations greater than 0.031740
|
|||
|
|
|||
|
Printed all double excitations greater than 0.197465
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.9076 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 2.6666 %
|
|||
|
|
|||
|
Double Excitation Contribution : 97.3334 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1655
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 1 | 1 | | 0.033117 |
|
|||
|
| 4 1 | 2 1 | 2 | | 0.097043 |
|
|||
|
| 4 1 | 3 1 | 3 | | 0.126899 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.462152 |
|
|||
|
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.246202 |
|
|||
|
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.246231 |
|
|||
|
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.453457 |
|
|||
|
| 3 2 1 1 | 4 2 1 1 | 4 2 | 15 | 0.253564 |
|
|||
|
| 3 2 1 1 | 2 4 1 1 | 2 4 | 35 | 0.253562 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.8341
|
|||
|
|
|||
|
Printed all single excitations greater than 0.032659
|
|||
|
|
|||
|
Printed all double excitations greater than 0.197315
|
|||
|
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= 0.621344
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.315370 8.581665
|
|||
|
2 0.485360 13.207306
|
|||
|
3 0.621344 16.907627
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -7.024180874285857
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.5817 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 88.5960 %
|
|||
|
|
|||
|
Double Excitation Contribution : 11.4040 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.7873
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 1 | 1 | | 0.936587 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.125238 |
|
|||
|
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.133432 |
|
|||
|
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.112450 |
|
|||
|
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.146764 |
|
|||
|
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.118588 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9792
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188251
|
|||
|
|
|||
|
Printed all double excitations greater than 0.067540
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.2073 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 2.5186 %
|
|||
|
|
|||
|
Double Excitation Contribution : 97.4814 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1607
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 1 | 1 | | -0.090964 |
|
|||
|
| 4 1 | 2 1 | 2 | | -0.065175 |
|
|||
|
| 4 1 | 3 1 | 3 | | -0.112157 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.274544 |
|
|||
|
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.359472 |
|
|||
|
| 3 2 1 1 | 4 1 1 1 | 4 1 | 4 | 0.198279 |
|
|||
|
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.359471 |
|
|||
|
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.422865 |
|
|||
|
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.218935 |
|
|||
|
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.218935 |
|
|||
|
| 3 2 1 1 | 1 4 1 1 | 1 4 | 34 | 0.198279 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.8439
|
|||
|
|
|||
|
Printed all single excitations greater than 0.031740
|
|||
|
|
|||
|
Printed all double excitations greater than 0.197465
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.9076 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 2.6666 %
|
|||
|
|
|||
|
Double Excitation Contribution : 97.3334 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1655
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 1 | 1 | | 0.033117 |
|
|||
|
| 4 1 | 2 1 | 2 | | 0.097043 |
|
|||
|
| 4 1 | 3 1 | 3 | | 0.126899 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.462152 |
|
|||
|
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.246202 |
|
|||
|
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.246231 |
|
|||
|
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.453457 |
|
|||
|
| 3 2 1 1 | 4 2 1 1 | 4 2 | 15 | 0.253564 |
|
|||
|
| 3 2 1 1 | 2 4 1 1 | 2 4 | 35 | 0.253562 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.8341
|
|||
|
|
|||
|
Printed all single excitations greater than 0.032659
|
|||
|
|
|||
|
Printed all double excitations greater than 0.197315
|
|||
|
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= 0.485360
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.315370 8.581665
|
|||
|
2 0.485360 13.207306
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -7.160165158155591
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.5817 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 88.5960 %
|
|||
|
|
|||
|
Double Excitation Contribution : 11.4040 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.7873
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 1 | 1 | | 0.936587 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.125238 |
|
|||
|
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.133432 |
|
|||
|
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.112450 |
|
|||
|
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.146764 |
|
|||
|
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.118588 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9792
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188251
|
|||
|
|
|||
|
Printed all double excitations greater than 0.067540
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.2073 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 2.5186 %
|
|||
|
|
|||
|
Double Excitation Contribution : 97.4814 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1607
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 1 | 1 | | -0.090964 |
|
|||
|
| 4 1 | 2 1 | 2 | | -0.065175 |
|
|||
|
| 4 1 | 3 1 | 3 | | -0.112157 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.274544 |
|
|||
|
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.359472 |
|
|||
|
| 3 2 1 1 | 4 1 1 1 | 4 1 | 4 | 0.198279 |
|
|||
|
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.359471 |
|
|||
|
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.422865 |
|
|||
|
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.218935 |
|
|||
|
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.218935 |
|
|||
|
| 3 2 1 1 | 1 4 1 1 | 1 4 | 34 | 0.198279 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.8439
|
|||
|
|
|||
|
Printed all single excitations greater than 0.031740
|
|||
|
|
|||
|
Printed all double excitations greater than 0.197465
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.315370
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.315370 8.581665
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -7.330154347210496
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.5817 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 88.5960 %
|
|||
|
|
|||
|
Double Excitation Contribution : 11.4040 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.7873
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 1 | 1 | | 0.936587 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.125238 |
|
|||
|
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.133432 |
|
|||
|
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.112450 |
|
|||
|
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.146764 |
|
|||
|
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.118588 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9792
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188251
|
|||
|
|
|||
|
Printed all double excitations greater than 0.067540
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 422
|
|||
|
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= 0.604248
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3162018173 8.6042891382
|
|||
|
2 0.4743821534 12.9085950378
|
|||
|
3 0.6042475105 16.4424111653
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -7.329322924334768
|
|||
|
@@ 4 2 -7.171142588252398
|
|||
|
@@ 4 3 -7.041277231158173
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.6043 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.3938 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.6062 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1132
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 1 | 1 | | 0.981847 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.065691 |
|
|||
|
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.069666 |
|
|||
|
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.058122 |
|
|||
|
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.076751 |
|
|||
|
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.062702 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9932
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197377
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032287
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.9086 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.273862 |
|
|||
|
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.364184 |
|
|||
|
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.201520 |
|
|||
|
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.364184 |
|
|||
|
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.443134 |
|
|||
|
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.233870 |
|
|||
|
| 3 2 1 1 | 4 2 1 1 | 4 2 | (-) 15 | -0.211692 |
|
|||
|
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.233870 |
|
|||
|
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.201520 |
|
|||
|
| 3 2 1 1 | 2 4 1 1 | 2 4 | (-) 35 | -0.211692 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9038
|
|||
|
|
|||
|
|
|||
|
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 : 16.4424 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.4400 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 99.5600 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0665
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 1 | 1 | | 0.020499 |
|
|||
|
| 4 1 | 2 1 | 2 | | -0.053695 |
|
|||
|
| 4 1 | 3 1 | 3 | | -0.033012 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.504288 |
|
|||
|
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.233503 |
|
|||
|
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.374024 |
|
|||
|
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.504288 |
|
|||
|
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.233503 |
|
|||
|
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | -0.374024 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9497
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.013266
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199560
|
|||
|
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= 0.604248
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.316202 8.604289
|
|||
|
2 0.474382 12.908595
|
|||
|
3 0.604248 16.442411
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -7.041277231158174
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.6043 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.3938 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.6062 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1132
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 1 | 1 | | 0.981847 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.065691 |
|
|||
|
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.069666 |
|
|||
|
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.058122 |
|
|||
|
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.076751 |
|
|||
|
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.062702 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9932
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197377
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032287
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.9086 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.273862 |
|
|||
|
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.364184 |
|
|||
|
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.201520 |
|
|||
|
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.364184 |
|
|||
|
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.443134 |
|
|||
|
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.233870 |
|
|||
|
| 3 2 1 1 | 4 2 1 1 | 4 2 | (-) 15 | -0.211692 |
|
|||
|
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.233870 |
|
|||
|
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.201520 |
|
|||
|
| 3 2 1 1 | 2 4 1 1 | 2 4 | (-) 35 | -0.211692 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9038
|
|||
|
|
|||
|
|
|||
|
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 : 16.4424 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.4400 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 99.5600 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0665
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 1 | 1 | | 0.020499 |
|
|||
|
| 4 1 | 2 1 | 2 | | -0.053695 |
|
|||
|
| 4 1 | 3 1 | 3 | | -0.033012 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.504288 |
|
|||
|
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.233503 |
|
|||
|
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.374024 |
|
|||
|
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.504288 |
|
|||
|
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.233503 |
|
|||
|
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | -0.374024 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9497
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.013266
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199560
|
|||
|
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= 0.474382
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.316202 8.604289
|
|||
|
2 0.474382 12.908595
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -7.171142588252398
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.6043 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.3938 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.6062 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1132
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 1 | 1 | | 0.981847 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.065691 |
|
|||
|
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.069666 |
|
|||
|
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.058122 |
|
|||
|
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.076751 |
|
|||
|
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.062702 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9932
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197377
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032287
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.9086 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.273862 |
|
|||
|
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.364184 |
|
|||
|
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.201520 |
|
|||
|
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.364184 |
|
|||
|
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.443134 |
|
|||
|
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.233870 |
|
|||
|
| 3 2 1 1 | 4 2 1 1 | 4 2 | (-) 15 | -0.211692 |
|
|||
|
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.233870 |
|
|||
|
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.201520 |
|
|||
|
| 3 2 1 1 | 2 4 1 1 | 2 4 | (-) 35 | -0.211692 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9038
|
|||
|
|
|||
|
|
|||
|
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= 0.316202
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.316202 8.604289
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -7.329322924334769
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.6043 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.3938 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 2.6062 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1132
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 1 | 1 | | 0.981847 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.065691 |
|
|||
|
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.069666 |
|
|||
|
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.058122 |
|
|||
|
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.076751 |
|
|||
|
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.062702 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9932
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197377
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032287
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -7.6060530335
|
|||
|
Total MP2 energy: -7.6354414782
|
|||
|
Total CC2 energy: -7.6355078172
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.1141690 | 3.10670 | 25057.196 | 96.88 |
|
|||
|
| ^1A1 | 2 | 0.2282473 | 6.21093 | 50094.494 | 95.77 |
|
|||
|
| ^1A1 | 3 | 0.2405606 | 6.54599 | 52796.955 | 95.63 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.0919004 | 2.50074 | 20169.801 | 99.57 |
|
|||
|
| ^3A1 | 2 | 0.2025352 | 5.51126 | 44451.345 | 99.23 |
|
|||
|
| ^3A1 | 3 | 0.2405230 | 6.54496 | 52788.695 | 98.94 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.1620916 | 4.41074 | 35575.003 | 95.61 |
|
|||
|
| ^1B1 | 2 | 0.2496712 | 6.79390 | 54796.504 | 95.45 |
|
|||
|
| ^1B1 | 3 | 0.3319708 | 9.03338 | 72859.165 | 95.84 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.1315577 | 3.57987 | 28873.581 | 99.54 |
|
|||
|
| ^3B1 | 2 | 0.2390348 | 6.50447 | 52462.064 | 98.88 |
|
|||
|
| ^3B1 | 3 | 0.3154533 | 8.58392 | 69233.998 | 99.20 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.1620916 | 4.41074 | 35575.003 | 95.61 |
|
|||
|
| ^1B2 | 2 | 0.2496712 | 6.79390 | 54796.504 | 95.45 |
|
|||
|
| ^1B2 | 3 | 0.3319708 | 9.03338 | 72859.165 | 95.84 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.1315577 | 3.57987 | 28873.581 | 99.54 |
|
|||
|
| ^3B2 | 2 | 0.2390348 | 6.50447 | 52462.064 | 98.88 |
|
|||
|
| ^3B2 | 3 | 0.3154533 | 8.58392 | 69233.998 | 99.20 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.3251204 | 8.84698 | 71355.683 | 95.24 |
|
|||
|
| ^1A2 | 2 | 0.6713228 | 18.26762 | 147338.328 | 0.08 |
|
|||
|
| ^1A2 | 3 | 0.7450611 | 20.27414 | 163522.017 | 70.98 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.3255887 | 8.85972 | 71458.468 | 99.19 |
|
|||
|
| ^3A2 | 2 | 0.6710597 | 18.26046 | 147280.586 | 0.00 |
|
|||
|
| ^3A2 | 3 | 0.7467759 | 20.32081 | 163898.363 | 97.65 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -7.5213388313
|
|||
|
2 ^1A1 -7.4072605050
|
|||
|
3 ^1A1 -7.3949471883
|
|||
|
1 ^3A1 -7.5436074405
|
|||
|
2 ^3A1 -7.4329725832
|
|||
|
3 ^3A1 -7.3949848235
|
|||
|
1 ^1B1 -7.4734161771
|
|||
|
2 ^1B1 -7.3858365725
|
|||
|
3 ^1B1 -7.3035370325
|
|||
|
1 ^3B1 -7.5039501005
|
|||
|
2 ^3B1 -7.3964730638
|
|||
|
3 ^3B1 -7.3200545076
|
|||
|
1 ^1B2 -7.4734161771
|
|||
|
2 ^1B2 -7.3858365725
|
|||
|
3 ^1B2 -7.3035370325
|
|||
|
1 ^3B2 -7.5039501005
|
|||
|
2 ^3B2 -7.3964730638
|
|||
|
3 ^3B2 -7.3200545076
|
|||
|
1 ^1A2 -7.3103874000
|
|||
|
2 ^1A2 -6.9641849944
|
|||
|
3 ^1A2 -6.8904466805
|
|||
|
1 ^3A2 -7.3099190778
|
|||
|
2 ^3A2 -6.9644480852
|
|||
|
3 ^3A2 -6.8887319202
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -7.6060530335
|
|||
|
Total RSTAR energy: -7.6355078172
|
|||
|
Total CCSD energy: -7.6455247414
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.1061871 | 2.88950 | 23305.383 | 90.64 |
|
|||
|
| ^1A1 | 2 | 0.2193743 | 5.96948 | 48147.087 | 89.77 |
|
|||
|
| ^1A1 | 3 | 0.2350595 | 6.39629 | 51589.593 | 90.82 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.0914744 | 2.48914 | 20076.300 | 98.84 |
|
|||
|
| ^3A1 | 2 | 0.1984682 | 5.40059 | 43558.728 | 97.93 |
|
|||
|
| ^3A1 | 3 | 0.2343015 | 6.37567 | 51423.226 | 97.41 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.1526913 | 4.15494 | 33511.857 | 89.08 |
|
|||
|
| ^1B1 | 2 | 0.2432170 | 6.61827 | 53379.971 | 89.91 |
|
|||
|
| ^1B1 | 3 | 0.3211772 | 8.73968 | 70490.242 | 89.08 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.1286212 | 3.49996 | 28229.085 | 98.32 |
|
|||
|
| ^3B1 | 2 | 0.2336931 | 6.35911 | 51289.715 | 97.46 |
|
|||
|
| ^3B1 | 3 | 0.3077760 | 8.37501 | 67549.030 | 97.53 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.1526913 | 4.15494 | 33511.857 | 89.08 |
|
|||
|
| ^1B2 | 2 | 0.2432170 | 6.61827 | 53379.971 | 89.91 |
|
|||
|
| ^1B2 | 3 | 0.3211772 | 8.73968 | 70490.242 | 89.08 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.1286212 | 3.49996 | 28229.085 | 98.32 |
|
|||
|
| ^3B2 | 2 | 0.2336931 | 6.35911 | 51289.715 | 97.46 |
|
|||
|
| ^3B2 | 3 | 0.3077760 | 8.37501 | 67549.030 | 97.53 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.3153704 | 8.58166 | 69215.800 | 88.60 |
|
|||
|
| ^1A2 | 2 | 0.4853596 | 13.20731 | 106524.115 | 2.52 |
|
|||
|
| ^1A2 | 3 | 0.6213439 | 16.90763 | 136369.215 | 2.67 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.3162018 | 8.60429 | 69398.276 | 97.39 |
|
|||
|
| ^3A2 | 2 | 0.4743822 | 12.90860 | 104114.847 | 0.00 |
|
|||
|
| ^3A2 | 3 | 0.6042475 | 16.44241 | 132616.998 | 0.44 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -7.5393376041
|
|||
|
2 ^1A1 -7.4261504706
|
|||
|
3 ^1A1 -7.4104652576
|
|||
|
1 ^3A1 -7.5540503871
|
|||
|
2 ^3A1 -7.4470565727
|
|||
|
3 ^3A1 -7.4112232812
|
|||
|
1 ^1B1 -7.4928334847
|
|||
|
2 ^1B1 -7.4023076935
|
|||
|
3 ^1B1 -7.3243475620
|
|||
|
1 ^3B1 -7.5169035665
|
|||
|
2 ^3B1 -7.4118316008
|
|||
|
3 ^3B1 -7.3377487124
|
|||
|
1 ^1B2 -7.4928334847
|
|||
|
2 ^1B2 -7.4023076935
|
|||
|
3 ^1B2 -7.3243475620
|
|||
|
1 ^3B2 -7.5169035665
|
|||
|
2 ^3B2 -7.4118316008
|
|||
|
3 ^3B2 -7.3377487124
|
|||
|
1 ^1A2 -7.3301543486
|
|||
|
2 ^1A2 -7.1601651582
|
|||
|
3 ^1A2 -7.0241808743
|
|||
|
1 ^3A2 -7.3293229276
|
|||
|
2 ^3A2 -7.1711425883
|
|||
|
3 ^3A2 -7.0412772312
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -7.6060530335
|
|||
|
Total RSTAR energy: -7.6455247414
|
|||
|
Total CC3 energy: -7.6455247416
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.1061871 | 2.88950 | 23305.383 | 90.64 |
|
|||
|
| ^1A1 | 2 | 0.2193743 | 5.96948 | 48147.087 | 89.77 |
|
|||
|
| ^1A1 | 3 | 0.2350595 | 6.39629 | 51589.594 | 90.82 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.0914744 | 2.48914 | 20076.300 | 98.84 |
|
|||
|
| ^3A1 | 2 | 0.1984682 | 5.40059 | 43558.728 | 97.93 |
|
|||
|
| ^3A1 | 3 | 0.2343015 | 6.37567 | 51423.227 | 97.41 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.1526913 | 4.15494 | 33511.857 | 89.08 |
|
|||
|
| ^1B1 | 2 | 0.2432170 | 6.61827 | 53379.972 | 89.91 |
|
|||
|
| ^1B1 | 3 | 0.3211772 | 8.73968 | 70490.243 | 89.08 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.1286212 | 3.49996 | 28229.085 | 98.32 |
|
|||
|
| ^3B1 | 2 | 0.2336931 | 6.35911 | 51289.716 | 97.46 |
|
|||
|
| ^3B1 | 3 | 0.3077760 | 8.37501 | 67549.031 | 97.53 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.1526913 | 4.15494 | 33511.857 | 89.08 |
|
|||
|
| ^1B2 | 2 | 0.2432170 | 6.61827 | 53379.972 | 89.91 |
|
|||
|
| ^1B2 | 3 | 0.3211772 | 8.73968 | 70490.243 | 89.08 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.1286212 | 3.49996 | 28229.085 | 98.32 |
|
|||
|
| ^3B2 | 2 | 0.2336931 | 6.35911 | 51289.716 | 97.46 |
|
|||
|
| ^3B2 | 3 | 0.3077760 | 8.37501 | 67549.031 | 97.53 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.3153704 | 8.58166 | 69215.800 | 88.60 |
|
|||
|
| ^1A2 | 2 | 0.4853596 | 13.20731 | 106524.115 | 2.52 |
|
|||
|
| ^1A2 | 3 | 0.6213439 | 16.90763 | 136369.215 | 2.67 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.3162018 | 8.60429 | 69398.277 | 97.39 |
|
|||
|
| ^3A2 | 2 | 0.4743822 | 12.90860 | 104114.847 | 0.00 |
|
|||
|
| ^3A2 | 3 | 0.6042475 | 16.44241 | 132616.998 | 0.44 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -7.5393376007
|
|||
|
2 ^1A1 -7.4261504678
|
|||
|
3 ^1A1 -7.4104652557
|
|||
|
1 ^3A1 -7.5540503867
|
|||
|
2 ^3A1 -7.4470565701
|
|||
|
3 ^3A1 -7.4112232777
|
|||
|
1 ^1B1 -7.4928334831
|
|||
|
2 ^1B1 -7.4023076921
|
|||
|
3 ^1B1 -7.3243475605
|
|||
|
1 ^3B1 -7.5169035643
|
|||
|
2 ^3B1 -7.4118315973
|
|||
|
3 ^3B1 -7.3377487091
|
|||
|
1 ^1B2 -7.4928334831
|
|||
|
2 ^1B2 -7.4023076921
|
|||
|
3 ^1B2 -7.3243475605
|
|||
|
1 ^3B2 -7.5169035643
|
|||
|
2 ^3B2 -7.4118315973
|
|||
|
3 ^3B2 -7.3377487091
|
|||
|
1 ^1A2 -7.3301543472
|
|||
|
2 ^1A2 -7.1601651582
|
|||
|
3 ^1A2 -7.0241808743
|
|||
|
1 ^3A2 -7.3293229243
|
|||
|
2 ^3A2 -7.1711425883
|
|||
|
3 ^3A2 -7.0412772312
|
|||
|
|
|||
|
1 a.u. = 27.21138 eV.
|
|||
|
1 a.u. = 219474.62934 cm-1.
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* END OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
CPU and wall time for CC : 277.444 44.522
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 17:25:51 2019
|
|||
|
Host name : nazare076.cluster
|
|||
|
|
|||
|
|
|||
|
.-------------------------------------.
|
|||
|
| End of Coupled Cluster Section (CC) |
|
|||
|
`-------------------------------------'
|
|||
|
|
|||
|
Total CPU time used in DALTON: 4 minutes 38 seconds
|
|||
|
Total wall time used in DALTON: 44.65 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 17:25:51 2019
|
|||
|
Host name : nazare076.cluster
|