8355 lines
338 KiB
Plaintext
8355 lines
338 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 16:44:13 2019
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Host name : nazare065.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/LIF/DZ-FC
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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Compilation information
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-----------------------
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Who compiled | blondel-a
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Host | jaws.cluster
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System | Linux-3.10.0-862.9.1.el7.x86_64
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CMake generator | Unix Makefiles
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Processor | x86_64
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64-bit integers | ON
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MPI | OFF
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Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/ifort
|
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Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
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| ibraries_2018.3.222/linux/bin/intel64/icc
|
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C compiler version | icc (ICC) 18.0.3 20180410
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C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
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| ibraries_2018.3.222/linux/bin/intel64/icpc
|
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C++ compiler version | icpc (ICC) 18.0.3 20180410
|
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Static linking | ON
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Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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Git branch | master
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Configuration time | 2018-07-26 15:11:23.544354
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Content of the .dal input file
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----------------------------------
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**DALTON INPUT
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.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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.DEROVL
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.DERHAM
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**WAVE FUNCTIONS
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.CC
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*CC INP
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.CC2
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.CCSD
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.CC3
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.FREEZE
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2 0
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*CCEXCI
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.NCCEXCI
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3 3 3 3
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3 3 3 3
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**END OF DALTON INPUT
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Content of the .mol file
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----------------------------
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BASIS
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cc-pVDZ
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CO/Scan
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Dalton Run w/o symmetry
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AtomTypes=2 Charge=0 Cartesian
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Charge=3.0 Atoms=1
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Li 0.0000000 0.0000000000 0.000
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Charge=9.0 Atoms=1
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F 0.00000000 0.0000000000 1.400
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*******************************************************************
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*********** Output from DALTON general input processing ***********
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*******************************************************************
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--------------------------------------------------------------------------------
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Overall default print level: 0
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Print level for DALTON.STAT: 1
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HERMIT 1- and 2-electron integral sections will be executed
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"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
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--------------------------------------------------------------------------------
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****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: CO/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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Atomic type no. 1
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--------------------
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Nuclear charge: 3.00000
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Number of symmetry independent centers: 1
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 3 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
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Atomic type no. 2
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--------------------
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Nuclear charge: 9.00000
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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 = 9 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
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SYMADD: Requested addition of symmetry
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--------------------------------------
|
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Symmetry test threshold: 5.00E-06
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@ The molecule is centered at center of mass and rotated
|
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@ so principal axes of inertia are along coordinate axes.
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|
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Symmetry class found: C(oo,v)
|
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|
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Symmetry Independent Centres
|
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----------------------------
|
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9 : 0.00000000 0.00000000 0.37757565 Isotope 1
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3 : 0.00000000 0.00000000 -1.02242435 Isotope 1
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|
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The following elements were found: X Y
|
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|
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|
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SYMGRP: Point group information
|
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|
-------------------------------
|
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|
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@ Full point group is: C(oo,v)
|
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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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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
|
|||
|
-----+--------------------
|
|||
|
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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F 18.998403
|
|||
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|
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Total mass: 26.014408 amu
|
|||
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Natural abundance: 92.500 %
|
|||
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|
|||
|
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
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|
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|
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Atoms and basis sets
|
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--------------------
|
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|
|||
|
Number of atom types : 2
|
|||
|
Total number of atoms: 2
|
|||
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|
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Basis set used is "cc-pVDZ" from the basis set library.
|
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|
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|
label atoms charge prim cont basis
|
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----------------------------------------------------------------------
|
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|
Li 1 3.0000 27 15 [9s4p1d|3s2p1d]
|
|||
|
F 1 9.0000 27 15 [9s4p1d|3s2p1d]
|
|||
|
----------------------------------------------------------------------
|
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|
total: 2 12.0000 54 30
|
|||
|
----------------------------------------------------------------------
|
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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 -1.0224243504
|
|||
|
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.3775756496
|
|||
|
|
|||
|
|
|||
|
Symmetry Coordinates
|
|||
|
--------------------
|
|||
|
|
|||
|
Number of coordinates in each symmetry: 2 2 2 0
|
|||
|
|
|||
|
Symmetry A1 ( 1)
|
|||
|
|
|||
|
1 Li z 3
|
|||
|
2 F z 6
|
|||
|
|
|||
|
Symmetry B1 ( 2)
|
|||
|
|
|||
|
3 Li x 1
|
|||
|
4 F x 4
|
|||
|
|
|||
|
Symmetry B2 ( 3)
|
|||
|
|
|||
|
5 Li y 2
|
|||
|
6 F y 5
|
|||
|
|
|||
|
|
|||
|
Interatomic separations (in Angstrom):
|
|||
|
--------------------------------------
|
|||
|
|
|||
|
Li F
|
|||
|
------ ------
|
|||
|
Li : 0.000000
|
|||
|
F : 0.740848 0.000000
|
|||
|
|
|||
|
|
|||
|
Max interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr)
|
|||
|
between atoms 2 and 1, "F " and "Li ".
|
|||
|
|
|||
|
Min YX interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr)
|
|||
|
|
|||
|
@ WARNING: Number of short HX and YX bond lengths: 0 1
|
|||
|
@ 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: F Li 0.740848
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Principal moments of inertia (u*A**2) and principal axes
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
IA 0.000000 0.000000 0.000000 1.000000
|
|||
|
IB 2.812233 0.000000 1.000000 0.000000
|
|||
|
IC 2.812233 1.000000 0.000000 0.000000
|
|||
|
|
|||
|
|
|||
|
Rotational constants
|
|||
|
--------------------
|
|||
|
|
|||
|
@ The molecule is linear.
|
|||
|
|
|||
|
B = 179707.34 MHz ( 5.994392 cm-1)
|
|||
|
|
|||
|
|
|||
|
@ Nuclear repulsion energy : 19.285714285714 Hartree
|
|||
|
|
|||
|
|
|||
|
Symmetry Orbitals
|
|||
|
-----------------
|
|||
|
|
|||
|
Number of orbitals in each symmetry: 16 6 6 2
|
|||
|
|
|||
|
|
|||
|
Symmetry A1 ( 1)
|
|||
|
|
|||
|
1 Li s 1
|
|||
|
2 Li s 2
|
|||
|
3 Li s 3
|
|||
|
4 Li pz 6
|
|||
|
5 Li pz 9
|
|||
|
6 Li dxx 10
|
|||
|
7 Li dyy 13
|
|||
|
8 Li dzz 15
|
|||
|
9 F s 16
|
|||
|
10 F s 17
|
|||
|
11 F s 18
|
|||
|
12 F pz 21
|
|||
|
13 F pz 24
|
|||
|
14 F dxx 25
|
|||
|
15 F dyy 28
|
|||
|
16 F dzz 30
|
|||
|
|
|||
|
|
|||
|
Symmetry B1 ( 2)
|
|||
|
|
|||
|
17 Li px 4
|
|||
|
18 Li px 7
|
|||
|
19 Li dxz 12
|
|||
|
20 F px 19
|
|||
|
21 F px 22
|
|||
|
22 F dxz 27
|
|||
|
|
|||
|
|
|||
|
Symmetry B2 ( 3)
|
|||
|
|
|||
|
23 Li py 5
|
|||
|
24 Li py 8
|
|||
|
25 Li dyz 14
|
|||
|
26 F py 20
|
|||
|
27 F py 23
|
|||
|
28 F dyz 29
|
|||
|
|
|||
|
|
|||
|
Symmetry A2 ( 4)
|
|||
|
|
|||
|
29 Li dxy 11
|
|||
|
30 F dxy 26
|
|||
|
|
|||
|
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 0.33090780 0.84108367 2.80555312
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Threshold for neglecting two-electron integrals: 1.00D-12
|
|||
|
HERMIT - Number of two-electron integrals written: 28697 ( 26.5% )
|
|||
|
HERMIT - Megabytes written: 0.330
|
|||
|
|
|||
|
Total CPU time used in HERMIT: 0.09 seconds
|
|||
|
Total wall time used in HERMIT: 0.04 seconds
|
|||
|
|
|||
|
|
|||
|
.----------------------------------.
|
|||
|
| End of Integral Section (HERMIT) |
|
|||
|
`----------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
.--------------------------------------------.
|
|||
|
| Starting in Wave Function Section (SIRIUS) |
|
|||
|
`--------------------------------------------'
|
|||
|
|
|||
|
NCCEXCI for singlet: 3 3 3 3
|
|||
|
NCCEXCI for triplet: 3 3 3 3
|
|||
|
|
|||
|
*** Output from Huckel module :
|
|||
|
|
|||
|
Using EWMO model: T
|
|||
|
Using EHT model: F
|
|||
|
Number of Huckel orbitals each symmetry: 6 2 2 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
|
|||
|
-26.387653 -3.002328 -1.323346 -0.491191 -0.179077
|
|||
|
-0.105605
|
|||
|
|
|||
|
Huckel EWMO eigenvalues for symmetry : 2
|
|||
|
-0.746151 -0.113849
|
|||
|
|
|||
|
Huckel EWMO eigenvalues for symmetry : 3
|
|||
|
-0.746151 -0.113849
|
|||
|
|
|||
|
**********************************************************************
|
|||
|
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
|||
|
**********************************************************************
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 16:44:13 2019
|
|||
|
Host name : nazare065.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 12
|
|||
|
@ 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 30 | 16 6 6 2
|
|||
|
@ Number of basis functions 30 | 16 6 6 2
|
|||
|
|
|||
|
** Automatic occupation of RHF orbitals **
|
|||
|
|
|||
|
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
|||
|
-- Initial occupation of symmetries is :
|
|||
|
@ Occupied SCF orbitals 6 | 4 1 1 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 12 electrons.
|
|||
|
|
|||
|
Iter Total energy Error norm Delta(E) SCF occupation
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
|
|||
|
Calculating AOSUPINT
|
|||
|
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
|||
|
Threshold for discarding integrals : 1.00D-12 )
|
|||
|
@ 1 -105.085442270 2.20D+00 -1.05D+02 4 1 1 0
|
|||
|
Virial theorem: -V/T = 1.923125
|
|||
|
@ MULPOP Li 0.52; F -0.52;
|
|||
|
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 2 -105.315229028 5.27D-01 -2.30D-01 4 1 1 0
|
|||
|
Virial theorem: -V/T = 1.940706
|
|||
|
@ MULPOP Li 0.48; F -0.48;
|
|||
|
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 3 -105.372081542 2.45D-01 -5.69D-02 4 1 1 0
|
|||
|
Virial theorem: -V/T = 1.941707
|
|||
|
@ MULPOP Li 0.45; F -0.45;
|
|||
|
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 4 -105.401950648 2.50D-01 -2.99D-02 4 1 1 0
|
|||
|
|
|||
|
Info: SCF gradient has been lower than now,
|
|||
|
therefore 1 old iterations are removed from DIIS.
|
|||
|
Virial theorem: -V/T = 1.949031
|
|||
|
@ MULPOP Li 0.35; F -0.35;
|
|||
|
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 5 -105.419066804 1.34D-01 -1.71D-02 4 1 1 0
|
|||
|
Virial theorem: -V/T = 1.947663
|
|||
|
@ MULPOP Li 0.33; F -0.33;
|
|||
|
5 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 6 -105.425964541 1.56D-01 -6.90D-03 4 1 1 0
|
|||
|
|
|||
|
Info: SCF gradient has been lower than now,
|
|||
|
therefore 1 old iterations are removed from DIIS.
|
|||
|
Virial theorem: -V/T = 1.952254
|
|||
|
@ MULPOP Li 0.26; F -0.26;
|
|||
|
6 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 7 -105.432443754 5.40D-02 -6.48D-03 4 1 1 0
|
|||
|
Virial theorem: -V/T = 1.952259
|
|||
|
@ MULPOP Li 0.20; F -0.20;
|
|||
|
7 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 8 -105.432612521 4.00D-02 -1.69D-04 4 1 1 0
|
|||
|
Virial theorem: -V/T = 1.953669
|
|||
|
@ MULPOP Li 0.19; F -0.19;
|
|||
|
8 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 9 -105.432801617 6.05D-03 -1.89D-04 4 1 1 0
|
|||
|
Virial theorem: -V/T = 1.953318
|
|||
|
@ MULPOP Li 0.18; F -0.18;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 10 -105.432817564 2.73D-03 -1.59D-05 4 1 1 0
|
|||
|
Virial theorem: -V/T = 1.953518
|
|||
|
@ MULPOP Li 0.18; F -0.18;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 11 -105.432818194 2.82D-04 -6.30D-07 4 1 1 0
|
|||
|
Virial theorem: -V/T = 1.953497
|
|||
|
@ MULPOP Li 0.18; F -0.18;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 12 -105.432818211 5.13D-05 -1.74D-08 4 1 1 0
|
|||
|
Virial theorem: -V/T = 1.953490
|
|||
|
@ MULPOP Li 0.18; F -0.18;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 13 -105.432818211 1.63D-05 -4.57D-10 4 1 1 0
|
|||
|
Virial theorem: -V/T = 1.953490
|
|||
|
@ MULPOP Li 0.18; F -0.18;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 14 -105.432818212 1.28D-06 -1.44D-11 4 1 1 0
|
|||
|
Virial theorem: -V/T = 1.953490
|
|||
|
@ MULPOP Li 0.18; F -0.18;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 15 -105.432818212 3.20D-07 -4.26D-13 4 1 1 0
|
|||
|
|
|||
|
@ *** DIIS converged in 15 iterations !
|
|||
|
@ Converged SCF energy, gradient: -105.432818211501 3.20D-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 : 12
|
|||
|
Orbital occupations : 4 1 1 0
|
|||
|
|
|||
|
Sym Hartree-Fock orbital energies
|
|||
|
|
|||
|
1 A1 -26.34156448 -3.03383283 -1.44303882 -0.28421426 0.03840437
|
|||
|
0.06766472 0.15604560 0.34720194 0.35721847 0.42083181
|
|||
|
0.73450411 1.88798385 2.45942204 3.82310632 4.60886053
|
|||
|
7.99251496
|
|||
|
|
|||
|
2 B1 -0.83809486 0.04870781 0.23839428 0.38892974 1.63337694
|
|||
|
3.66412756
|
|||
|
|
|||
|
3 B2 -0.83809486 0.04870781 0.23839428 0.38892974 1.63337694
|
|||
|
3.66412756
|
|||
|
|
|||
|
4 A2 0.35721847 3.82310632
|
|||
|
|
|||
|
E(LUMO) : 0.03840437 au (symmetry 1)
|
|||
|
- E(HOMO) : -0.28421426 au (symmetry 1)
|
|||
|
------------------------------------------
|
|||
|
gap : 0.32261863 au
|
|||
|
|
|||
|
--- Writing SIRIFC interface file
|
|||
|
|
|||
|
CPU and wall time for SCF : 0.042 0.010
|
|||
|
|
|||
|
|
|||
|
.-----------------------------------.
|
|||
|
| --- Final results from SIRIUS --- |
|
|||
|
`-----------------------------------'
|
|||
|
|
|||
|
|
|||
|
@ Spin multiplicity: 1
|
|||
|
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
|||
|
@ Total charge of molecule: 0
|
|||
|
|
|||
|
@ Final HF energy: -105.432818211501
|
|||
|
@ Nuclear repulsion: 19.285714285714
|
|||
|
@ Electronic energy: -124.718532497216
|
|||
|
|
|||
|
@ Final gradient norm: 0.000000319568
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 16:44:13 2019
|
|||
|
Host name : nazare065.cluster
|
|||
|
|
|||
|
|
|||
|
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
|||
|
|
|||
|
File label for MO orbitals: 9Oct19 FOCKDIIS
|
|||
|
|
|||
|
(Only coefficients > 0.0100 are printed.)
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 1 (A1 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 Li :s -0.0008 -0.8553 0.4518 -0.6961 0.2214 -0.3754 -0.0647
|
|||
|
2 Li :s -0.0026 -0.0039 0.0222 -0.5859 -0.0464 -0.4842 0.7184
|
|||
|
3 Li :s 0.0002 0.0096 0.0137 -0.2840 -0.6457 1.1853 -1.2740
|
|||
|
4 Li :pz -0.0004 -0.0118 -0.0603 0.3965 -0.1640 0.0725 -0.5448
|
|||
|
5 Li :pz 0.0001 0.0083 0.0216 -0.2292 0.8468 0.5874 0.4802
|
|||
|
6 Li :dxx 0.0005 -0.0023 -0.0146 0.1253 0.0049 0.0140 0.2623
|
|||
|
7 Li :dyy 0.0005 -0.0023 -0.0146 0.1253 0.0049 0.0140 0.2623
|
|||
|
8 Li :dzz 0.0005 0.0037 -0.0088 0.0335 0.0607 -0.1130 0.1257
|
|||
|
9 F :s -1.0012 0.0006 -0.0121 0.0607 -0.0219 0.0211 -0.0065
|
|||
|
10 F :s -0.0084 -0.3724 -0.9641 0.4411 -0.1143 0.0560 -0.0180
|
|||
|
11 F :s 0.0045 0.1948 0.0037 -0.2271 0.1669 -0.1660 0.2369
|
|||
|
12 F :pz 0.0019 0.2527 -0.1840 -0.9728 0.2979 -0.3765 -0.2856
|
|||
|
13 F :pz -0.0014 -0.1440 0.0123 0.1337 -0.0399 0.1063 -0.1452
|
|||
|
14 F :dxx 0.0011 0.0020 -0.0106 0.0195 -0.0103 0.0100 0.0045
|
|||
|
15 F :dyy 0.0011 0.0020 -0.0106 0.0195 -0.0103 0.0100 0.0045
|
|||
|
16 F :dzz 0.0008 -0.0227 0.0002 0.0154 0.0015 0.0010 -0.0063
|
|||
|
|
|||
|
Orbital 8 9 10 11 12 13 14
|
|||
|
1 Li :s 0.6297 -0.0000 -0.0213 1.4639 -0.8938 -2.4454 -0.0000
|
|||
|
2 Li :s 0.8508 -0.0000 0.3404 4.8173 -2.0313 -5.5776 -0.0000
|
|||
|
3 Li :s -0.7420 -0.0000 -0.3398 0.1636 -0.0778 0.4698 0.0000
|
|||
|
4 Li :pz 1.4107 -0.0000 0.6409 0.6716 0.6964 -0.7177 0.0000
|
|||
|
5 Li :pz -0.6998 0.0000 -0.1921 -0.2601 -0.1728 0.2797 -0.0000
|
|||
|
6 Li :dxx 0.1052 -0.4993 -0.2268 -1.2757 0.4300 1.0668 0.0466
|
|||
|
7 Li :dyy 0.1052 0.4993 -0.2268 -1.2757 0.4300 1.0668 -0.0466
|
|||
|
8 Li :dzz 0.0327 0.0000 0.7751 -1.0699 0.8753 1.0926 0.0000
|
|||
|
9 F :s -0.0263 -0.0000 0.0509 -0.0197 0.2513 -0.7123 -0.0000
|
|||
|
10 F :s -0.4164 -0.0000 0.0894 -0.2249 1.1306 -2.7329 -0.0000
|
|||
|
11 F :s -0.4471 0.0000 -0.7555 -0.6883 -1.4765 4.9881 0.0000
|
|||
|
12 F :pz 0.2656 -0.0000 -0.3669 0.1538 1.2085 0.3644 -0.0000
|
|||
|
13 F :pz -0.2156 0.0000 -0.2914 -0.2408 -2.1898 -1.1334 -0.0000
|
|||
|
14 F :dxx -0.0066 -0.0085 0.0151 0.0014 0.0820 -0.0599 -0.5014
|
|||
|
15 F :dyy -0.0066 0.0085 0.0151 0.0014 0.0820 -0.0599 0.5014
|
|||
|
16 F :dzz -0.0019 0.0000 0.0168 -0.0148 0.0052 -0.2738 0.0000
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 2 (B1 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6
|
|||
|
1 Li :px -0.0703 0.1215 1.4220 0.6080 -0.8096 0.1318
|
|||
|
2 Li :px 0.0223 -1.0703 -0.7665 -0.2521 0.2806 -0.0721
|
|||
|
3 Li :dxz 0.0119 0.0367 -0.1397 1.1369 -0.4247 -0.0335
|
|||
|
4 F :px -0.9666 0.0838 -0.2673 -0.1879 -1.3778 0.0929
|
|||
|
5 F :px -0.0141 -0.0260 -0.2294 -0.4277 2.1983 -0.1026
|
|||
|
6 F :dxz 0.0406 -0.0022 0.0063 0.0229 0.0177 1.0029
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 3 (B2 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6
|
|||
|
1 Li :py -0.0703 0.1215 1.4220 0.6080 -0.8096 0.1318
|
|||
|
2 Li :py 0.0223 -1.0703 -0.7665 -0.2521 0.2806 -0.0721
|
|||
|
3 Li :dyz 0.0119 0.0367 -0.1397 1.1369 -0.4247 -0.0335
|
|||
|
4 F :py -0.9666 0.0838 -0.2673 -0.1879 -1.3778 0.0929
|
|||
|
5 F :py -0.0141 -0.0260 -0.2294 -0.4277 2.1983 -0.1026
|
|||
|
6 F :dyz 0.0406 -0.0022 0.0063 0.0229 0.0177 1.0029
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 4 (A2 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2
|
|||
|
1 Li :dxy -0.9986 -0.0933
|
|||
|
2 F :dxy -0.0169 1.0028
|
|||
|
|
|||
|
Total CPU time used in SIRIUS : 0.07 seconds
|
|||
|
Total wall time used in SIRIUS : 0.02 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 16:44:13 2019
|
|||
|
Host name : nazare065.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 -26.3416
|
|||
|
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -3.0338
|
|||
|
In total frozen-core per symmetry-class: 2 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 : 34
|
|||
|
Number of t2 amplitudes : 1300
|
|||
|
Total number of amplitudes in ccsd : 1334
|
|||
|
|
|||
|
Iter. 1: Coupled cluster MP2 energy : -105.6865416722295663
|
|||
|
Iter. 1: Coupled cluster CC2 energy : -105.6837905882991038
|
|||
|
Iter. 2: Coupled cluster CC2 energy : -105.6934461257486930
|
|||
|
Iter. 3: Coupled cluster CC2 energy : -105.6972104190210473
|
|||
|
Iter. 4: Coupled cluster CC2 energy : -105.6972735705566180
|
|||
|
Iter. 5: Coupled cluster CC2 energy : -105.6966905332886597
|
|||
|
Iter. 6: Coupled cluster CC2 energy : -105.6969928690583629
|
|||
|
Iter. 7: Coupled cluster CC2 energy : -105.6970996911385328
|
|||
|
Iter. 8: Coupled cluster CC2 energy : -105.6970381721474581
|
|||
|
Iter. 9: Coupled cluster CC2 energy : -105.6970257827726982
|
|||
|
Iter. 10: Coupled cluster CC2 energy : -105.6970233716469494
|
|||
|
Iter. 11: Coupled cluster CC2 energy : -105.6970227147395036
|
|||
|
Iter. 12: Coupled cluster CC2 energy : -105.6970231276468866
|
|||
|
Iter. 13: Coupled cluster CC2 energy : -105.6970238313826940
|
|||
|
Iter. 14: Coupled cluster CC2 energy : -105.6970239758221339
|
|||
|
Iter. 15: Coupled cluster CC2 energy : -105.6970239500413271
|
|||
|
Iter. 16: Coupled cluster CC2 energy : -105.6970239873805468
|
|||
|
Iter. 17: Coupled cluster CC2 energy : -105.6970239810266321
|
|||
|
|
|||
|
CC2 energy converged to within 0.10D-07 is -105.697023981027
|
|||
|
Final 2-norm of the CC vector function: 1.94546973D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -105.4328182115
|
|||
|
|
|||
|
Total MP2 energy: -105.6865416722
|
|||
|
|
|||
|
Total CC2 energy: -105.6970239810
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 1334
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 13
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 14
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 15
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1342053978 3.6519146431
|
|||
|
2 0.1657293404 4.5097247570
|
|||
|
3 0.2024305495 5.5084154575
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -105.562818583208227
|
|||
|
@@ 1 2 -105.531294640607527
|
|||
|
@@ 1 3 -105.494593431555700
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.6519 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 87.8364 %
|
|||
|
|
|||
|
Double Excitation Contribution : 12.1636 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.6872
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 13 | | 0.803085 |
|
|||
|
| 1 1 | 2 2 | 14 | | 0.454260 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | -0.208928 |
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | 0.109221 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.085092 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 18 13 | 166 | 0.075771 |
|
|||
|
| 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | 0.126411 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9674
|
|||
|
|
|||
|
Printed all single excitations greater than 0.187442
|
|||
|
|
|||
|
Printed all double excitations greater than 0.069753
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.5097 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 88.9188 %
|
|||
|
|
|||
|
Double Excitation Contribution : 11.0812 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8327
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 13 | | -0.582160 |
|
|||
|
| 1 1 | 2 2 | 14 | | 0.679401 |
|
|||
|
| 1 1 | 4 2 | 16 | | 0.250344 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | 0.125150 |
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | -0.225074 |
|
|||
|
| 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | 0.132666 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9732
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188594
|
|||
|
|
|||
|
Printed all double excitations greater than 0.066577
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.5084 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.1231 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.8769 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8625
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 3 2 | 15 | | 0.918796 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | -0.073719 |
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.081356 |
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | -0.165342 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 15 14 | 119 | 0.141464 |
|
|||
|
| 1 1 1 1 | 3 3 2 2 | 15 15 | 120 | 0.111179 |
|
|||
|
| 1 1 1 1 | 4 3 2 2 | 16 15 | 135 | -0.068036 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9595
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188810
|
|||
|
|
|||
|
Printed all double excitations greater than 0.065960
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2634
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 13
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 14
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 15
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.0398532743 1.0844627602
|
|||
|
2 0.1403523224 3.8191809709
|
|||
|
3 0.1935416171 5.2665353029
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -105.657170706680859
|
|||
|
@@ 1 2 -105.556671658577102
|
|||
|
@@ 1 3 -105.503482363949473
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 1.0845 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3635 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1006 % / 0.5358 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.4947
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 13 | | 0.754922 |
|
|||
|
| 1 1 | 2 2 | 14 | | -0.358818 |
|
|||
|
| 1 1 | 3 2 | 15 | | -0.523621 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.038672 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.024787 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 18 13 | (-) 166 | 0.023675 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9877
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199363
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015956
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.8192 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.1633 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3127 % / 3.5240 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0064
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 13 | | 0.422450 |
|
|||
|
| 1 1 | 2 2 | 14 | | 0.870357 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.151349 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 15 14 | (-) 119 | 0.046757 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 16 14 | (-) 134 | -0.042478 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9813
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196126
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039175
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.2665 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.6383 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3257 % / 4.0361 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6826
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 13 | | 0.452675 |
|
|||
|
| 1 1 | 2 2 | 14 | | -0.235969 |
|
|||
|
| 1 1 | 3 2 | 15 | | 0.826630 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | 0.135512 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 15 14 | (-) 119 | -0.097945 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9858
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195590
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041770
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1176
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 6
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 7
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.207
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1312740855 3.5721495764
|
|||
|
2 0.2587478827 7.0408880493
|
|||
|
3 0.4037229514 10.9858603461
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -105.565749895560671
|
|||
|
@@ 2 2 -105.438276098339173
|
|||
|
@@ 2 3 -105.293301029582423
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.5721 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 83.0712 %
|
|||
|
|
|||
|
Double Excitation Contribution : 16.9288 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.2152
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 6 | | 0.884188 |
|
|||
|
| 2 1 | 2 2 | 7 | | -0.219338 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | -0.247659 |
|
|||
|
| 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.233420 |
|
|||
|
| 1 1 2 1 | 7 8 1 1 | 17 8 | 185 | 0.115935 |
|
|||
|
| 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.093308 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9838
|
|||
|
|
|||
|
Printed all single excitations greater than 0.182287
|
|||
|
|
|||
|
Printed all double excitations greater than 0.082289
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.0409 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 86.3659 %
|
|||
|
|
|||
|
Double Excitation Contribution : 13.6341 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.5168
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 6 | | 0.197502 |
|
|||
|
| 2 1 | 2 2 | 7 | | 0.904403 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 10 1 1 | 1 10 | 217 | -0.206597 |
|
|||
|
| 2 1 1 1 | 2 10 1 1 | 2 10 | 218 | 0.156133 |
|
|||
|
| 2 1 1 1 | 3 10 1 1 | 3 10 | 219 | 0.150612 |
|
|||
|
| 2 1 1 1 | 4 10 1 1 | 4 10 | 220 | -0.081051 |
|
|||
|
| 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.087945 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9803
|
|||
|
|
|||
|
Printed all single excitations greater than 0.185866
|
|||
|
|
|||
|
Printed all double excitations greater than 0.073849
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.9859 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 87.9062 %
|
|||
|
|
|||
|
Double Excitation Contribution : 12.0938 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.6961
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 3 2 | 8 | | 0.932049 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 2 1 | 1 11 1 1 | 11 11 | 251 | -0.190928 |
|
|||
|
| 1 1 2 1 | 2 11 1 1 | 12 11 | 252 | 0.172200 |
|
|||
|
| 1 1 2 1 | 3 11 1 1 | 13 11 | 253 | 0.111849 |
|
|||
|
| 1 1 2 1 | 4 11 1 1 | 14 11 | 254 | -0.072529 |
|
|||
|
| 1 1 2 1 | 6 11 1 1 | 16 11 | 256 | 0.080080 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9793
|
|||
|
|
|||
|
Printed all single excitations greater than 0.187517
|
|||
|
|
|||
|
Printed all double excitations greater than 0.069552
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2328
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 6
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 7
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1323828968 3.6023218667
|
|||
|
2 0.2509046839 6.8274637549
|
|||
|
3 0.4010099584 10.9120360510
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -105.564641084262973
|
|||
|
@@ 2 2 -105.446119297082262
|
|||
|
@@ 2 3 -105.296014022591649
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.6023 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.8006 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3099 % / 3.8895 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7763
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 6 | | 0.938155 |
|
|||
|
| 2 1 | 2 2 | 7 | | -0.277236 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | 0.115649 |
|
|||
|
| 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.107046 |
|
|||
|
| 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | -0.060412 |
|
|||
|
| 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | 0.049853 |
|
|||
|
| 1 1 2 1 | 10 8 1 1 | 20 8 | (-) 188 | -0.042408 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9949
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195756
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040985
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.8275 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.6737 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2530 % / 3.0733 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.3911
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 6 | | 0.234150 |
|
|||
|
| 2 1 | 2 2 | 7 | | 0.951984 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | 0.091254 |
|
|||
|
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.079788 |
|
|||
|
| 2 1 1 1 | 3 10 1 1 | 3 10 | (-) 219 | -0.046283 |
|
|||
|
| 2 1 1 1 | 4 10 1 1 | 4 10 | (-) 220 | 0.043450 |
|
|||
|
| 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | 0.047744 |
|
|||
|
| 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.047063 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9921
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196646
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036476
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.9120 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.0108 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2491 % / 2.7401 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6968
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 3 2 | 8 | | -0.981086 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 2 1 | 1 11 1 1 | 11 11 | (-) 251 | -0.092044 |
|
|||
|
| 1 1 2 1 | 2 11 1 1 | 12 11 | (-) 252 | 0.087648 |
|
|||
|
| 1 1 2 1 | 3 11 1 1 | 13 11 | (-) 253 | 0.051302 |
|
|||
|
| 1 1 2 1 | 4 11 1 1 | 14 11 | (-) 254 | -0.039180 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9914
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196988
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034579
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1176
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 6
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 7
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.207
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1312740855 3.5721495764
|
|||
|
2 0.2587478827 7.0408880493
|
|||
|
3 0.4037229514 10.9858603461
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -105.565749895560671
|
|||
|
@@ 3 2 -105.438276098339173
|
|||
|
@@ 3 3 -105.293301029582423
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.5721 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 83.0712 %
|
|||
|
|
|||
|
Double Excitation Contribution : 16.9288 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.2152
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 6 | | 0.884188 |
|
|||
|
| 3 1 | 2 2 | 7 | | -0.219338 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | -0.247659 |
|
|||
|
| 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.233420 |
|
|||
|
| 1 1 3 1 | 5 8 1 1 | 17 8 | 185 | 0.115935 |
|
|||
|
| 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.093308 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9838
|
|||
|
|
|||
|
Printed all single excitations greater than 0.182287
|
|||
|
|
|||
|
Printed all double excitations greater than 0.082289
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.0409 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 86.3659 %
|
|||
|
|
|||
|
Double Excitation Contribution : 13.6341 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.5168
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 6 | | 0.197502 |
|
|||
|
| 3 1 | 2 2 | 7 | | 0.904403 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 10 1 1 | 1 10 | 217 | -0.206597 |
|
|||
|
| 3 1 1 1 | 2 10 1 1 | 2 10 | 218 | 0.156133 |
|
|||
|
| 3 1 1 1 | 3 10 1 1 | 3 10 | 219 | 0.150612 |
|
|||
|
| 3 1 1 1 | 4 10 1 1 | 4 10 | 220 | -0.081051 |
|
|||
|
| 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.087945 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9803
|
|||
|
|
|||
|
Printed all single excitations greater than 0.185866
|
|||
|
|
|||
|
Printed all double excitations greater than 0.073849
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.9859 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 87.9062 %
|
|||
|
|
|||
|
Double Excitation Contribution : 12.0938 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.6961
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 3 2 | 8 | | 0.932049 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 2 1 | 1 11 1 1 | 11 11 | 251 | -0.190928 |
|
|||
|
| 4 1 2 1 | 2 11 1 1 | 12 11 | 252 | 0.172200 |
|
|||
|
| 1 1 3 1 | 1 11 1 1 | 13 11 | 253 | 0.111849 |
|
|||
|
| 1 1 3 1 | 2 11 1 1 | 14 11 | 254 | -0.072529 |
|
|||
|
| 1 1 3 1 | 4 11 1 1 | 16 11 | 256 | 0.080080 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9793
|
|||
|
|
|||
|
Printed all single excitations greater than 0.187517
|
|||
|
|
|||
|
Printed all double excitations greater than 0.069552
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2328
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 6
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 7
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1323828968 3.6023218667
|
|||
|
2 0.2509046839 6.8274637549
|
|||
|
3 0.4010099584 10.9120360510
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -105.564641084262973
|
|||
|
@@ 3 2 -105.446119297082262
|
|||
|
@@ 3 3 -105.296014022591649
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.6023 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.8006 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3099 % / 3.8895 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7763
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 6 | | 0.938155 |
|
|||
|
| 3 1 | 2 2 | 7 | | -0.277236 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | 0.115649 |
|
|||
|
| 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.107046 |
|
|||
|
| 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | -0.060412 |
|
|||
|
| 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | 0.049853 |
|
|||
|
| 1 1 3 1 | 8 8 1 1 | 20 8 | (-) 188 | -0.042408 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9949
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195756
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040985
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.8275 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.6737 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2530 % / 3.0733 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.3911
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 6 | | 0.234150 |
|
|||
|
| 3 1 | 2 2 | 7 | | 0.951984 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | 0.091254 |
|
|||
|
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.079788 |
|
|||
|
| 3 1 1 1 | 3 10 1 1 | 3 10 | (-) 219 | -0.046283 |
|
|||
|
| 3 1 1 1 | 4 10 1 1 | 4 10 | (-) 220 | 0.043450 |
|
|||
|
| 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | 0.047744 |
|
|||
|
| 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.047063 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9921
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196646
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036476
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.9120 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.0108 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2491 % / 2.7401 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6968
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 3 2 | 8 | | -0.981086 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 2 1 | 1 11 1 1 | 11 11 | (-) 251 | -0.092044 |
|
|||
|
| 4 1 2 1 | 2 11 1 1 | 12 11 | (-) 252 | 0.087648 |
|
|||
|
| 1 1 3 1 | 1 11 1 1 | 13 11 | (-) 253 | 0.051302 |
|
|||
|
| 1 1 3 1 | 2 11 1 1 | 14 11 | (-) 254 | -0.039180 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9914
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196988
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034579
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1066
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 3
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.140
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.164
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3643843006 9.9154012026
|
|||
|
2 0.5069739258 13.7954622800
|
|||
|
3 0.5082555144 13.8303360779
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -105.332639680468205
|
|||
|
@@ 4 2 -105.190050055202732
|
|||
|
@@ 4 3 -105.188768466674134
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.9154 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 87.1930 %
|
|||
|
|
|||
|
Double Excitation Contribution : 12.8070 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.6093
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 3 | | 0.933611 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 3 1 | 2 6 1 1 | 11 6 | 657 | -0.207479 |
|
|||
|
| 2 1 3 1 | 3 6 1 1 | 12 6 | 658 | 0.180224 |
|
|||
|
| 2 1 3 1 | 4 6 1 1 | 13 6 | 659 | 0.132563 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9822
|
|||
|
|
|||
|
Printed all single excitations greater than 0.186754
|
|||
|
|
|||
|
Printed all double excitations greater than 0.071574
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.7955 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 83.7097 %
|
|||
|
|
|||
|
Double Excitation Contribution : 16.2903 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.2669
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 10 | | 0.633326 |
|
|||
|
| 3 2 | 1 1 | 5 | | 0.631943 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 5 11 1 1 | 9 11 | 725 | -0.161199 |
|
|||
|
| 2 1 3 1 | 1 11 1 1 | 10 11 | 726 | 0.133290 |
|
|||
|
| 2 1 3 1 | 2 11 1 1 | 11 11 | 727 | 0.092906 |
|
|||
|
| 2 1 3 1 | 2 11 1 2 | 11 23 | 895 | -0.161547 |
|
|||
|
| 2 1 3 1 | 3 11 1 2 | 12 23 | 896 | 0.133588 |
|
|||
|
| 2 1 3 1 | 4 11 1 2 | 13 23 | 897 | 0.093123 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9516
|
|||
|
|
|||
|
Printed all single excitations greater than 0.182986
|
|||
|
|
|||
|
Printed all double excitations greater than 0.080723
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.8303 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 83.7209 %
|
|||
|
|
|||
|
Double Excitation Contribution : 16.2791 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.2678
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 10 | | -0.633016 |
|
|||
|
| 3 2 | 1 1 | 5 | | 0.633814 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 5 11 1 1 | 9 11 | 725 | -0.161988 |
|
|||
|
| 2 1 3 1 | 1 11 1 1 | 10 11 | 726 | 0.133952 |
|
|||
|
| 2 1 3 1 | 2 11 1 1 | 11 11 | 727 | 0.093312 |
|
|||
|
| 2 1 3 1 | 2 11 1 2 | 11 23 | 895 | 0.161785 |
|
|||
|
| 2 1 3 1 | 3 11 1 2 | 12 23 | 896 | -0.133788 |
|
|||
|
| 2 1 3 1 | 4 11 1 2 | 13 23 | 897 | -0.093203 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9529
|
|||
|
|
|||
|
Printed all single excitations greater than 0.182998
|
|||
|
|
|||
|
Printed all double excitations greater than 0.080695
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2118
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 3
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3675572002 10.0017401930
|
|||
|
2 0.5065316874 13.7834283614
|
|||
|
3 0.5088379388 13.8461846533
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -105.329466780853821
|
|||
|
@@ 4 2 -105.190492293587283
|
|||
|
@@ 4 3 -105.188186042225240
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.0017 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8363 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2628 % / 2.9009 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5325
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 3 | | 0.983902 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 2 7 1 1 | 2 7 | (-) 662 | -0.036603 |
|
|||
|
| 2 1 3 1 | 2 6 1 1 | 11 6 | (-) 657 | 0.099047 |
|
|||
|
| 2 1 3 1 | 3 6 1 1 | 12 6 | (-) 658 | -0.087509 |
|
|||
|
| 2 1 3 1 | 4 6 1 1 | 13 6 | (-) 659 | -0.057175 |
|
|||
|
| 2 1 3 1 | 5 6 1 1 | 14 6 | (-) 660 | 0.042500 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9960
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196811
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035574
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.7834 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.5295 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 3.0885 % / 4.3820 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.5194
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 10 | | -0.662706 |
|
|||
|
| 3 2 | 1 1 | 5 | | -0.662062 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 5 11 1 1 | 9 11 | (+) 725 | 0.073753 |
|
|||
|
| 3 1 2 1 | 5 11 1 1 | 9 11 | (-) 725 | -0.084259 |
|
|||
|
| 2 1 3 1 | 1 11 1 1 | 10 11 | (+) 726 | -0.060425 |
|
|||
|
| 2 1 3 1 | 1 11 1 1 | 10 11 | (-) 726 | 0.069671 |
|
|||
|
| 2 1 3 1 | 2 11 1 2 | 11 23 | (+) 895 | 0.073822 |
|
|||
|
| 2 1 3 1 | 2 11 1 2 | 11 23 | (-) 895 | -0.084338 |
|
|||
|
| 2 1 3 1 | 3 11 1 2 | 12 23 | (+) 896 | -0.060485 |
|
|||
|
| 2 1 3 1 | 3 11 1 2 | 12 23 | (-) 896 | 0.069740 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9590
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192385
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.054664
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.8462 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.3902 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 3.1460 % / 4.4638 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.4844
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 10 | | 0.665378 |
|
|||
|
| 3 2 | 1 1 | 5 | | -0.665925 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 5 11 1 1 | 9 11 | (+) 725 | 0.074595 |
|
|||
|
| 3 1 2 1 | 5 11 1 1 | 9 11 | (-) 725 | -0.085154 |
|
|||
|
| 2 1 3 1 | 1 11 1 1 | 10 11 | (+) 726 | -0.061146 |
|
|||
|
| 2 1 3 1 | 1 11 1 1 | 10 11 | (-) 726 | 0.070435 |
|
|||
|
| 2 1 3 1 | 2 11 1 2 | 11 23 | (+) 895 | -0.074533 |
|
|||
|
| 2 1 3 1 | 2 11 1 2 | 11 23 | (-) 895 | 0.085084 |
|
|||
|
| 2 1 3 1 | 3 11 1 2 | 12 23 | (+) 896 | 0.061097 |
|
|||
|
| 2 1 3 1 | 3 11 1 2 | 12 23 | (-) 896 | -0.070378 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9639
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192240
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.055172
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 34
|
|||
|
Number of t2 amplitudes : 1300
|
|||
|
Total number of amplitudes in ccsd : 1334
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -105.6970239810266321
|
|||
|
Iter. 1: Coupled cluster CCSD energy : -105.6683118328962792
|
|||
|
Iter. 2: Coupled cluster CCSD energy : -105.6765445023771832
|
|||
|
Iter. 3: Coupled cluster CCSD energy : -105.6823065193466391
|
|||
|
Iter. 4: Coupled cluster CCSD energy : -105.6844828266110454
|
|||
|
Iter. 5: Coupled cluster CCSD energy : -105.6855038745355415
|
|||
|
Iter. 6: Coupled cluster CCSD energy : -105.6858898954626937
|
|||
|
Iter. 7: Coupled cluster CCSD energy : -105.6859146114771448
|
|||
|
Iter. 8: Coupled cluster CCSD energy : -105.6859481660567184
|
|||
|
Iter. 9: Coupled cluster CCSD energy : -105.6859535078777981
|
|||
|
Iter. 10: Coupled cluster CCSD energy : -105.6859552203482622
|
|||
|
Iter. 11: Coupled cluster CCSD energy : -105.6859590202983270
|
|||
|
Iter. 12: Coupled cluster CCSD energy : -105.6859610979607851
|
|||
|
Iter. 13: Coupled cluster CCSD energy : -105.6859619004154354
|
|||
|
Iter. 14: Coupled cluster CCSD energy : -105.6859620250897080
|
|||
|
Iter. 15: Coupled cluster CCSD energy : -105.6859621978813379
|
|||
|
Iter. 16: Coupled cluster CCSD energy : -105.6859623796298706
|
|||
|
Iter. 17: Coupled cluster CCSD energy : -105.6859623580893413
|
|||
|
Iter. 18: Coupled cluster CCSD energy : -105.6859623807400794
|
|||
|
Iter. 19: Coupled cluster CCSD energy : -105.6859623860391935
|
|||
|
|
|||
|
CCSD energy converged to within 0.10D-07 is -105.685962386039
|
|||
|
Final 2-norm of the CC vector function: 7.51739724D-08
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -105.4328182115
|
|||
|
|
|||
|
Total RSTAR energy: -105.6970239810
|
|||
|
|
|||
|
Total CCSD energy: -105.6859623860
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 1334
|
|||
|
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 0.1399466025 3.8081407693
|
|||
|
2 0.1640136846 4.4630393886
|
|||
|
3 0.2082255685 5.6661059460
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -105.546015783545769
|
|||
|
@@ 1 2 -105.521948701391537
|
|||
|
@@ 1 3 -105.477736817568044
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.8081 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 77.5172 %
|
|||
|
|
|||
|
Double Excitation Contribution : 22.4828 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.8568
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 13 | | 0.797610 |
|
|||
|
| 1 1 | 2 2 | 14 | | 0.220291 |
|
|||
|
| 1 1 | 3 2 | 15 | | -0.270454 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | -0.270891 |
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.134664 |
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | 0.308167 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9718
|
|||
|
|
|||
|
Printed all single excitations greater than 0.176088
|
|||
|
|
|||
|
Printed all double excitations greater than 0.094832
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.4630 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 79.3362 %
|
|||
|
|
|||
|
Double Excitation Contribution : 20.6638 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.9594
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 2 | 14 | | 0.808499 |
|
|||
|
| 1 1 | 4 2 | 16 | | 0.266793 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | -0.284854 |
|
|||
|
| 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | 0.192716 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 15 14 | 119 | 0.222009 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9447
|
|||
|
|
|||
|
Printed all single excitations greater than 0.178142
|
|||
|
|
|||
|
Printed all double excitations greater than 0.090915
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.6661 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 82.4897 %
|
|||
|
|
|||
|
Double Excitation Contribution : 17.5103 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.1705
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 13 | | 0.319292 |
|
|||
|
| 1 1 | 3 2 | 15 | | 0.833862 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | -0.108835 |
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.124786 |
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | -0.186888 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 15 14 | 119 | 0.162436 |
|
|||
|
| 1 1 1 1 | 3 3 2 2 | 15 15 | 120 | 0.218474 |
|
|||
|
| 1 1 1 1 | 4 3 2 2 | 16 15 | 135 | -0.091387 |
|
|||
|
| 1 1 1 1 | 6 3 2 2 | 18 15 | 168 | 0.093656 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9751
|
|||
|
|
|||
|
Printed all single excitations greater than 0.181648
|
|||
|
|
|||
|
Printed all double excitations greater than 0.083691
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2634
|
|||
|
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 0.0302061073 0.8219499907
|
|||
|
2 0.1452876991 3.9534794021
|
|||
|
3 0.2006823168 5.4608436258
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -105.655756278759540
|
|||
|
@@ 1 2 -105.540674686904339
|
|||
|
@@ 1 3 -105.485280069270047
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 0.8219 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4838 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0611 % / 0.4551 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.8823
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 13 | | 0.720567 |
|
|||
|
| 1 1 | 2 2 | 14 | | -0.396007 |
|
|||
|
| 1 1 | 3 2 | 15 | | -0.542127 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.022137 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.023866 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 18 13 | (-) 166 | 0.023689 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9857
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199483
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014370
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.9535 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.5016 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0657 % / 5.4327 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1457
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 13 | | 0.408694 |
|
|||
|
| 1 1 | 2 2 | 14 | | 0.860589 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.177348 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 15 14 | (-) 119 | 0.104512 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 16 14 | (-) 134 | -0.060724 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9766
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194424
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046897
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.4608 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.6818 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0494 % / 6.2688 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.8506
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 13 | | 0.497740 |
|
|||
|
| 1 1 | 3 2 | 15 | | 0.801000 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | 0.194887 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 15 14 | (-) 119 | -0.114305 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9697
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193579
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.050272
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1176
|
|||
|
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 0.1414615074 3.8493634277
|
|||
|
2 0.2545472124 6.9265819967
|
|||
|
3 0.4005645088 10.8999147488
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -105.544500878679344
|
|||
|
@@ 2 2 -105.431415173622000
|
|||
|
@@ 2 3 -105.285397877277134
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.8494 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 78.3368 %
|
|||
|
|
|||
|
Double Excitation Contribution : 21.6632 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.9016
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 6 | | 0.834190 |
|
|||
|
| 2 1 | 2 2 | 7 | | -0.293954 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.102472 |
|
|||
|
| 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | -0.271956 |
|
|||
|
| 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.207743 |
|
|||
|
| 1 1 2 1 | 7 8 1 1 | 17 8 | 185 | 0.213575 |
|
|||
|
| 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.095785 |
|
|||
|
| 1 1 2 1 | 10 8 1 1 | 20 8 | 188 | 0.102924 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9876
|
|||
|
|
|||
|
Printed all single excitations greater than 0.177016
|
|||
|
|
|||
|
Printed all double excitations greater than 0.093088
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.9266 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 78.1327 %
|
|||
|
|
|||
|
Double Excitation Contribution : 21.8673 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.8902
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 6 | | 0.294615 |
|
|||
|
| 2 1 | 2 2 | 7 | | 0.829101 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 10 1 1 | 1 10 | 217 | -0.276268 |
|
|||
|
| 2 1 1 1 | 2 10 1 1 | 2 10 | 218 | 0.192785 |
|
|||
|
| 2 1 1 1 | 3 10 1 1 | 3 10 | 219 | 0.231611 |
|
|||
|
| 2 1 1 1 | 4 10 1 1 | 4 10 | 220 | -0.096118 |
|
|||
|
| 2 1 1 1 | 1 10 2 1 | 6 10 | 222 | 0.096510 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9797
|
|||
|
|
|||
|
Printed all single excitations greater than 0.176785
|
|||
|
|
|||
|
Printed all double excitations greater than 0.093525
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.8999 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 80.3614 %
|
|||
|
|
|||
|
Double Excitation Contribution : 19.6386 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.0229
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 3 2 | 8 | | 0.891199 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 2 1 | 1 11 1 1 | 11 11 | 251 | -0.271411 |
|
|||
|
| 1 1 2 1 | 2 11 1 1 | 12 11 | 252 | 0.205588 |
|
|||
|
| 1 1 2 1 | 3 11 1 1 | 13 11 | 253 | 0.213721 |
|
|||
|
| 1 1 2 1 | 6 11 1 1 | 16 11 | 256 | 0.107419 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9836
|
|||
|
|
|||
|
Printed all single excitations greater than 0.179289
|
|||
|
|
|||
|
Printed all double excitations greater than 0.088631
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2328
|
|||
|
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 0.1372156966 3.7338290386
|
|||
|
2 0.2477581379 6.7418418803
|
|||
|
3 0.3948008582 10.7430778397
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -105.548746689482371
|
|||
|
@@ 2 2 -105.438204248183396
|
|||
|
@@ 2 3 -105.291161527808981
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.7338 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.0859 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0561 % / 5.8580 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9886
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 6 | | 0.897504 |
|
|||
|
| 2 1 | 2 2 | 7 | | -0.366116 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.053530 |
|
|||
|
| 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | 0.139938 |
|
|||
|
| 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.105766 |
|
|||
|
| 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | -0.110842 |
|
|||
|
| 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | 0.051524 |
|
|||
|
| 1 1 2 1 | 10 8 1 1 | 20 8 | (-) 188 | -0.055374 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9956
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193996
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048638
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.7418 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.1248 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0485 % / 5.8267 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0026
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 6 | | 0.352428 |
|
|||
|
| 2 1 | 2 2 | 7 | | 0.899971 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | 0.138442 |
|
|||
|
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.100150 |
|
|||
|
| 2 1 1 1 | 3 10 1 1 | 3 10 | (-) 219 | -0.107488 |
|
|||
|
| 2 1 1 1 | 4 10 1 1 | 4 10 | (-) 220 | 0.050481 |
|
|||
|
| 2 1 1 1 | 1 10 2 1 | 6 10 | (-) 222 | -0.051849 |
|
|||
|
| 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | 0.058494 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9917
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194036
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048477
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.7431 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.5336 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0539 % / 5.4125 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1586
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 3 2 | 8 | | -0.967385 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 2 1 | 1 11 1 1 | 11 11 | (-) 251 | -0.143186 |
|
|||
|
| 1 1 2 1 | 2 11 1 1 | 12 11 | (-) 252 | 0.108212 |
|
|||
|
| 1 1 2 1 | 3 11 1 1 | 13 11 | (-) 253 | 0.112050 |
|
|||
|
| 1 1 2 1 | 4 11 1 1 | 14 11 | (-) 254 | -0.048937 |
|
|||
|
| 1 1 2 1 | 6 11 1 1 | 16 11 | (-) 256 | 0.053857 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9929
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194457
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046761
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1176
|
|||
|
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 0.1414615074 3.8493634277
|
|||
|
2 0.2545472124 6.9265819967
|
|||
|
3 0.4005645088 10.8999147488
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -105.544500878679330
|
|||
|
@@ 3 2 -105.431415173622000
|
|||
|
@@ 3 3 -105.285397877277134
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.8494 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 78.3368 %
|
|||
|
|
|||
|
Double Excitation Contribution : 21.6632 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.9016
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 6 | | 0.834190 |
|
|||
|
| 3 1 | 2 2 | 7 | | -0.293954 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.102472 |
|
|||
|
| 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | -0.271956 |
|
|||
|
| 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.207743 |
|
|||
|
| 1 1 3 1 | 5 8 1 1 | 17 8 | 185 | 0.213575 |
|
|||
|
| 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.095785 |
|
|||
|
| 1 1 3 1 | 8 8 1 1 | 20 8 | 188 | 0.102924 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9876
|
|||
|
|
|||
|
Printed all single excitations greater than 0.177016
|
|||
|
|
|||
|
Printed all double excitations greater than 0.093088
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.9266 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 78.1327 %
|
|||
|
|
|||
|
Double Excitation Contribution : 21.8673 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.8902
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 6 | | 0.294615 |
|
|||
|
| 3 1 | 2 2 | 7 | | 0.829101 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 10 1 1 | 1 10 | 217 | -0.276268 |
|
|||
|
| 3 1 1 1 | 2 10 1 1 | 2 10 | 218 | 0.192785 |
|
|||
|
| 3 1 1 1 | 3 10 1 1 | 3 10 | 219 | 0.231611 |
|
|||
|
| 3 1 1 1 | 4 10 1 1 | 4 10 | 220 | -0.096118 |
|
|||
|
| 3 1 1 1 | 1 10 2 1 | 6 10 | 222 | 0.096510 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9797
|
|||
|
|
|||
|
Printed all single excitations greater than 0.176785
|
|||
|
|
|||
|
Printed all double excitations greater than 0.093525
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.8999 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 80.3614 %
|
|||
|
|
|||
|
Double Excitation Contribution : 19.6386 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.0229
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 3 2 | 8 | | 0.891199 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 2 1 | 1 11 1 1 | 11 11 | 251 | -0.271411 |
|
|||
|
| 4 1 2 1 | 2 11 1 1 | 12 11 | 252 | 0.205588 |
|
|||
|
| 1 1 3 1 | 1 11 1 1 | 13 11 | 253 | 0.213721 |
|
|||
|
| 1 1 3 1 | 4 11 1 1 | 16 11 | 256 | 0.107419 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9836
|
|||
|
|
|||
|
Printed all single excitations greater than 0.179289
|
|||
|
|
|||
|
Printed all double excitations greater than 0.088631
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2328
|
|||
|
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 0.1372156966 3.7338290386
|
|||
|
2 0.2477581379 6.7418418803
|
|||
|
3 0.3948008582 10.7430778397
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -105.548746689482371
|
|||
|
@@ 3 2 -105.438204248183396
|
|||
|
@@ 3 3 -105.291161527808981
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.7338 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.0859 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0561 % / 5.8580 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9886
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 6 | | 0.897504 |
|
|||
|
| 3 1 | 2 2 | 7 | | -0.366116 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.053530 |
|
|||
|
| 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | 0.139938 |
|
|||
|
| 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.105766 |
|
|||
|
| 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | -0.110842 |
|
|||
|
| 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | 0.051524 |
|
|||
|
| 1 1 3 1 | 8 8 1 1 | 20 8 | (-) 188 | -0.055374 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9956
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193996
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048638
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.7418 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.1248 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0485 % / 5.8267 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0026
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 6 | | 0.352428 |
|
|||
|
| 3 1 | 2 2 | 7 | | 0.899971 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | 0.138442 |
|
|||
|
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.100150 |
|
|||
|
| 3 1 1 1 | 3 10 1 1 | 3 10 | (-) 219 | -0.107488 |
|
|||
|
| 3 1 1 1 | 4 10 1 1 | 4 10 | (-) 220 | 0.050481 |
|
|||
|
| 3 1 1 1 | 1 10 2 1 | 6 10 | (-) 222 | -0.051849 |
|
|||
|
| 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | 0.058494 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9917
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194036
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048477
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.7431 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.5336 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0539 % / 5.4125 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1586
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 3 2 | 8 | | -0.967385 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 2 1 | 1 11 1 1 | 11 11 | (-) 251 | -0.143186 |
|
|||
|
| 4 1 2 1 | 2 11 1 1 | 12 11 | (-) 252 | 0.108212 |
|
|||
|
| 1 1 3 1 | 1 11 1 1 | 13 11 | (-) 253 | 0.112050 |
|
|||
|
| 1 1 3 1 | 2 11 1 1 | 14 11 | (-) 254 | -0.048937 |
|
|||
|
| 1 1 3 1 | 4 11 1 1 | 16 11 | (-) 256 | 0.053857 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9929
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194457
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046761
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1066
|
|||
|
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 0.3601380790 9.7998556357
|
|||
|
2 0.6177945846 16.8110458041
|
|||
|
3 0.6209238168 16.8961965441
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -105.325824307061495
|
|||
|
@@ 4 2 -105.068167801448780
|
|||
|
@@ 4 3 -105.065038569237132
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.7999 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 79.4461 %
|
|||
|
|
|||
|
Double Excitation Contribution : 20.5539 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.9660
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 3 | | 0.891121 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 2 7 1 1 | 2 7 | 662 | 0.103451 |
|
|||
|
| 2 1 3 1 | 2 6 1 1 | 11 6 | 657 | -0.282009 |
|
|||
|
| 2 1 3 1 | 3 6 1 1 | 12 6 | 658 | 0.206950 |
|
|||
|
| 2 1 3 1 | 4 6 1 1 | 13 6 | 659 | 0.226674 |
|
|||
|
| 2 1 3 1 | 5 6 1 1 | 14 6 | 660 | -0.095360 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9938
|
|||
|
|
|||
|
Printed all single excitations greater than 0.178265
|
|||
|
|
|||
|
Printed all double excitations greater than 0.090673
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.8110 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.0921 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.9079 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0155
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 10 | | 0.606691 |
|
|||
|
| 2 3 | 2 1 | 11 | | -0.277551 |
|
|||
|
| 3 2 | 1 1 | 5 | | 0.606691 |
|
|||
|
| 3 2 | 2 1 | 6 | | -0.277551 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 5 11 1 1 | 9 11 | 725 | -0.088198 |
|
|||
|
| 2 1 3 1 | 1 11 1 1 | 10 11 | 726 | 0.075562 |
|
|||
|
| 2 1 3 1 | 2 11 1 1 | 11 11 | 727 | 0.066425 |
|
|||
|
| 2 1 3 1 | 2 11 1 2 | 11 23 | 895 | -0.088198 |
|
|||
|
| 2 1 3 1 | 3 11 1 2 | 12 23 | 896 | 0.075562 |
|
|||
|
| 2 1 3 1 | 4 11 1 2 | 13 23 | 897 | 0.066425 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9623
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189834
|
|||
|
|
|||
|
Printed all double excitations greater than 0.062954
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.8962 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.1569 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.8431 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2106
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 10 | | -0.613245 |
|
|||
|
| 2 3 | 2 1 | 11 | | 0.273019 |
|
|||
|
| 3 2 | 1 1 | 5 | | 0.613245 |
|
|||
|
| 3 2 | 2 1 | 6 | | -0.273019 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 5 11 1 1 | 9 11 | 725 | -0.088782 |
|
|||
|
| 2 1 3 1 | 1 11 1 1 | 10 11 | 726 | 0.076071 |
|
|||
|
| 2 1 3 1 | 2 11 1 1 | 11 11 | 727 | 0.066799 |
|
|||
|
| 2 1 3 1 | 2 11 1 2 | 11 23 | 895 | 0.088782 |
|
|||
|
| 2 1 3 1 | 3 11 1 2 | 12 23 | 896 | -0.076071 |
|
|||
|
| 2 1 3 1 | 4 11 1 2 | 13 23 | 897 | -0.066799 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9682
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190952
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059475
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2118
|
|||
|
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 0.3606824465 9.8146686302
|
|||
|
2 0.6161277553 16.7656890721
|
|||
|
3 0.6212249888 16.9043918501
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -105.325279939514942
|
|||
|
@@ 4 2 -105.069834630732245
|
|||
|
@@ 4 3 -105.064737397274271
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.8147 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.1909 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0485 % / 5.7606 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0267
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 3 | | 0.970325 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 2 7 1 1 | 2 7 | (-) 662 | -0.056273 |
|
|||
|
| 2 1 3 1 | 2 6 1 1 | 11 6 | (-) 657 | 0.149683 |
|
|||
|
| 2 1 3 1 | 3 6 1 1 | 12 6 | (-) 658 | -0.109898 |
|
|||
|
| 2 1 3 1 | 4 6 1 1 | 13 6 | (-) 659 | -0.119055 |
|
|||
|
| 2 1 3 1 | 5 6 1 1 | 14 6 | (-) 660 | 0.052349 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9980
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194104
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048204
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.7657 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.3146 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4834 % / 2.2019 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.0199
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 10 | | -0.619309 |
|
|||
|
| 2 3 | 2 1 | 11 | | 0.305957 |
|
|||
|
| 3 2 | 1 1 | 5 | | -0.619310 |
|
|||
|
| 3 2 | 2 1 | 6 | | 0.305957 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 5 11 1 1 | 9 11 | (-) 725 | -0.046992 |
|
|||
|
| 2 1 3 1 | 1 11 1 1 | 10 11 | (-) 726 | 0.040349 |
|
|||
|
| 2 1 3 1 | 2 11 1 1 | 11 11 | (-) 727 | 0.035483 |
|
|||
|
| 2 1 3 1 | 2 11 1 2 | 11 23 | (-) 895 | -0.046992 |
|
|||
|
| 2 1 3 1 | 3 11 1 2 | 12 23 | (-) 896 | 0.040349 |
|
|||
|
| 2 1 3 1 | 4 11 1 2 | 13 23 | (-) 897 | 0.035483 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9821
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197296
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032774
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.9044 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9225 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5070 % / 2.5705 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6120
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 10 | | 0.632277 |
|
|||
|
| 2 3 | 2 1 | 11 | | -0.280462 |
|
|||
|
| 3 2 | 1 1 | 5 | | -0.632276 |
|
|||
|
| 3 2 | 2 1 | 6 | | 0.280462 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 5 11 1 1 | 9 11 | (-) 725 | -0.047984 |
|
|||
|
| 2 1 3 1 | 1 11 1 1 | 10 11 | (-) 726 | 0.041253 |
|
|||
|
| 2 1 3 1 | 2 11 1 1 | 11 11 | (-) 727 | 0.036113 |
|
|||
|
| 2 1 3 1 | 2 11 1 2 | 11 23 | (-) 895 | 0.047984 |
|
|||
|
| 2 1 3 1 | 3 11 1 2 | 12 23 | (-) 896 | -0.041253 |
|
|||
|
| 2 1 3 1 | 4 11 1 2 | 13 23 | (-) 897 | -0.036113 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9836
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196898
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035086
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 34
|
|||
|
Number of t2 amplitudes : 1300
|
|||
|
Total number of amplitudes in ccsd : 1334
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -105.6859623860391935
|
|||
|
Iter. 1: Coupled cluster CC3 energy : -105.6967854098499799
|
|||
|
Iter. 2: Coupled cluster CC3 energy : -105.6945886579740517
|
|||
|
Iter. 3: Coupled cluster CC3 energy : -105.6951311488715817
|
|||
|
Iter. 4: Coupled cluster CC3 energy : -105.6956614123318587
|
|||
|
Iter. 5: Coupled cluster CC3 energy : -105.6958283282763773
|
|||
|
Iter. 6: Coupled cluster CC3 energy : -105.6958554948312212
|
|||
|
Iter. 7: Coupled cluster CC3 energy : -105.6958912898440417
|
|||
|
Iter. 8: Coupled cluster CC3 energy : -105.6958988974791822
|
|||
|
Iter. 9: Coupled cluster CC3 energy : -105.6958955230226138
|
|||
|
Iter. 10: Coupled cluster CC3 energy : -105.6958963022199214
|
|||
|
Iter. 11: Coupled cluster CC3 energy : -105.6958959691654769
|
|||
|
Iter. 12: Coupled cluster CC3 energy : -105.6958956550785018
|
|||
|
Iter. 13: Coupled cluster CC3 energy : -105.6958956836177492
|
|||
|
Iter. 14: Coupled cluster CC3 energy : -105.6958956707599242
|
|||
|
Iter. 15: Coupled cluster CC3 energy : -105.6958956803031384
|
|||
|
|
|||
|
CC3 energy converged to within 0.10D-07 is -105.695895680303
|
|||
|
Final 2-norm of the CC vector function: 1.10786529D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -105.4328182115
|
|||
|
|
|||
|
Total RSTAR energy: -105.6859623860
|
|||
|
|
|||
|
Total CC3 energy: -105.6958956803
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 1334
|
|||
|
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= 0.208226
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1335801509 3.6349008089
|
|||
|
2 0.1569747395 4.2714999465
|
|||
|
3 0.2053139546 5.5868769023
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -105.562315529403904
|
|||
|
@@ 1 2 -105.538920940850943
|
|||
|
@@ 1 3 -105.490581725702697
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.6349 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 71.1318 %
|
|||
|
|
|||
|
Double Excitation Contribution : 28.8682 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.5697
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 13 | | 0.771473 |
|
|||
|
| 1 1 | 3 2 | 15 | | -0.302390 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | -0.307285 |
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.190579 |
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | 0.352413 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9703
|
|||
|
|
|||
|
Printed all single excitations greater than 0.168679
|
|||
|
|
|||
|
Printed all double excitations greater than 0.107458
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.2715 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 75.8791 %
|
|||
|
|
|||
|
Double Excitation Contribution : 24.1209 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.7736
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 2 | 14 | | 0.820811 |
|
|||
|
| 1 1 | 4 2 | 16 | | 0.242060 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | -0.290786 |
|
|||
|
| 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | 0.234945 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 15 14 | 119 | 0.251449 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9671
|
|||
|
|
|||
|
Printed all single excitations greater than 0.174217
|
|||
|
|
|||
|
Printed all double excitations greater than 0.098226
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.5869 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 77.0608 %
|
|||
|
|
|||
|
Double Excitation Contribution : 22.9392 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.8329
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 13 | | 0.313765 |
|
|||
|
| 1 1 | 3 2 | 15 | | 0.803673 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | -0.142565 |
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.168561 |
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | -0.206593 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 15 14 | 119 | 0.177303 |
|
|||
|
| 1 1 1 1 | 3 3 2 2 | 15 15 | 120 | 0.253053 |
|
|||
|
| 1 1 1 1 | 6 3 2 2 | 18 15 | 168 | 0.096258 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9698
|
|||
|
|
|||
|
Printed all single excitations greater than 0.175569
|
|||
|
|
|||
|
Printed all double excitations greater than 0.095790
|
|||
|
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= 0.205314
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.133590 3.635171
|
|||
|
2 0.156988 4.271860
|
|||
|
3 0.205323 5.587131
|
|||
|
|
|||
|
Converged root to diff. -0.000009 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -105.490572377876290
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.6352 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 71.1336 %
|
|||
|
|
|||
|
Double Excitation Contribution : 28.8664 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.5698
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 13 | | 0.771503 |
|
|||
|
| 1 1 | 3 2 | 15 | | -0.302329 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | -0.307302 |
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.190499 |
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | 0.352410 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9703
|
|||
|
|
|||
|
Printed all single excitations greater than 0.168682
|
|||
|
|
|||
|
Printed all double excitations greater than 0.107455
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.2719 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 75.8835 %
|
|||
|
|
|||
|
Double Excitation Contribution : 24.1165 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.7739
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 2 | 14 | | 0.820825 |
|
|||
|
| 1 1 | 4 2 | 16 | | 0.242069 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | -0.290791 |
|
|||
|
| 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | 0.234896 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 15 14 | 119 | 0.251432 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9671
|
|||
|
|
|||
|
Printed all single excitations greater than 0.174222
|
|||
|
|
|||
|
Printed all double excitations greater than 0.098217
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.5871 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 77.0689 %
|
|||
|
|
|||
|
Double Excitation Contribution : 22.9311 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.8333
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 13 | | 0.313795 |
|
|||
|
| 1 1 | 3 2 | 15 | | 0.803713 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | -0.142508 |
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.168487 |
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | -0.206575 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 15 14 | 119 | 0.177290 |
|
|||
|
| 1 1 1 1 | 3 3 2 2 | 15 15 | 120 | 0.253026 |
|
|||
|
| 1 1 1 1 | 6 3 2 2 | 18 15 | 168 | 0.096242 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9698
|
|||
|
|
|||
|
Printed all single excitations greater than 0.175578
|
|||
|
|
|||
|
Printed all double excitations greater than 0.095773
|
|||
|
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= 0.156988
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.133820 3.641427
|
|||
|
2 0.157188 4.277315
|
|||
|
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= 0.157188
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.133819 3.641410
|
|||
|
2 0.157188 4.277300
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -105.538707780968949
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.6414 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 71.2659 %
|
|||
|
|
|||
|
Double Excitation Contribution : 28.7341 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.5749
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 13 | | 0.772365 |
|
|||
|
| 1 1 | 3 2 | 15 | | -0.301865 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | -0.306483 |
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.189512 |
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | 0.351668 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9701
|
|||
|
|
|||
|
Printed all single excitations greater than 0.168838
|
|||
|
|
|||
|
Printed all double excitations greater than 0.107208
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.2773 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 75.9808 %
|
|||
|
|
|||
|
Double Excitation Contribution : 24.0192 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.7786
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 2 | 14 | | 0.821058 |
|
|||
|
| 1 1 | 4 2 | 16 | | 0.242526 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | -0.290647 |
|
|||
|
| 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | 0.233899 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 15 14 | 119 | 0.250931 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9670
|
|||
|
|
|||
|
Printed all single excitations greater than 0.174334
|
|||
|
|
|||
|
Printed all double excitations greater than 0.098019
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.133819
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.133925 3.644286
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.133925
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.133925 3.644276
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -105.561970991559349
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.6443 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 71.3265 %
|
|||
|
|
|||
|
Double Excitation Contribution : 28.6735 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.5772
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 13 | | 0.772724 |
|
|||
|
| 1 1 | 3 2 | 15 | | -0.301794 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | -0.306068 |
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.189344 |
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | 0.351256 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9701
|
|||
|
|
|||
|
Printed all single excitations greater than 0.168910
|
|||
|
|
|||
|
Printed all double excitations greater than 0.107095
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2634
|
|||
|
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= 0.200682
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.0364831556 0.9927571643
|
|||
|
2 0.1455595258 3.9608761810
|
|||
|
3 0.1992897416 5.4229497287
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -105.659412524699391
|
|||
|
@@ 1 2 -105.550336154537845
|
|||
|
@@ 1 3 -105.496605938670925
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 0.9928 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4173 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0700 % / 0.5127 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.0620
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 13 | | 0.717917 |
|
|||
|
| 1 1 | 2 2 | 14 | | -0.397523 |
|
|||
|
| 1 1 | 3 2 | 15 | | -0.543362 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.026690 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.024943 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 18 13 | (-) 166 | 0.025364 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9852
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199416
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015267
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.9609 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.7816 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0874 % / 8.1310 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3418
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 13 | | 0.395951 |
|
|||
|
| 1 1 | 2 2 | 14 | | 0.853248 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.223304 |
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | 0.059192 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 15 14 | (-) 119 | 0.127688 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 16 14 | (-) 134 | -0.066139 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9792
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191605
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057336
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.4229 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.8370 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0733 % / 9.0897 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1486
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 13 | | 0.481229 |
|
|||
|
| 1 1 | 2 2 | 14 | | -0.204875 |
|
|||
|
| 1 1 | 3 2 | 15 | | 0.789482 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | 0.240082 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 15 14 | (-) 119 | -0.142118 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9873
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190617
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060541
|
|||
|
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= 0.199290
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.036482 0.992732
|
|||
|
2 0.145553 3.960703
|
|||
|
3 0.199283 5.422757
|
|||
|
|
|||
|
Converged root to diff. 0.000007 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -105.496613031900267
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 0.9927 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4173 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0700 % / 0.5127 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.0618
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 13 | | 0.717924 |
|
|||
|
| 1 1 | 2 2 | 14 | | -0.397514 |
|
|||
|
| 1 1 | 3 2 | 15 | | -0.543360 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.026693 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.024943 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 18 13 | (-) 166 | 0.025364 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9852
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199416
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015267
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.9607 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.7816 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0874 % / 8.1310 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3418
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 13 | | 0.395940 |
|
|||
|
| 1 1 | 2 2 | 14 | | 0.853254 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.223304 |
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | 0.059194 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 15 14 | (-) 119 | 0.127687 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 16 14 | (-) 134 | -0.066139 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9792
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191605
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057335
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.4228 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.8370 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0733 % / 9.0897 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1486
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 13 | | 0.481219 |
|
|||
|
| 1 1 | 2 2 | 14 | | -0.204878 |
|
|||
|
| 1 1 | 3 2 | 15 | | 0.789487 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | 0.240082 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 15 14 | (-) 119 | -0.142119 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9873
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190617
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060541
|
|||
|
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= 0.145553
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.036487 0.992857
|
|||
|
2 0.145650 3.963336
|
|||
|
|
|||
|
Converged root to diff. -0.000097 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -105.550245741266380
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 0.9929 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4194 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0697 % / 0.5109 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.0861
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 13 | | 0.718032 |
|
|||
|
| 1 1 | 2 2 | 14 | | -0.397420 |
|
|||
|
| 1 1 | 3 2 | 15 | | -0.543330 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.026519 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.024932 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 18 13 | (-) 166 | 0.025330 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9852
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199419
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015239
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.9633 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.8753 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0861 % / 8.0386 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3627
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 13 | | 0.396432 |
|
|||
|
| 1 1 | 2 2 | 14 | | 0.853536 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.221855 |
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | 0.058834 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 15 14 | (-) 119 | 0.126932 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 16 14 | (-) 134 | -0.066008 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9792
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191703
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057008
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.036487
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.036493 0.993014
|
|||
|
|
|||
|
Converged root to diff. -0.000006 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -105.659403071947793
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 0.9930 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4234 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0688 % / 0.5078 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.1309
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 13 | | 0.718229 |
|
|||
|
| 1 1 | 2 2 | 14 | | -0.397169 |
|
|||
|
| 1 1 | 3 2 | 15 | | -0.543325 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.026274 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.024878 |
|
|||
|
| 1 1 1 1 | 6 1 2 2 | 18 13 | (-) 166 | 0.025277 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9853
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199423
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015187
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1176
|
|||
|
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= 0.400565
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1385218931 3.7693724548
|
|||
|
2 0.2521706709 6.8619130113
|
|||
|
3 0.3988808435 10.8540998856
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -105.557373787196298
|
|||
|
@@ 2 2 -105.443725009441408
|
|||
|
@@ 2 3 -105.297014836833952
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.7694 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 70.1927 %
|
|||
|
|
|||
|
Double Excitation Contribution : 29.8073 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.5346
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 6 | | 0.787333 |
|
|||
|
| 2 1 | 2 2 | 7 | | -0.284942 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.119680 |
|
|||
|
| 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | -0.330688 |
|
|||
|
| 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.246988 |
|
|||
|
| 1 1 2 1 | 7 8 1 1 | 17 8 | 185 | 0.256776 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9756
|
|||
|
|
|||
|
Printed all single excitations greater than 0.167562
|
|||
|
|
|||
|
Printed all double excitations greater than 0.109192
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.8619 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 71.0001 %
|
|||
|
|
|||
|
Double Excitation Contribution : 28.9999 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.5647
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 6 | | 0.278824 |
|
|||
|
| 2 1 | 2 2 | 7 | | 0.790928 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 10 1 1 | 1 10 | 217 | -0.325417 |
|
|||
|
| 2 1 1 1 | 2 10 1 1 | 2 10 | 218 | 0.221638 |
|
|||
|
| 2 1 1 1 | 3 10 1 1 | 3 10 | 219 | 0.263880 |
|
|||
|
| 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | -0.113281 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9699
|
|||
|
|
|||
|
Printed all single excitations greater than 0.168523
|
|||
|
|
|||
|
Printed all double excitations greater than 0.107703
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.8541 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 74.1752 %
|
|||
|
|
|||
|
Double Excitation Contribution : 25.8248 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.6948
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 3 2 | 8 | | 0.854459 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 2 1 | 1 11 1 1 | 11 11 | 251 | -0.317778 |
|
|||
|
| 1 1 2 1 | 2 11 1 1 | 12 11 | 252 | 0.237311 |
|
|||
|
| 1 1 2 1 | 3 11 1 1 | 13 11 | 253 | 0.243814 |
|
|||
|
| 1 1 2 1 | 6 11 1 1 | 16 11 | 256 | 0.108768 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9791
|
|||
|
|
|||
|
Printed all single excitations greater than 0.172250
|
|||
|
|
|||
|
Printed all double excitations greater than 0.101636
|
|||
|
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= 0.398881
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.138532 3.769654
|
|||
|
2 0.252179 6.862130
|
|||
|
3 0.398888 10.854288
|
|||
|
|
|||
|
Converged root to diff. -0.000007 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -105.297007906517166
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.7697 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 70.1929 %
|
|||
|
|
|||
|
Double Excitation Contribution : 29.8071 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.5346
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 6 | | 0.787331 |
|
|||
|
| 2 1 | 2 2 | 7 | | -0.284950 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.119682 |
|
|||
|
| 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | -0.330686 |
|
|||
|
| 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.246987 |
|
|||
|
| 1 1 2 1 | 7 8 1 1 | 17 8 | 185 | 0.256775 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9756
|
|||
|
|
|||
|
Printed all single excitations greater than 0.167562
|
|||
|
|
|||
|
Printed all double excitations greater than 0.109192
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.8621 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 71.0001 %
|
|||
|
|
|||
|
Double Excitation Contribution : 28.9999 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.5647
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 6 | | 0.278829 |
|
|||
|
| 2 1 | 2 2 | 7 | | 0.790927 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 10 1 1 | 1 10 | 217 | -0.325416 |
|
|||
|
| 2 1 1 1 | 2 10 1 1 | 2 10 | 218 | 0.221637 |
|
|||
|
| 2 1 1 1 | 3 10 1 1 | 3 10 | 219 | 0.263879 |
|
|||
|
| 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | -0.113284 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9699
|
|||
|
|
|||
|
Printed all single excitations greater than 0.168523
|
|||
|
|
|||
|
Printed all double excitations greater than 0.107703
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.8543 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 74.1751 %
|
|||
|
|
|||
|
Double Excitation Contribution : 25.8249 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.6948
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 3 2 | 8 | | 0.854460 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 2 1 | 1 11 1 1 | 11 11 | 251 | -0.317779 |
|
|||
|
| 1 1 2 1 | 2 11 1 1 | 12 11 | 252 | 0.237311 |
|
|||
|
| 1 1 2 1 | 3 11 1 1 | 13 11 | 253 | 0.243814 |
|
|||
|
| 1 1 2 1 | 6 11 1 1 | 16 11 | 256 | 0.108768 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9791
|
|||
|
|
|||
|
Printed all single excitations greater than 0.172250
|
|||
|
|
|||
|
Printed all double excitations greater than 0.101636
|
|||
|
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= 0.252179
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.139017 3.782851
|
|||
|
2 0.252564 6.872621
|
|||
|
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= 0.252564
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.139015 3.782798
|
|||
|
2 0.252563 6.872579
|
|||
|
|
|||
|
Converged root to diff. 0.000002 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -105.443333035454089
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.7828 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 70.9290 %
|
|||
|
|
|||
|
Double Excitation Contribution : 29.0710 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.5620
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 6 | | 0.791614 |
|
|||
|
| 2 1 | 2 2 | 7 | | -0.285969 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.118585 |
|
|||
|
| 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | -0.325493 |
|
|||
|
| 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.243578 |
|
|||
|
| 1 1 2 1 | 7 8 1 1 | 17 8 | 185 | 0.253273 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9757
|
|||
|
|
|||
|
Printed all single excitations greater than 0.168439
|
|||
|
|
|||
|
Printed all double excitations greater than 0.107835
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.8726 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 71.5779 %
|
|||
|
|
|||
|
Double Excitation Contribution : 28.4221 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.5869
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 6 | | 0.280896 |
|
|||
|
| 2 1 | 2 2 | 7 | | 0.793795 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 10 1 1 | 1 10 | 217 | -0.321768 |
|
|||
|
| 2 1 1 1 | 2 10 1 1 | 2 10 | 218 | 0.219549 |
|
|||
|
| 2 1 1 1 | 3 10 1 1 | 3 10 | 219 | 0.261841 |
|
|||
|
| 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | -0.110762 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9704
|
|||
|
|
|||
|
Printed all single excitations greater than 0.169207
|
|||
|
|
|||
|
Printed all double excitations greater than 0.106625
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.139015
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.139342 3.791686
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.139342
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.139340 3.791647
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -105.556555196046347
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.7916 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 71.3994 %
|
|||
|
|
|||
|
Double Excitation Contribution : 28.6006 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.5800
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 6 | | 0.794381 |
|
|||
|
| 2 1 | 2 2 | 7 | | -0.286499 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.117794 |
|
|||
|
| 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | -0.322193 |
|
|||
|
| 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.241394 |
|
|||
|
| 1 1 2 1 | 7 8 1 1 | 17 8 | 185 | 0.251005 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9757
|
|||
|
|
|||
|
Printed all single excitations greater than 0.168996
|
|||
|
|
|||
|
Printed all double excitations greater than 0.106959
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2328
|
|||
|
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= 0.394801
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1359193500 3.6985536533
|
|||
|
2 0.2467870833 6.7154181414
|
|||
|
3 0.3934929702 10.7074883959
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -105.559976330344966
|
|||
|
@@ 2 2 -105.449108597013776
|
|||
|
@@ 2 3 -105.302402710106222
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.6986 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.7996 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0817 % / 9.1187 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1415
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 6 | | 0.883049 |
|
|||
|
| 2 1 | 2 2 | 7 | | -0.356412 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.068346 |
|
|||
|
| 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | 0.181342 |
|
|||
|
| 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.134510 |
|
|||
|
| 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | -0.141392 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9912
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190578
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060664
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.7154 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.3019 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0664 % / 8.6317 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2399
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 6 | | 0.336314 |
|
|||
|
| 2 1 | 2 2 | 7 | | 0.890799 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | 0.173424 |
|
|||
|
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.121767 |
|
|||
|
| 2 1 1 1 | 3 10 1 1 | 3 10 | (-) 219 | -0.133319 |
|
|||
|
| 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | 0.074887 |
|
|||
|
| 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.060441 |
|
|||
|
| 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | -0.060244 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9911
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191104
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.058985
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.7075 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.8866 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0701 % / 8.0432 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3653
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 3 2 | 8 | | -0.950769 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 2 1 | 1 11 1 1 | 11 11 | (-) 251 | -0.171501 |
|
|||
|
| 1 1 2 1 | 2 11 1 1 | 12 11 | (-) 252 | 0.129345 |
|
|||
|
| 1 1 2 1 | 3 11 1 1 | 13 11 | (-) 253 | 0.130794 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9835
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191715
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.056968
|
|||
|
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= 0.393493
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.135912 3.698341
|
|||
|
2 0.246781 6.715254
|
|||
|
3 0.393490 10.707397
|
|||
|
|
|||
|
Converged root to diff. 0.000003 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -105.302406080967728
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.6983 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.7996 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0817 % / 9.1187 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1415
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 6 | | 0.883055 |
|
|||
|
| 2 1 | 2 2 | 7 | | -0.356399 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.068344 |
|
|||
|
| 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | 0.181343 |
|
|||
|
| 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.134511 |
|
|||
|
| 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | -0.141393 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9912
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190578
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060664
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.7153 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.3020 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0664 % / 8.6316 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2399
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 6 | | 0.336296 |
|
|||
|
| 2 1 | 2 2 | 7 | | 0.890805 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | 0.173425 |
|
|||
|
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.121768 |
|
|||
|
| 2 1 1 1 | 3 10 1 1 | 3 10 | (-) 219 | -0.133320 |
|
|||
|
| 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | 0.074883 |
|
|||
|
| 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.060438 |
|
|||
|
| 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | -0.060240 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9911
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191104
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.058985
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.7074 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.8867 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0701 % / 8.0431 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3653
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 3 2 | 8 | | -0.950768 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 2 1 | 1 11 1 1 | 11 11 | (-) 251 | -0.171501 |
|
|||
|
| 1 1 2 1 | 2 11 1 1 | 12 11 | (-) 252 | 0.129345 |
|
|||
|
| 1 1 2 1 | 3 11 1 1 | 13 11 | (-) 253 | 0.130793 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9835
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191715
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.056968
|
|||
|
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= 0.246781
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.136307 3.709093
|
|||
|
2 0.247121 6.724514
|
|||
|
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= 0.247121
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.136308 3.709140
|
|||
|
2 0.247123 6.724550
|
|||
|
|
|||
|
Converged root to diff. -0.000001 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -105.448773012591090
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.7091 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.1297 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0772 % / 8.7931 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2053
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 6 | | 0.884540 |
|
|||
|
| 2 1 | 2 2 | 7 | | -0.357327 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.067143 |
|
|||
|
| 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | 0.177462 |
|
|||
|
| 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.131851 |
|
|||
|
| 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | -0.138702 |
|
|||
|
| 1 1 2 1 | 10 8 1 1 | 20 8 | (-) 188 | -0.059609 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9931
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190924
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059566
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.7245 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.5529 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0631 % / 8.3840 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2922
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 6 | | 0.338211 |
|
|||
|
| 2 1 | 2 2 | 7 | | 0.891451 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | 0.170723 |
|
|||
|
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.120126 |
|
|||
|
| 2 1 1 1 | 3 10 1 1 | 3 10 | (-) 219 | -0.131412 |
|
|||
|
| 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | 0.073198 |
|
|||
|
| 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.059110 |
|
|||
|
| 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | -0.059043 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9911
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191367
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.058128
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.136308
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.136558 3.715923
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.136558
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.136559 3.715953
|
|||
|
|
|||
|
Converged root to diff. -0.000001 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -105.559336900420107
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.7160 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.3327 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0746 % / 8.5927 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2462
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 6 | | 0.885491 |
|
|||
|
| 2 1 | 2 2 | 7 | | -0.357798 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.066364 |
|
|||
|
| 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | 0.175062 |
|
|||
|
| 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.130188 |
|
|||
|
| 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | -0.137021 |
|
|||
|
| 1 1 2 1 | 10 8 1 1 | 20 8 | (-) 188 | -0.059483 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9932
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191136
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.058880
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1176
|
|||
|
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= 0.400565
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1385218931 3.7693724548
|
|||
|
2 0.2521706709 6.8619130113
|
|||
|
3 0.3988808435 10.8540998856
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -105.557373787196298
|
|||
|
@@ 3 2 -105.443725009441408
|
|||
|
@@ 3 3 -105.297014836833952
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.7694 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 70.1927 %
|
|||
|
|
|||
|
Double Excitation Contribution : 29.8073 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.5346
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 6 | | 0.787333 |
|
|||
|
| 3 1 | 2 2 | 7 | | -0.284942 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.119680 |
|
|||
|
| 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | -0.330688 |
|
|||
|
| 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.246988 |
|
|||
|
| 1 1 3 1 | 5 8 1 1 | 17 8 | 185 | 0.256776 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9756
|
|||
|
|
|||
|
Printed all single excitations greater than 0.167562
|
|||
|
|
|||
|
Printed all double excitations greater than 0.109192
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.8619 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 71.0001 %
|
|||
|
|
|||
|
Double Excitation Contribution : 28.9999 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.5647
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 6 | | 0.278824 |
|
|||
|
| 3 1 | 2 2 | 7 | | 0.790928 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 10 1 1 | 1 10 | 217 | -0.325417 |
|
|||
|
| 3 1 1 1 | 2 10 1 1 | 2 10 | 218 | 0.221638 |
|
|||
|
| 3 1 1 1 | 3 10 1 1 | 3 10 | 219 | 0.263880 |
|
|||
|
| 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | -0.113281 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9699
|
|||
|
|
|||
|
Printed all single excitations greater than 0.168523
|
|||
|
|
|||
|
Printed all double excitations greater than 0.107703
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.8541 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 74.1752 %
|
|||
|
|
|||
|
Double Excitation Contribution : 25.8248 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.6948
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 3 2 | 8 | | 0.854459 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 2 1 | 1 11 1 1 | 11 11 | 251 | -0.317778 |
|
|||
|
| 4 1 2 1 | 2 11 1 1 | 12 11 | 252 | 0.237311 |
|
|||
|
| 1 1 3 1 | 1 11 1 1 | 13 11 | 253 | 0.243814 |
|
|||
|
| 1 1 3 1 | 4 11 1 1 | 16 11 | 256 | 0.108768 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9791
|
|||
|
|
|||
|
Printed all single excitations greater than 0.172250
|
|||
|
|
|||
|
Printed all double excitations greater than 0.101636
|
|||
|
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= 0.398881
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.138532 3.769654
|
|||
|
2 0.252179 6.862130
|
|||
|
3 0.398888 10.854288
|
|||
|
|
|||
|
Converged root to diff. -0.000007 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -105.297007906517166
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.7697 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 70.1929 %
|
|||
|
|
|||
|
Double Excitation Contribution : 29.8071 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.5346
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 6 | | 0.787331 |
|
|||
|
| 3 1 | 2 2 | 7 | | -0.284950 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.119682 |
|
|||
|
| 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | -0.330686 |
|
|||
|
| 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.246987 |
|
|||
|
| 1 1 3 1 | 5 8 1 1 | 17 8 | 185 | 0.256775 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9756
|
|||
|
|
|||
|
Printed all single excitations greater than 0.167562
|
|||
|
|
|||
|
Printed all double excitations greater than 0.109192
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.8621 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 71.0001 %
|
|||
|
|
|||
|
Double Excitation Contribution : 28.9999 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.5647
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 6 | | 0.278829 |
|
|||
|
| 3 1 | 2 2 | 7 | | 0.790927 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 10 1 1 | 1 10 | 217 | -0.325416 |
|
|||
|
| 3 1 1 1 | 2 10 1 1 | 2 10 | 218 | 0.221637 |
|
|||
|
| 3 1 1 1 | 3 10 1 1 | 3 10 | 219 | 0.263879 |
|
|||
|
| 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | -0.113284 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9699
|
|||
|
|
|||
|
Printed all single excitations greater than 0.168523
|
|||
|
|
|||
|
Printed all double excitations greater than 0.107703
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.8543 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 74.1751 %
|
|||
|
|
|||
|
Double Excitation Contribution : 25.8249 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.6948
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 3 2 | 8 | | 0.854460 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 2 1 | 1 11 1 1 | 11 11 | 251 | -0.317779 |
|
|||
|
| 4 1 2 1 | 2 11 1 1 | 12 11 | 252 | 0.237311 |
|
|||
|
| 1 1 3 1 | 1 11 1 1 | 13 11 | 253 | 0.243814 |
|
|||
|
| 1 1 3 1 | 4 11 1 1 | 16 11 | 256 | 0.108768 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9791
|
|||
|
|
|||
|
Printed all single excitations greater than 0.172250
|
|||
|
|
|||
|
Printed all double excitations greater than 0.101636
|
|||
|
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= 0.252179
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.139017 3.782851
|
|||
|
2 0.252564 6.872621
|
|||
|
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= 0.252564
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.139015 3.782798
|
|||
|
2 0.252563 6.872579
|
|||
|
|
|||
|
Converged root to diff. 0.000002 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -105.443333035454103
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.7828 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 70.9290 %
|
|||
|
|
|||
|
Double Excitation Contribution : 29.0710 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.5620
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 6 | | 0.791614 |
|
|||
|
| 3 1 | 2 2 | 7 | | -0.285969 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.118585 |
|
|||
|
| 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | -0.325493 |
|
|||
|
| 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.243578 |
|
|||
|
| 1 1 3 1 | 5 8 1 1 | 17 8 | 185 | 0.253273 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9757
|
|||
|
|
|||
|
Printed all single excitations greater than 0.168439
|
|||
|
|
|||
|
Printed all double excitations greater than 0.107835
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.8726 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 71.5779 %
|
|||
|
|
|||
|
Double Excitation Contribution : 28.4221 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.5869
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 6 | | 0.280896 |
|
|||
|
| 3 1 | 2 2 | 7 | | 0.793795 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 10 1 1 | 1 10 | 217 | -0.321768 |
|
|||
|
| 3 1 1 1 | 2 10 1 1 | 2 10 | 218 | 0.219549 |
|
|||
|
| 3 1 1 1 | 3 10 1 1 | 3 10 | 219 | 0.261841 |
|
|||
|
| 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | -0.110762 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9704
|
|||
|
|
|||
|
Printed all single excitations greater than 0.169207
|
|||
|
|
|||
|
Printed all double excitations greater than 0.106625
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.139015
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.139342 3.791686
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.139342
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.139340 3.791647
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -105.556555196046347
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.7916 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 71.3994 %
|
|||
|
|
|||
|
Double Excitation Contribution : 28.6006 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.5800
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 6 | | 0.794381 |
|
|||
|
| 3 1 | 2 2 | 7 | | -0.286499 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 10 1 1 | 1 10 | 217 | 0.117794 |
|
|||
|
| 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | -0.322193 |
|
|||
|
| 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.241394 |
|
|||
|
| 1 1 3 1 | 5 8 1 1 | 17 8 | 185 | 0.251005 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9757
|
|||
|
|
|||
|
Printed all single excitations greater than 0.168996
|
|||
|
|
|||
|
Printed all double excitations greater than 0.106959
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2328
|
|||
|
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= 0.394801
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1359193500 3.6985536533
|
|||
|
2 0.2467870833 6.7154181414
|
|||
|
3 0.3934929702 10.7074883959
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -105.559976330344966
|
|||
|
@@ 3 2 -105.449108597013776
|
|||
|
@@ 3 3 -105.302402710106222
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.6986 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.7996 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0817 % / 9.1187 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1415
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 6 | | 0.883049 |
|
|||
|
| 3 1 | 2 2 | 7 | | -0.356412 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.068346 |
|
|||
|
| 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | 0.181342 |
|
|||
|
| 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.134510 |
|
|||
|
| 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | -0.141392 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9912
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190578
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060664
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.7154 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.3019 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0664 % / 8.6317 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2399
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 6 | | 0.336314 |
|
|||
|
| 3 1 | 2 2 | 7 | | 0.890799 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | 0.173424 |
|
|||
|
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.121767 |
|
|||
|
| 3 1 1 1 | 3 10 1 1 | 3 10 | (-) 219 | -0.133319 |
|
|||
|
| 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | 0.074887 |
|
|||
|
| 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.060441 |
|
|||
|
| 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | -0.060244 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9911
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191104
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.058985
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.7075 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.8866 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0701 % / 8.0432 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3653
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 3 2 | 8 | | -0.950769 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 2 1 | 1 11 1 1 | 11 11 | (-) 251 | -0.171501 |
|
|||
|
| 4 1 2 1 | 2 11 1 1 | 12 11 | (-) 252 | 0.129345 |
|
|||
|
| 1 1 3 1 | 1 11 1 1 | 13 11 | (-) 253 | 0.130794 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9835
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191715
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.056968
|
|||
|
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= 0.393493
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.135912 3.698341
|
|||
|
2 0.246781 6.715254
|
|||
|
3 0.393490 10.707397
|
|||
|
|
|||
|
Converged root to diff. 0.000003 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -105.302406080967728
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.6983 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.7996 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0817 % / 9.1187 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1415
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 6 | | 0.883055 |
|
|||
|
| 3 1 | 2 2 | 7 | | -0.356399 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.068344 |
|
|||
|
| 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | 0.181343 |
|
|||
|
| 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.134511 |
|
|||
|
| 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | -0.141393 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9912
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190578
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060664
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.7153 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.3020 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0664 % / 8.6316 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2399
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 6 | | 0.336296 |
|
|||
|
| 3 1 | 2 2 | 7 | | 0.890805 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | 0.173425 |
|
|||
|
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.121768 |
|
|||
|
| 3 1 1 1 | 3 10 1 1 | 3 10 | (-) 219 | -0.133320 |
|
|||
|
| 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | 0.074883 |
|
|||
|
| 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.060438 |
|
|||
|
| 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | -0.060240 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9911
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191104
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.058985
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.7074 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.8867 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0701 % / 8.0431 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3653
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 3 2 | 8 | | -0.950768 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 2 1 | 1 11 1 1 | 11 11 | (-) 251 | -0.171501 |
|
|||
|
| 4 1 2 1 | 2 11 1 1 | 12 11 | (-) 252 | 0.129345 |
|
|||
|
| 1 1 3 1 | 1 11 1 1 | 13 11 | (-) 253 | 0.130793 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9835
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191715
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.056968
|
|||
|
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= 0.246781
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.136307 3.709093
|
|||
|
2 0.247121 6.724514
|
|||
|
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= 0.247121
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.136308 3.709140
|
|||
|
2 0.247123 6.724550
|
|||
|
|
|||
|
Converged root to diff. -0.000001 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -105.448773012591090
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.7091 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.1297 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0772 % / 8.7931 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2053
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 6 | | 0.884540 |
|
|||
|
| 3 1 | 2 2 | 7 | | -0.357327 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.067143 |
|
|||
|
| 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | 0.177462 |
|
|||
|
| 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.131851 |
|
|||
|
| 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | -0.138702 |
|
|||
|
| 1 1 3 1 | 8 8 1 1 | 20 8 | (-) 188 | -0.059609 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9931
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190924
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059566
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.7245 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.5529 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0631 % / 8.3840 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2922
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 6 | | 0.338211 |
|
|||
|
| 3 1 | 2 2 | 7 | | 0.891451 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | 0.170723 |
|
|||
|
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.120126 |
|
|||
|
| 3 1 1 1 | 3 10 1 1 | 3 10 | (-) 219 | -0.131412 |
|
|||
|
| 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | 0.073198 |
|
|||
|
| 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.059110 |
|
|||
|
| 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | -0.059043 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9911
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191367
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.058128
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.136308
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.136558 3.715923
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.136558
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.136559 3.715953
|
|||
|
|
|||
|
Converged root to diff. -0.000001 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -105.559336900420107
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.7160 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.3327 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0746 % / 8.5927 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2462
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 6 | | 0.885491 |
|
|||
|
| 3 1 | 2 2 | 7 | | -0.357798 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | -0.066364 |
|
|||
|
| 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | 0.175062 |
|
|||
|
| 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.130188 |
|
|||
|
| 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | -0.137021 |
|
|||
|
| 1 1 3 1 | 8 8 1 1 | 20 8 | (-) 188 | -0.059483 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9932
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191136
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.058880
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1066
|
|||
|
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= 0.620924
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3583383296 9.7508819650
|
|||
|
2 0.5473827464 14.8950422210
|
|||
|
3 0.5919749963 16.1084590673
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -105.337557350661243
|
|||
|
@@ 4 2 -105.148512933947430
|
|||
|
@@ 4 3 -105.103920683991944
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.7509 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 71.8510 %
|
|||
|
|
|||
|
Double Excitation Contribution : 28.1490 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.5977
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 3 | | 0.847456 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 2 7 1 1 | 2 7 | 662 | 0.107578 |
|
|||
|
| 2 1 3 1 | 2 6 1 1 | 11 6 | 657 | -0.342762 |
|
|||
|
| 2 1 3 1 | 3 6 1 1 | 12 6 | 658 | 0.244520 |
|
|||
|
| 2 1 3 1 | 4 6 1 1 | 13 6 | 659 | 0.265767 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9888
|
|||
|
|
|||
|
Printed all single excitations greater than 0.169530
|
|||
|
|
|||
|
Printed all double excitations greater than 0.106111
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.8950 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 3.9723 %
|
|||
|
|
|||
|
Double Excitation Contribution : 96.0277 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2034
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 10 | | 0.109867 |
|
|||
|
| 2 3 | 2 1 | 11 | | -0.050984 |
|
|||
|
| 3 2 | 1 1 | 5 | | 0.109867 |
|
|||
|
| 3 2 | 2 1 | 6 | | -0.050984 |
|
|||
|
| 4 1 | 1 2 | 3 | | 0.101073 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 6 6 | 126 | -0.549214 |
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 7 6 | 127 | 0.462191 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 6 7 | 150 | 0.462191 |
|
|||
|
| 3 2 1 1 | 2 2 2 2 | 7 7 | 151 | -0.303850 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9278
|
|||
|
|
|||
|
Printed all single excitations greater than 0.039861
|
|||
|
|
|||
|
Printed all double excitations greater than 0.195987
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.1085 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 73.1725 %
|
|||
|
|
|||
|
Double Excitation Contribution : 26.8275 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.6515
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 10 | | 0.565285 |
|
|||
|
| 2 3 | 2 1 | 11 | | -0.209843 |
|
|||
|
| 3 2 | 1 1 | 5 | | 0.565285 |
|
|||
|
| 3 2 | 2 1 | 6 | | -0.209843 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 6 6 | 126 | 0.108310 |
|
|||
|
| 3 1 2 1 | 5 11 1 1 | 9 11 | 725 | -0.218484 |
|
|||
|
| 2 1 3 1 | 1 11 1 1 | 10 11 | 726 | 0.149989 |
|
|||
|
| 2 1 3 1 | 2 11 1 1 | 11 11 | 727 | 0.134765 |
|
|||
|
| 2 1 3 1 | 2 11 1 2 | 11 23 | 895 | -0.218484 |
|
|||
|
| 2 1 3 1 | 3 11 1 2 | 12 23 | 896 | 0.149989 |
|
|||
|
| 2 1 3 1 | 4 11 1 2 | 13 23 | 897 | 0.134765 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9569
|
|||
|
|
|||
|
Printed all single excitations greater than 0.171082
|
|||
|
|
|||
|
Printed all double excitations greater than 0.103590
|
|||
|
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= 0.591975
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.358420 9.753096
|
|||
|
2 0.550107 14.969176
|
|||
|
3 0.593371 16.146442
|
|||
|
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= 0.593371
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.358413 9.752912
|
|||
|
2 0.549977 14.965646
|
|||
|
3 0.593316 16.144958
|
|||
|
|
|||
|
Converged root to diff. 0.000055 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -105.102579382956733
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.7529 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 71.9877 %
|
|||
|
|
|||
|
Double Excitation Contribution : 28.0123 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.6031
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 3 | | 0.848262 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 2 7 1 1 | 2 7 | 662 | 0.107589 |
|
|||
|
| 2 1 3 1 | 2 6 1 1 | 11 6 | 657 | -0.341698 |
|
|||
|
| 2 1 3 1 | 3 6 1 1 | 12 6 | 658 | 0.243885 |
|
|||
|
| 2 1 3 1 | 4 6 1 1 | 13 6 | 659 | 0.265197 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9888
|
|||
|
|
|||
|
Printed all single excitations greater than 0.169691
|
|||
|
|
|||
|
Printed all double excitations greater than 0.105853
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.9656 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 4.2595 %
|
|||
|
|
|||
|
Double Excitation Contribution : 95.7405 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2109
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 10 | | 0.114775 |
|
|||
|
| 2 3 | 2 1 | 11 | | -0.053397 |
|
|||
|
| 3 2 | 1 1 | 5 | | 0.114775 |
|
|||
|
| 3 2 | 2 1 | 6 | | -0.053397 |
|
|||
|
| 4 1 | 1 2 | 3 | | 0.101780 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 6 6 | 126 | -0.543425 |
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 7 6 | 127 | 0.461836 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 6 7 | 150 | 0.461836 |
|
|||
|
| 3 2 1 1 | 2 2 2 2 | 7 7 | 151 | -0.306996 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9266
|
|||
|
|
|||
|
Printed all single excitations greater than 0.041277
|
|||
|
|
|||
|
Printed all double excitations greater than 0.195694
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.1450 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 73.7265 %
|
|||
|
|
|||
|
Double Excitation Contribution : 26.2735 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.6751
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 10 | | 0.566664 |
|
|||
|
| 2 3 | 2 1 | 11 | | -0.212354 |
|
|||
|
| 3 2 | 1 1 | 5 | | 0.566664 |
|
|||
|
| 3 2 | 2 1 | 6 | | -0.212354 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 6 6 | 126 | 0.110811 |
|
|||
|
| 3 1 2 1 | 5 11 1 1 | 9 11 | 725 | -0.212182 |
|
|||
|
| 2 1 3 1 | 1 11 1 1 | 10 11 | 726 | 0.146695 |
|
|||
|
| 2 1 3 1 | 2 11 1 1 | 11 11 | 727 | 0.132005 |
|
|||
|
| 2 1 3 1 | 2 11 1 2 | 11 23 | 895 | -0.212182 |
|
|||
|
| 2 1 3 1 | 3 11 1 2 | 12 23 | 896 | 0.146695 |
|
|||
|
| 2 1 3 1 | 4 11 1 2 | 13 23 | 897 | 0.132005 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9553
|
|||
|
|
|||
|
Printed all single excitations greater than 0.171728
|
|||
|
|
|||
|
Printed all double excitations greater than 0.102515
|
|||
|
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= 0.549977
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.358532 9.756164
|
|||
|
2 0.553868 15.071517
|
|||
|
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= 0.553868
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.358520 9.755826
|
|||
|
2 0.553528 15.062275
|
|||
|
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= 0.553528
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.358522 9.755868
|
|||
|
2 0.553558 15.063075
|
|||
|
|
|||
|
Converged root to diff. -0.000029 for root 2 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -105.142337847871147
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.7559 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 72.1640 %
|
|||
|
|
|||
|
Double Excitation Contribution : 27.8360 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.6101
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 3 | | 0.849300 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 2 7 1 1 | 2 7 | 662 | 0.107589 |
|
|||
|
| 2 1 3 1 | 2 6 1 1 | 11 6 | 657 | -0.340327 |
|
|||
|
| 2 1 3 1 | 3 6 1 1 | 12 6 | 658 | 0.243072 |
|
|||
|
| 2 1 3 1 | 4 6 1 1 | 13 6 | 659 | 0.264434 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9888
|
|||
|
|
|||
|
Printed all single excitations greater than 0.169899
|
|||
|
|
|||
|
Printed all double excitations greater than 0.105520
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.0631 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 4.7403 %
|
|||
|
|
|||
|
Double Excitation Contribution : 95.2597 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2231
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 10 | | 0.122740 |
|
|||
|
| 2 3 | 2 1 | 11 | | -0.057197 |
|
|||
|
| 3 2 | 1 1 | 5 | | 0.122740 |
|
|||
|
| 3 2 | 2 1 | 6 | | -0.057197 |
|
|||
|
| 4 1 | 1 2 | 3 | | 0.102515 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 6 6 | 126 | -0.535830 |
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 7 6 | 127 | 0.460956 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 6 7 | 150 | 0.460956 |
|
|||
|
| 3 2 1 1 | 2 2 2 2 | 7 7 | 151 | -0.310675 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9251
|
|||
|
|
|||
|
Printed all single excitations greater than 0.043544
|
|||
|
|
|||
|
Printed all double excitations greater than 0.195202
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.358522
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.358987 9.768523
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.358987
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.358985 9.768476
|
|||
|
|
|||
|
Converged root to diff. 0.000002 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -105.336910795394132
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.7685 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 72.9260 %
|
|||
|
|
|||
|
Double Excitation Contribution : 27.0740 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.6412
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 3 | | 0.853772 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 2 7 1 1 | 2 7 | 662 | 0.107557 |
|
|||
|
| 2 1 3 1 | 2 6 1 1 | 11 6 | 657 | -0.334427 |
|
|||
|
| 2 1 3 1 | 3 6 1 1 | 12 6 | 658 | 0.239508 |
|
|||
|
| 2 1 3 1 | 4 6 1 1 | 13 6 | 659 | 0.261082 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9889
|
|||
|
|
|||
|
Printed all single excitations greater than 0.170793
|
|||
|
|
|||
|
Printed all double excitations greater than 0.104065
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2118
|
|||
|
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= 0.621225
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3599238948 9.7940273884
|
|||
|
2 0.5481278264 14.9153168811
|
|||
|
3 0.5880734025 16.0022913000
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -105.335971785478080
|
|||
|
@@ 4 2 -105.147767853874896
|
|||
|
@@ 4 3 -105.107822277770964
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.7940 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.0197 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0702 % / 8.9100 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1836
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 3 | | 0.953853 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 2 7 1 1 | 2 7 | (-) 662 | -0.060117 |
|
|||
|
| 2 1 3 1 | 2 6 1 1 | 11 6 | (-) 657 | 0.193461 |
|
|||
|
| 2 1 3 1 | 3 6 1 1 | 12 6 | (-) 658 | -0.138481 |
|
|||
|
| 2 1 3 1 | 4 6 1 1 | 13 6 | (-) 659 | -0.150091 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9963
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190809
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059934
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.9153 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 10.9993 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.7127 % / 88.2881 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3515
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 10 | | -0.213129 |
|
|||
|
| 2 3 | 2 1 | 11 | | 0.096037 |
|
|||
|
| 3 2 | 1 1 | 5 | | 0.213129 |
|
|||
|
| 3 2 | 2 1 | 6 | | -0.096037 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 6 6 | (-) 126 | 0.588229 |
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 7 6 | (-) 127 | -0.457567 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 6 7 | (-) 150 | -0.457567 |
|
|||
|
| 3 2 1 1 | 2 2 2 2 | 7 7 | (-) 151 | 0.267036 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9723
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.066330
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.188680
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.0023 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 88.3646 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 4.1003 % / 7.5351 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.7558
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 10 | | -0.614170 |
|
|||
|
| 2 3 | 2 1 | 11 | | 0.245968 |
|
|||
|
| 3 2 | 1 1 | 5 | | -0.614170 |
|
|||
|
| 3 2 | 2 1 | 6 | | 0.245968 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 5 11 1 1 | 9 11 | (+) 725 | 0.100619 |
|
|||
|
| 3 1 2 1 | 5 11 1 1 | 9 11 | (-) 725 | -0.121713 |
|
|||
|
| 2 1 3 1 | 1 11 1 1 | 10 11 | (-) 726 | 0.084753 |
|
|||
|
| 2 1 3 1 | 2 11 1 1 | 11 11 | (-) 727 | 0.075314 |
|
|||
|
| 2 1 3 1 | 2 11 1 2 | 11 23 | (+) 895 | 0.100619 |
|
|||
|
| 2 1 3 1 | 2 11 1 2 | 11 23 | (-) 895 | -0.121713 |
|
|||
|
| 2 1 3 1 | 3 11 1 2 | 12 23 | (-) 896 | 0.084753 |
|
|||
|
| 2 1 3 1 | 4 11 1 2 | 13 23 | (-) 897 | 0.075314 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9752
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188005
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.068221
|
|||
|
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= 0.588073
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.360003 9.796178
|
|||
|
2 0.551499 15.007042
|
|||
|
3 0.589551 16.042510
|
|||
|
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= 0.589551
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.360011 9.796385
|
|||
|
2 0.551354 15.003113
|
|||
|
3 0.589499 16.041090
|
|||
|
|
|||
|
Converged root to diff. 0.000052 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -105.106396451338114
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.7964 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.0940 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0691 % / 8.8369 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1982
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 3 | | 0.954242 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 2 7 1 1 | 2 7 | (-) 662 | -0.060094 |
|
|||
|
| 2 1 3 1 | 2 6 1 1 | 11 6 | (-) 657 | 0.192502 |
|
|||
|
| 2 1 3 1 | 3 6 1 1 | 12 6 | (-) 658 | -0.137878 |
|
|||
|
| 2 1 3 1 | 4 6 1 1 | 13 6 | (-) 659 | -0.149507 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9963
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190886
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059686
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.0031 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 12.2255 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.7349 % / 87.0396 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3732
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 10 | | -0.224586 |
|
|||
|
| 2 3 | 2 1 | 11 | | 0.101438 |
|
|||
|
| 3 2 | 1 1 | 5 | | 0.224586 |
|
|||
|
| 3 2 | 2 1 | 6 | | -0.101438 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 6 6 | (-) 126 | 0.579050 |
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 7 6 | (-) 127 | -0.455573 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 6 7 | (-) 150 | -0.455573 |
|
|||
|
| 3 2 1 1 | 2 2 2 2 | 7 7 | (-) 151 | 0.269182 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9718
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.069930
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.187376
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.0411 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.0017 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 3.7587 % / 7.2396 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8447
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 10 | | -0.615309 |
|
|||
|
| 2 3 | 2 1 | 11 | | 0.249157 |
|
|||
|
| 3 2 | 1 1 | 5 | | -0.615309 |
|
|||
|
| 3 2 | 2 1 | 6 | | 0.249157 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 5 11 1 1 | 9 11 | (+) 725 | 0.095442 |
|
|||
|
| 3 1 2 1 | 5 11 1 1 | 9 11 | (-) 725 | -0.117945 |
|
|||
|
| 2 1 3 1 | 1 11 1 1 | 10 11 | (-) 726 | 0.082795 |
|
|||
|
| 2 1 3 1 | 2 11 1 1 | 11 11 | (-) 727 | 0.073702 |
|
|||
|
| 2 1 3 1 | 2 11 1 2 | 11 23 | (+) 895 | 0.095442 |
|
|||
|
| 2 1 3 1 | 2 11 1 2 | 11 23 | (-) 895 | -0.117945 |
|
|||
|
| 2 1 3 1 | 3 11 1 2 | 12 23 | (-) 896 | 0.082795 |
|
|||
|
| 2 1 3 1 | 4 11 1 2 | 13 23 | (-) 897 | 0.073702 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9757
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188681
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.066327
|
|||
|
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= 0.551354
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.360092 9.798604
|
|||
|
2 0.555052 15.103724
|
|||
|
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= 0.555052
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.360111 9.799106
|
|||
|
2 0.554705 15.094294
|
|||
|
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= 0.554705
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.360109 9.799059
|
|||
|
2 0.554733 15.095040
|
|||
|
|
|||
|
Converged root to diff. -0.000027 for root 2 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -105.141163139945348
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.7991 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.1726 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0680 % / 8.7594 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2138
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 3 | | 0.954654 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 2 7 1 1 | 2 7 | (-) 662 | -0.060065 |
|
|||
|
| 2 1 3 1 | 2 6 1 1 | 11 6 | (-) 657 | 0.191503 |
|
|||
|
| 2 1 3 1 | 3 6 1 1 | 12 6 | (-) 658 | -0.137240 |
|
|||
|
| 2 1 3 1 | 4 6 1 1 | 13 6 | (-) 659 | -0.148856 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9963
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190969
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059422
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.0950 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 13.6158 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.7581 % / 85.6261 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3970
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 10 | | -0.237040 |
|
|||
|
| 2 3 | 2 1 | 11 | | 0.106939 |
|
|||
|
| 3 2 | 1 1 | 5 | | 0.237040 |
|
|||
|
| 3 2 | 2 1 | 6 | | -0.106939 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 6 6 | (-) 126 | 0.569485 |
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 7 6 | (-) 127 | -0.453019 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 6 7 | (-) 150 | -0.453019 |
|
|||
|
| 3 2 1 1 | 2 2 2 2 | 7 7 | (-) 151 | 0.270691 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9712
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.073799
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.185886
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.360109
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.360504 9.809805
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.360504
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.360505 9.809848
|
|||
|
|
|||
|
Converged root to diff. -0.000002 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -105.335390375426670
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.8098 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.5201 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0636 % / 8.4163 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2852
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 3 | | 0.956471 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 2 7 1 1 | 2 7 | (-) 662 | -0.059909 |
|
|||
|
| 2 1 3 1 | 2 6 1 1 | 11 6 | (-) 657 | 0.187054 |
|
|||
|
| 2 1 3 1 | 3 6 1 1 | 12 6 | (-) 658 | -0.134370 |
|
|||
|
| 2 1 3 1 | 4 6 1 1 | 13 6 | (-) 659 | -0.145918 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9964
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191332
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.058241
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -105.4328182115
|
|||
|
Total MP2 energy: -105.6865416722
|
|||
|
Total CC2 energy: -105.6970239810
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.1342054 | 3.65191 | 29454.680 | 87.84 |
|
|||
|
| ^1A1 | 2 | 0.1657293 | 4.50972 | 36373.386 | 88.92 |
|
|||
|
| ^1A1 | 3 | 0.2024305 | 5.50842 | 44428.370 | 89.12 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.0398533 | 1.08446 | 8746.783 | 99.36 |
|
|||
|
| ^3A1 | 2 | 0.1403523 | 3.81918 | 30803.774 | 96.16 |
|
|||
|
| ^3A1 | 3 | 0.1935416 | 5.26654 | 42477.475 | 95.64 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.1312741 | 3.57215 | 28811.331 | 83.07 |
|
|||
|
| ^1B1 | 2 | 0.2587479 | 7.04089 | 56788.596 | 86.37 |
|
|||
|
| ^1B1 | 3 | 0.4037230 | 10.98586 | 88606.945 | 87.91 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.1323829 | 3.60232 | 29054.687 | 95.80 |
|
|||
|
| ^3B1 | 2 | 0.2509047 | 6.82746 | 55067.213 | 96.67 |
|
|||
|
| ^3B1 | 3 | 0.4010100 | 10.91204 | 88011.512 | 97.01 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.1312741 | 3.57215 | 28811.331 | 83.07 |
|
|||
|
| ^1B2 | 2 | 0.2587479 | 7.04089 | 56788.596 | 86.37 |
|
|||
|
| ^1B2 | 3 | 0.4037230 | 10.98586 | 88606.945 | 87.91 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.1323829 | 3.60232 | 29054.687 | 95.80 |
|
|||
|
| ^3B2 | 2 | 0.2509047 | 6.82746 | 55067.213 | 96.67 |
|
|||
|
| ^3B2 | 3 | 0.4010100 | 10.91204 | 88011.512 | 97.01 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.3643843 | 9.91540 | 79973.109 | 87.19 |
|
|||
|
| ^1A2 | 2 | 0.5069739 | 13.79546 | 111267.914 | 83.71 |
|
|||
|
| ^1A2 | 3 | 0.5082555 | 13.83034 | 111549.191 | 83.72 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.3675572 | 10.00174 | 80669.480 | 96.84 |
|
|||
|
| ^3A2 | 2 | 0.5065317 | 13.78343 | 111170.854 | 92.53 |
|
|||
|
| ^3A2 | 3 | 0.5088379 | 13.84618 | 111677.018 | 92.39 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -105.5628185832
|
|||
|
2 ^1A1 -105.5312946406
|
|||
|
3 ^1A1 -105.4945934316
|
|||
|
1 ^3A1 -105.6571707067
|
|||
|
2 ^3A1 -105.5566716586
|
|||
|
3 ^3A1 -105.5034823639
|
|||
|
1 ^1B1 -105.5657498956
|
|||
|
2 ^1B1 -105.4382760983
|
|||
|
3 ^1B1 -105.2933010296
|
|||
|
1 ^3B1 -105.5646410843
|
|||
|
2 ^3B1 -105.4461192971
|
|||
|
3 ^3B1 -105.2960140226
|
|||
|
1 ^1B2 -105.5657498956
|
|||
|
2 ^1B2 -105.4382760983
|
|||
|
3 ^1B2 -105.2933010296
|
|||
|
1 ^3B2 -105.5646410843
|
|||
|
2 ^3B2 -105.4461192971
|
|||
|
3 ^3B2 -105.2960140226
|
|||
|
1 ^1A2 -105.3326396805
|
|||
|
2 ^1A2 -105.1900500552
|
|||
|
3 ^1A2 -105.1887684667
|
|||
|
1 ^3A2 -105.3294667809
|
|||
|
2 ^3A2 -105.1904922936
|
|||
|
3 ^3A2 -105.1881860422
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -105.4328182115
|
|||
|
Total RSTAR energy: -105.6970239810
|
|||
|
Total CCSD energy: -105.6859623860
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.1399466 | 3.80814 | 30714.729 | 77.52 |
|
|||
|
| ^1A1 | 2 | 0.1640137 | 4.46304 | 35996.843 | 79.34 |
|
|||
|
| ^1A1 | 3 | 0.2082256 | 5.66611 | 45700.229 | 82.49 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.0302061 | 0.82195 | 6629.474 | 99.48 |
|
|||
|
| ^3A1 | 2 | 0.1452877 | 3.95348 | 31886.964 | 94.50 |
|
|||
|
| ^3A1 | 3 | 0.2006823 | 5.46084 | 44044.677 | 93.68 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.1414615 | 3.84936 | 31047.212 | 78.34 |
|
|||
|
| ^1B1 | 2 | 0.2545472 | 6.92658 | 55866.655 | 78.13 |
|
|||
|
| ^1B1 | 3 | 0.4005645 | 10.89991 | 87913.747 | 80.36 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.1372157 | 3.73383 | 30115.364 | 94.09 |
|
|||
|
| ^3B1 | 2 | 0.2477581 | 6.74184 | 54376.625 | 94.12 |
|
|||
|
| ^3B1 | 3 | 0.3948009 | 10.74308 | 86648.772 | 94.53 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.1414615 | 3.84936 | 31047.212 | 78.34 |
|
|||
|
| ^1B2 | 2 | 0.2545472 | 6.92658 | 55866.655 | 78.13 |
|
|||
|
| ^1B2 | 3 | 0.4005645 | 10.89991 | 87913.747 | 80.36 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.1372157 | 3.73383 | 30115.364 | 94.09 |
|
|||
|
| ^3B2 | 2 | 0.2477581 | 6.74184 | 54376.625 | 94.12 |
|
|||
|
| ^3B2 | 3 | 0.3948009 | 10.74308 | 86648.772 | 94.53 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.3601381 | 9.79986 | 79041.171 | 79.45 |
|
|||
|
| ^1A2 | 2 | 0.6177946 | 16.81105 | 135590.237 | 90.09 |
|
|||
|
| ^1A2 | 3 | 0.6209238 | 16.89620 | 136277.025 | 91.16 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.3606824 | 9.81467 | 79160.646 | 94.19 |
|
|||
|
| ^3A2 | 2 | 0.6161278 | 16.76569 | 135224.411 | 97.31 |
|
|||
|
| ^3A2 | 3 | 0.6212250 | 16.90439 | 136343.124 | 96.92 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -105.5460157835
|
|||
|
2 ^1A1 -105.5219487014
|
|||
|
3 ^1A1 -105.4777368176
|
|||
|
1 ^3A1 -105.6557562788
|
|||
|
2 ^3A1 -105.5406746869
|
|||
|
3 ^3A1 -105.4852800693
|
|||
|
1 ^1B1 -105.5445008787
|
|||
|
2 ^1B1 -105.4314151736
|
|||
|
3 ^1B1 -105.2853978773
|
|||
|
1 ^3B1 -105.5487466895
|
|||
|
2 ^3B1 -105.4382042482
|
|||
|
3 ^3B1 -105.2911615278
|
|||
|
1 ^1B2 -105.5445008787
|
|||
|
2 ^1B2 -105.4314151736
|
|||
|
3 ^1B2 -105.2853978773
|
|||
|
1 ^3B2 -105.5487466895
|
|||
|
2 ^3B2 -105.4382042482
|
|||
|
3 ^3B2 -105.2911615278
|
|||
|
1 ^1A2 -105.3258243071
|
|||
|
2 ^1A2 -105.0681678014
|
|||
|
3 ^1A2 -105.0650385692
|
|||
|
1 ^3A2 -105.3252799395
|
|||
|
2 ^3A2 -105.0698346307
|
|||
|
3 ^3A2 -105.0647373973
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -105.4328182115
|
|||
|
Total RSTAR energy: -105.6859623860
|
|||
|
Total CC3 energy: -105.6958956803
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.1339247 | 3.64428 | 29393.071 | 71.33 |
|
|||
|
| ^1A1 | 2 | 0.1571879 | 4.27730 | 34498.756 | 75.98 |
|
|||
|
| ^1A1 | 3 | 0.2053233 | 5.58713 | 45063.256 | 77.07 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.0364926 | 0.99301 | 8009.202 | 99.42 |
|
|||
|
| ^3A1 | 2 | 0.1456499 | 3.96334 | 31966.466 | 91.88 |
|
|||
|
| ^3A1 | 3 | 0.1992826 | 5.42276 | 43737.485 | 90.84 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.1393405 | 3.79165 | 30581.701 | 71.40 |
|
|||
|
| ^1B1 | 2 | 0.2525626 | 6.87258 | 55431.093 | 71.58 |
|
|||
|
| ^1B1 | 3 | 0.3988878 | 10.85429 | 87545.746 | 74.18 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.1365588 | 3.71595 | 29971.188 | 91.33 |
|
|||
|
| ^3B1 | 2 | 0.2471227 | 6.72455 | 54237.156 | 91.55 |
|
|||
|
| ^3B1 | 3 | 0.3934896 | 10.70740 | 86360.984 | 91.89 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.1393405 | 3.79165 | 30581.701 | 71.40 |
|
|||
|
| ^1B2 | 2 | 0.2525626 | 6.87258 | 55431.093 | 71.58 |
|
|||
|
| ^1B2 | 3 | 0.3988878 | 10.85429 | 87545.746 | 74.18 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.1365588 | 3.71595 | 29971.188 | 91.33 |
|
|||
|
| ^3B2 | 2 | 0.2471227 | 6.72455 | 54237.156 | 91.55 |
|
|||
|
| ^3B2 | 3 | 0.3934896 | 10.70740 | 86360.984 | 91.89 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.3589849 | 9.76848 | 78788.075 | 72.93 |
|
|||
|
| ^1A2 | 2 | 0.5535578 | 15.06307 | 121491.900 | 4.74 |
|
|||
|
| ^1A2 | 3 | 0.5933163 | 16.14496 | 130217.874 | 73.73 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.3605053 | 9.80985 | 79121.768 | 91.52 |
|
|||
|
| ^3A2 | 2 | 0.5547325 | 15.09504 | 121749.719 | 13.62 |
|
|||
|
| ^3A2 | 3 | 0.5894992 | 16.04109 | 129380.125 | 89.00 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -105.5619709916
|
|||
|
2 ^1A1 -105.5387077810
|
|||
|
3 ^1A1 -105.4905723779
|
|||
|
1 ^3A1 -105.6594030719
|
|||
|
2 ^3A1 -105.5502457413
|
|||
|
3 ^3A1 -105.4966130319
|
|||
|
1 ^1B1 -105.5565551960
|
|||
|
2 ^1B1 -105.4433330355
|
|||
|
3 ^1B1 -105.2970079065
|
|||
|
1 ^3B1 -105.5593369004
|
|||
|
2 ^3B1 -105.4487730126
|
|||
|
3 ^3B1 -105.3024060810
|
|||
|
1 ^1B2 -105.5565551960
|
|||
|
2 ^1B2 -105.4433330355
|
|||
|
3 ^1B2 -105.2970079065
|
|||
|
1 ^3B2 -105.5593369004
|
|||
|
2 ^3B2 -105.4487730126
|
|||
|
3 ^3B2 -105.3024060810
|
|||
|
1 ^1A2 -105.3369107954
|
|||
|
2 ^1A2 -105.1423378479
|
|||
|
3 ^1A2 -105.1025793830
|
|||
|
1 ^3A2 -105.3353903754
|
|||
|
2 ^3A2 -105.1411631399
|
|||
|
3 ^3A2 -105.1063964513
|
|||
|
|
|||
|
1 a.u. = 27.21138 eV.
|
|||
|
1 a.u. = 219474.62934 cm-1.
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* END OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
CPU and wall time for CC : 709.991 116.654
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 16:46:10 2019
|
|||
|
Host name : nazare065.cluster
|
|||
|
|
|||
|
|
|||
|
.-------------------------------------.
|
|||
|
| End of Coupled Cluster Section (CC) |
|
|||
|
`-------------------------------------'
|
|||
|
|
|||
|
Total CPU time used in DALTON: 11 minutes 50 seconds
|
|||
|
Total wall time used in DALTON: 1 minute 57 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 16:46:10 2019
|
|||
|
Host name : nazare065.cluster
|