8188 lines
326 KiB
Plaintext
8188 lines
326 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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|
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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
|
||
the code or for the correctness of the results.
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|
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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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|
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See the home page "http://daltonprogram.org" for further information.
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|
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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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|
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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 15:30:06 2019
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Host name : nazare022.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/BF/DZ
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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Compilation information
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-----------------------
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Who compiled | blondel-a
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Host | jaws.cluster
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||
System | Linux-3.10.0-862.9.1.el7.x86_64
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||
CMake generator | Unix Makefiles
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||
Processor | x86_64
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||
64-bit integers | ON
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||
MPI | OFF
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||
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| 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
|
||
C compiler version | icc (ICC) 18.0.3 20180410
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||
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/icpc
|
||
C++ compiler version | icpc (ICC) 18.0.3 20180410
|
||
Static linking | ON
|
||
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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||
|
||
|
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Content of the .dal input file
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||
----------------------------------
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**DALTON INPUT
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||
.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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.DEROVL
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||
.DERHAM
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||
**WAVE FUNCTIONS
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||
.CC
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||
*CC INP
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||
.CC2
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||
.CCSD
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||
.CC3
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*CCEXCI
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||
.NCCEXCI
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||
3 3 3 3
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3 3 3 3
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**END OF DALTON INPUT
|
||
|
||
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Content of the .mol file
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||
----------------------------
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BASIS
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||
cc-pVDZ
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CO/Scan
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Dalton Run w/o symmetry
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AtomTypes=2 Charge=0 Cartesian
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||
Charge=5.0 Atoms=1
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||
B 0.0000000 0.0000000000 0.000
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||
Charge=9.0 Atoms=1
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||
F 0.00000000 0.0000000000 1.500
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||
|
||
|
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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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--------------------------------------------------------------------------------
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Overall default print level: 0
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Print level for DALTON.STAT: 1
|
||
|
||
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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****************************************************************************
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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: 5.00000
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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 = 5 :
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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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|
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SYMADD: Requested addition of symmetry
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--------------------------------------
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|
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Symmetry test threshold: 5.00E-06
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|
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@ The molecule is centered at center of mass and rotated
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@ so principal axes of inertia are along coordinate axes.
|
||
|
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Symmetry class found: C(oo,v)
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||
|
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Symmetry Independent Centres
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----------------------------
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9 : 0.00000000 0.00000000 0.55032385 Isotope 1
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5 : 0.00000000 0.00000000 -0.94967615 Isotope 1
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||
|
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The following elements were found: X Y
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||
|
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SYMGRP: Point group information
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-------------------------------
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@ Full point group is: C(oo,v)
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@ Represented as: C2v
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@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
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||
|
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* The point group was generated by:
|
||
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Reflection in the yz-plane
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||
Reflection in the xz-plane
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||
|
||
* Group multiplication table
|
||
|
||
| 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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||
|
||
* Character table
|
||
|
||
| E C2z Oxz Oyz
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||
-----+--------------------
|
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A1 | 1 1 1 1
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||
B1 | 1 -1 1 -1
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||
B2 | 1 -1 -1 1
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||
A2 | 1 1 -1 -1
|
||
|
||
* Direct product table
|
||
|
||
| A1 B1 B2 A2
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||
-----+--------------------
|
||
A1 | A1 B1 B2 A2
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||
B1 | B1 A1 A2 B2
|
||
B2 | B2 A2 A1 B1
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||
A2 | A2 B2 B1 A1
|
||
|
||
|
||
Isotopic Masses
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||
---------------
|
||
|
||
B 11.009305
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||
F 18.998403
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||
|
||
Total mass: 30.007708 amu
|
||
Natural abundance: 80.100 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 -0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 2
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVDZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
B 1 5.0000 27 15 [9s4p1d|3s2p1d]
|
||
F 1 9.0000 27 15 [9s4p1d|3s2p1d]
|
||
----------------------------------------------------------------------
|
||
total: 2 14.0000 54 30
|
||
----------------------------------------------------------------------
|
||
Cartesian basis used.
|
||
(Note that d, f, ... atomic GTOs are not all normalized.)
|
||
|
||
Threshold for neglecting AO integrals: 1.00D-12
|
||
|
||
|
||
Cartesian Coordinates (a.u.)
|
||
----------------------------
|
||
|
||
Total number of coordinates: 6
|
||
B : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.9496761465
|
||
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.5503238535
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 2 2 2 0
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 B z 3
|
||
2 F z 6
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
3 B x 1
|
||
4 F x 4
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
5 B y 2
|
||
6 F y 5
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
B F
|
||
------ ------
|
||
B : 0.000000
|
||
F : 0.793766 0.000000
|
||
|
||
|
||
Max interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr)
|
||
between atoms 2 and 1, "F " and "B ".
|
||
|
||
Min YX interatomic separation is 0.7938 Angstrom ( 1.5000 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 B 0.793766
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 4.391663 0.000000 1.000000 0.000000
|
||
IC 4.391663 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 115076.92 MHz ( 3.838553 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 30.000000000000 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 16 6 6 2
|
||
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 B s 1
|
||
2 B s 2
|
||
3 B s 3
|
||
4 B pz 6
|
||
5 B pz 9
|
||
6 B dxx 10
|
||
7 B dyy 13
|
||
8 B 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 B px 4
|
||
18 B px 7
|
||
19 B dxz 12
|
||
20 F px 19
|
||
21 F px 22
|
||
22 F dxz 27
|
||
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
23 B py 5
|
||
24 B py 8
|
||
25 B dyz 14
|
||
26 F py 20
|
||
27 F py 23
|
||
28 F dyz 29
|
||
|
||
|
||
Symmetry A2 ( 4)
|
||
|
||
29 B 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 0.20453395 0.51987341 1.73411103
|
||
|
||
|
||
|
||
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
|
||
-26.390174 -7.796950 -1.794735 -0.756209 -0.336197
|
||
-0.110835
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 2
|
||
-0.829526 -0.210374
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 3
|
||
-0.829526 -0.210374
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 15:30:06 2019
|
||
Host name : nazare022.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 14
|
||
@ 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 7 | 5 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
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 14 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 -122.784340124 3.51D+00 -1.23D+02 5 1 1 0
|
||
Virial theorem: -V/T = 1.979965
|
||
@ MULPOP B -0.12; F 0.12;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -123.299517740 1.08D+00 -5.15D-01 5 1 1 0
|
||
Virial theorem: -V/T = 1.951959
|
||
@ MULPOP B -0.45; F 0.45;
|
||
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -123.339644723 2.49D-01 -4.01D-02 5 1 1 0
|
||
Virial theorem: -V/T = 1.966993
|
||
@ MULPOP B -0.67; F 0.67;
|
||
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -123.343636461 5.74D-02 -3.99D-03 5 1 1 0
|
||
Virial theorem: -V/T = 1.964584
|
||
@ MULPOP B -0.65; F 0.65;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -123.343947759 1.18D-02 -3.11D-04 5 1 1 0
|
||
Virial theorem: -V/T = 1.965004
|
||
@ MULPOP B -0.68; F 0.68;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -123.343969902 1.79D-03 -2.21D-05 5 1 1 0
|
||
Virial theorem: -V/T = 1.964935
|
||
@ MULPOP B -0.68; F 0.68;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -123.343970467 3.05D-04 -5.65D-07 5 1 1 0
|
||
Virial theorem: -V/T = 1.964948
|
||
@ MULPOP B -0.68; F 0.68;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -123.343970478 3.22D-05 -1.07D-08 5 1 1 0
|
||
Virial theorem: -V/T = 1.964945
|
||
@ MULPOP B -0.68; F 0.68;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -123.343970478 2.38D-06 -1.17D-10 5 1 1 0
|
||
Virial theorem: -V/T = 1.964946
|
||
@ MULPOP B -0.68; F 0.68;
|
||
-----------------------------------------------------------------------------
|
||
@ 10 -123.343970478 3.54D-07 -3.41D-13 5 1 1 0
|
||
|
||
@ *** DIIS converged in 10 iterations !
|
||
@ Converged SCF energy, gradient: -123.343970477899 3.54D-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 : 14
|
||
Orbital occupations : 5 1 1 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 A1 -26.46248534 -7.68911680 -1.95554937 -1.01047742 -0.35121076
|
||
0.23515899 0.44844473 0.88280530 0.94001512 1.43257577
|
||
1.76273569 2.42978781 3.29330623 3.84873930 5.69923559
|
||
8.01720308
|
||
|
||
2 B1 -0.98957152 0.18712996 0.58120096 1.26585710 1.41461540
|
||
4.30978455
|
||
|
||
3 B2 -0.98957152 0.18712996 0.58120096 1.26585710 1.41461540
|
||
4.30978455
|
||
|
||
4 A2 0.88280530 3.84873930
|
||
|
||
E(LUMO) : 0.18712996 au (symmetry 2)
|
||
- E(HOMO) : -0.35121076 au (symmetry 1)
|
||
------------------------------------------
|
||
gap : 0.53834072 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.031 0.008
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -123.343970477899
|
||
@ Nuclear repulsion: 30.000000000000
|
||
@ Electronic energy: -153.343970477899
|
||
|
||
@ Final gradient norm: 0.000000354382
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 15:30:06 2019
|
||
Host name : nazare022.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 B :s -0.0010 1.0050 -0.0527 0.0156 0.0425 -0.0710 -0.1933
|
||
2 B :s -0.0028 0.0490 0.6054 -0.5731 -0.5453 -0.2659 -1.1081
|
||
3 B :s 0.0013 -0.0253 -0.3452 0.3609 -0.3446 1.1993 2.4828
|
||
4 B :pz -0.0020 0.0317 0.5008 -0.5744 0.5681 0.1873 1.0475
|
||
5 B :pz 0.0012 -0.0154 -0.2511 0.3101 -0.1264 1.0620 -1.0845
|
||
6 B :dxx 0.0004 -0.0023 -0.0170 0.0158 -0.0137 -0.0696 -0.2454
|
||
7 B :dyy 0.0004 -0.0023 -0.0170 0.0158 -0.0137 -0.0696 -0.2454
|
||
8 B :dzz -0.0002 0.0034 0.0547 -0.0574 0.0340 0.0060 -0.2205
|
||
9 F :s 1.0013 -0.0029 0.0096 -0.0161 0.0113 0.0220 0.0362
|
||
10 F :s 0.0089 0.0350 1.0058 0.1718 0.1912 -0.1895 0.1370
|
||
11 F :s -0.0028 -0.0506 -0.5147 0.5533 -0.0860 -0.8012 -0.5445
|
||
12 F :pz -0.0032 -0.0319 -0.2682 1.0122 -0.0704 -0.1054 -0.0823
|
||
13 F :pz 0.0017 0.0234 0.1775 -0.2330 0.0691 -0.0731 0.4227
|
||
14 F :dxx -0.0012 -0.0015 0.0012 0.0034 -0.0048 0.0147 0.0101
|
||
15 F :dyy -0.0012 -0.0015 0.0012 0.0034 -0.0048 0.0147 0.0101
|
||
16 F :dzz -0.0005 0.0056 0.0233 -0.0223 0.0128 0.0013 -0.0179
|
||
|
||
Orbital 8 9 10 11 12 13 14
|
||
1 B :s -0.0000 -0.3193 0.9412 -0.2082 0.4821 -1.5817 -0.0000
|
||
2 B :s -0.0000 -1.4862 4.3318 0.5327 0.6542 -6.0381 -0.0000
|
||
3 B :s 0.0000 0.3234 -2.4413 1.2993 -1.1307 3.5807 0.0000
|
||
4 B :pz -0.0000 0.0842 -0.1285 -0.6099 -0.6434 -3.5418 0.0000
|
||
5 B :pz 0.0000 -0.4811 -0.5227 0.5565 0.5168 1.5650 -0.0000
|
||
6 B :dxx 0.4950 0.4378 -0.2113 -0.4868 0.5476 0.2078 0.1235
|
||
7 B :dyy -0.4950 0.4378 -0.2113 -0.4868 0.5476 0.2078 -0.1235
|
||
8 B :dzz -0.0000 -0.4664 -0.9530 -0.7282 -0.0597 -0.5846 0.0000
|
||
9 F :s -0.0000 -0.0302 -0.0713 0.3323 0.6944 0.0730 -0.0000
|
||
10 F :s -0.0000 -0.2597 -0.4611 1.4457 2.6636 0.4624 -0.0000
|
||
11 F :s 0.0000 1.3203 0.8371 -1.2906 -3.5089 3.4591 0.0000
|
||
12 F :pz 0.0000 0.4338 -0.5589 0.7167 -0.7048 -0.9609 0.0000
|
||
13 F :pz -0.0000 -0.4318 1.9754 -0.9287 1.4180 -0.3075 -0.0000
|
||
14 F :dxx 0.0226 0.0065 -0.0324 0.0807 0.0531 0.1622 -0.5097
|
||
15 F :dyy -0.0226 0.0065 -0.0324 0.0807 0.0531 0.1622 0.5097
|
||
16 F :dzz 0.0000 -0.0205 0.0045 0.0438 0.2856 -0.3444 -0.0000
|
||
|
||
Orbital 15
|
||
1 B :s 3.6403
|
||
2 B :s 11.8263
|
||
3 B :s -6.8854
|
||
4 B :pz 5.0705
|
||
5 B :pz -2.5329
|
||
6 B :dxx -0.3051
|
||
7 B :dyy -0.3051
|
||
8 B :dzz 0.2328
|
||
9 F :s 0.2980
|
||
10 F :s 1.0167
|
||
11 F :s -6.9424
|
||
12 F :pz 0.7781
|
||
13 F :pz 2.2987
|
||
14 F :dxx 0.2866
|
||
15 F :dyy 0.2866
|
||
16 F :dzz -0.5796
|
||
|
||
Molecular orbitals for symmetry species 2 (B1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6
|
||
1 B :px -0.4151 -0.2392 1.8070 1.4932 0.0394 1.3769
|
||
2 B :px 0.2002 -0.9298 -1.4836 -0.2892 -0.3623 -0.6030
|
||
3 B :dxz -0.0848 -0.0339 -0.2092 1.5970 0.3196 0.6675
|
||
4 F :px -0.9430 0.3251 -0.2914 0.1114 -1.3232 0.0720
|
||
5 F :px 0.1703 0.2098 -0.1566 -2.0509 1.5566 -1.0505
|
||
6 F :dxz 0.0451 -0.0064 -0.0427 -0.0637 0.0273 1.1123
|
||
|
||
Molecular orbitals for symmetry species 3 (B2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6
|
||
1 B :py -0.4151 -0.2392 1.8070 1.4932 0.0394 1.3769
|
||
2 B :py 0.2002 -0.9298 -1.4836 -0.2892 -0.3623 -0.6030
|
||
3 B :dyz -0.0848 -0.0339 -0.2092 1.5970 0.3196 0.6675
|
||
4 F :py -0.9430 0.3251 -0.2914 0.1114 -1.3232 0.0720
|
||
5 F :py 0.1703 0.2098 -0.1566 -2.0509 1.5566 -1.0505
|
||
6 F :dyz 0.0451 -0.0064 -0.0427 -0.0637 0.0273 1.1123
|
||
|
||
Molecular orbitals for symmetry species 4 (A2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2
|
||
1 B :dxy -0.9900 -0.2469
|
||
2 F :dxy -0.0451 1.0194
|
||
|
||
Total CPU time used in SIRIUS : 0.06 seconds
|
||
Total wall time used in SIRIUS : 0.02 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 15:30:06 2019
|
||
Host name : nazare022.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 *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 65
|
||
Number of t2 amplitudes : 3837
|
||
Total number of amplitudes in ccsd : 3902
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -123.5838571029956228
|
||
Iter. 1: Coupled cluster CC2 energy : -123.5837597640271639
|
||
Iter. 2: Coupled cluster CC2 energy : -123.5851566876388290
|
||
Iter. 3: Coupled cluster CC2 energy : -123.5853617666080879
|
||
Iter. 4: Coupled cluster CC2 energy : -123.5853384295995738
|
||
Iter. 5: Coupled cluster CC2 energy : -123.5853371270226404
|
||
Iter. 6: Coupled cluster CC2 energy : -123.5853377935000879
|
||
Iter. 7: Coupled cluster CC2 energy : -123.5853377827715036
|
||
Iter. 8: Coupled cluster CC2 energy : -123.5853377591068636
|
||
Iter. 9: Coupled cluster CC2 energy : -123.5853377597838971
|
||
|
||
CC2 energy converged to within 0.10D-07 is -123.585337759784
|
||
Final 2-norm of the CC vector function: 2.33810482D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -123.3439704779
|
||
|
||
Total MP2 energy: -123.5838571030
|
||
|
||
Total CC2 energy: -123.5853377598
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 3902
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 45
|
||
Start vector guessed from diagonal
|
||
... selected element no. 46
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3534749356 9.6185422808
|
||
2 0.5578814076 15.1807253269
|
||
3 0.7939323426 21.6039980110
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -123.231862824198515
|
||
@@ 1 2 -123.027456352143901
|
||
@@ 1 3 -122.791405417190660
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6185 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8230 %
|
||
|
||
Double Excitation Contribution : 2.1770 %
|
||
|
||
||T1||/||T2|| : 6.7034
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 45 | | 0.987345 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | 0.051997 |
|
||
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.092937 |
|
||
| 1 1 1 1 | 4 1 5 5 | 48 45 | 1173 | 0.032626 |
|
||
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.041689 |
|
||
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.041690 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9954
|
||
|
||
Printed all single excitations greater than 0.197811
|
||
|
||
Printed all double excitations greater than 0.029509
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1807 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5040 %
|
||
|
||
Double Excitation Contribution : 1.4960 %
|
||
|
||
||T1||/||T2|| : 8.1145
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 46 | | 0.986698 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | 0.055133 |
|
||
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.036632 |
|
||
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.039136 |
|
||
| 2 2 1 1 | 2 2 5 5 | 22 22 | 2398 | -0.028926 |
|
||
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.036623 |
|
||
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.039133 |
|
||
| 3 3 1 1 | 2 2 5 5 | 22 22 | 3139 | -0.028926 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9920
|
||
|
||
Printed all single excitations greater than 0.198498
|
||
|
||
Printed all double excitations greater than 0.024462
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.6040 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4767 %
|
||
|
||
Double Excitation Contribution : 3.5233 %
|
||
|
||
||T1||/||T2|| : 5.2328
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 56 | | 0.672792 |
|
||
| 3 3 | 1 1 | 61 | | -0.672812 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.048823 |
|
||
| 3 2 3 2 | 4 1 1 1 | 64 56 | 2072 | 0.041409 |
|
||
| 3 2 3 2 | 1 4 1 1 | 61 59 | 1889 | -0.041410 |
|
||
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.048826 |
|
||
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.046555 |
|
||
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.046554 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9580
|
||
|
||
Printed all single excitations greater than 0.196445
|
||
|
||
Printed all double excitations greater than 0.037541
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 7739
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 45
|
||
Start vector guessed from diagonal
|
||
... selected element no. 46
|
||
Start vector guessed from diagonal
|
||
... selected element no. 56
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3244163791 8.8278187350
|
||
2 0.4472424679 12.1700866279
|
||
3 0.7489978560 20.3812684311
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -123.260921380708027
|
||
@@ 1 2 -123.138095291924003
|
||
@@ 1 3 -122.836339903817731
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8278 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5598 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0883 % / 0.3519 %
|
||
|
||
||T1||/||T2|| : 15.0394
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 45 | | 0.991230 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.032782 |
|
||
| 1 1 1 1 | 4 1 5 5 | 48 45 | (-) 1173 | 0.022752 |
|
||
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.020015 |
|
||
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.020015 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
|
||
Printed all single excitations greater than 0.199559
|
||
|
||
|
||
Printed all double excitations greater than 0.013269
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1701 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.8321 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0289 % / 0.1390 %
|
||
|
||
||T1||/||T2|| : 24.3840
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 46 | | 0.993300 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.011059 |
|
||
| 1 1 1 1 | 4 2 5 5 | 48 46 | (-) 1174 | 0.010418 |
|
||
| 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | -0.013916 |
|
||
| 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | -0.013918 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9936
|
||
|
||
|
||
Printed all single excitations greater than 0.199832
|
||
|
||
|
||
Printed all double excitations greater than 0.008195
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3813 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0369 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4138 % / 0.5493 %
|
||
|
||
||T1||/||T2|| : 10.1406
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 56 | | 0.649293 |
|
||
| 2 2 | 2 1 | 57 | | -0.211699 |
|
||
| 3 3 | 1 1 | 61 | | 0.649265 |
|
||
| 3 3 | 2 1 | 62 | | -0.211691 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 4 1 1 1 | 59 56 | (-) 1767 | 0.021736 |
|
||
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.033036 |
|
||
| 3 3 3 3 | 4 1 1 1 | 64 61 | (-) 2077 | 0.021735 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9668
|
||
|
||
|
||
Printed all single excitations greater than 0.199035
|
||
|
||
|
||
Printed all double excitations greater than 0.019628
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3268
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 21
|
||
Start vector guessed from diagonal
|
||
... selected element no. 22
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3083455117 8.3905081889
|
||
2 0.5837453979 15.8845203041
|
||
3 0.7790861787 21.2000133408
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -123.276992248059656
|
||
@@ 2 2 -123.001592361846392
|
||
@@ 2 3 -122.806251581100483
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3905 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6463 %
|
||
|
||
Double Excitation Contribution : 2.3537 %
|
||
|
||
||T1||/||T2|| : 6.4409
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 21 | | 0.984881 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.054834 |
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.087523 |
|
||
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.034374 |
|
||
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.052622 |
|
||
| 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.034374 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9929
|
||
|
||
Printed all single excitations greater than 0.197632
|
||
|
||
Printed all double excitations greater than 0.030684
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8845 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8757 %
|
||
|
||
Double Excitation Contribution : 2.1243 %
|
||
|
||
||T1||/||T2|| : 6.7877
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 5 | 22 | | 0.983855 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.031519 |
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.092866 |
|
||
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.039117 |
|
||
| 2 1 1 1 | 1 5 2 4 | 6 38 | 1412 | 0.031786 |
|
||
| 4 3 1 1 | 2 2 3 4 | 6 17 | 2796 | -0.031786 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9905
|
||
|
||
Printed all single excitations greater than 0.197864
|
||
|
||
Printed all double excitations greater than 0.029150
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.2000 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7521 %
|
||
|
||
Double Excitation Contribution : 4.2479 %
|
||
|
||
||T1||/||T2|| : 4.7477
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | 0.952717 |
|
||
| 2 1 | 2 4 | 17 | | -0.203734 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 5 5 3 | 21 27 | 1009 | -0.045003 |
|
||
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.078746 |
|
||
| 2 1 1 1 | 1 6 2 3 | 6 28 | 1032 | 0.047060 |
|
||
| 2 1 1 1 | 3 6 2 3 | 8 28 | 1034 | 0.060893 |
|
||
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.068572 |
|
||
| 2 1 1 1 | 1 6 3 3 | 11 28 | 1037 | 0.044969 |
|
||
| 2 1 1 1 | 3 6 3 3 | 13 28 | 1039 | 0.059922 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9867
|
||
|
||
Printed all single excitations greater than 0.195706
|
||
|
||
Printed all double excitations greater than 0.041221
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6498
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 21
|
||
Start vector guessed from diagonal
|
||
... selected element no. 22
|
||
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 0.2183707819 5.9421712464
|
||
2 0.5144818282 13.9997626970
|
||
3 0.7643673742 20.7994942966
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -123.366966977886861
|
||
@@ 2 2 -123.070855931553368
|
||
@@ 2 3 -122.820970385595373
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9422 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.7337 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0460 % / 0.2203 %
|
||
|
||
||T1||/||T2|| : 19.3526
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 21 | | 0.958057 |
|
||
| 2 1 | 2 5 | 22 | | -0.277242 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.011187 |
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.023555 |
|
||
| 2 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | -0.012426 |
|
||
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.010468 |
|
||
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.012275 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9979
|
||
|
||
|
||
Printed all single excitations greater than 0.199734
|
||
|
||
|
||
Printed all double excitations greater than 0.010321
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9998 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.7621 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0479 % / 0.1899 %
|
||
|
||
||T1||/||T2|| : 20.4796
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 21 | | 0.272230 |
|
||
| 2 1 | 2 5 | 22 | | 0.960233 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.011781 |
|
||
| 2 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | -0.010229 |
|
||
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.015029 |
|
||
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.013605 |
|
||
| 2 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | -0.012249 |
|
||
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.013432 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9986
|
||
|
||
|
||
Printed all single excitations greater than 0.199762
|
||
|
||
|
||
Printed all double excitations greater than 0.009754
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7995 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5035 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5045 % / 0.9920 %
|
||
|
||
||T1||/||T2|| : 8.1131
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | 0.950866 |
|
||
| 2 1 | 2 4 | 17 | | -0.256352 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.030921 |
|
||
| 2 1 1 1 | 3 6 2 3 | 8 28 | (+) 1034 | 0.031602 |
|
||
| 2 1 1 1 | 3 6 2 3 | 8 28 | (-) 1034 | -0.029573 |
|
||
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | -0.029169 |
|
||
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.033626 |
|
||
| 2 1 1 1 | 3 6 3 3 | 13 28 | (+) 1039 | 0.027233 |
|
||
| 2 1 1 1 | 3 6 3 3 | 13 28 | (-) 1039 | -0.029438 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9881
|
||
|
||
|
||
Printed all single excitations greater than 0.198498
|
||
|
||
|
||
Printed all double excitations greater than 0.024466
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3268
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 21
|
||
Start vector guessed from diagonal
|
||
... selected element no. 22
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3083455117 8.3905081889
|
||
2 0.5837453979 15.8845203041
|
||
3 0.7790861787 21.2000133408
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -123.276992248059656
|
||
@@ 3 2 -123.001592361846406
|
||
@@ 3 3 -122.806251581100483
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3905 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6463 %
|
||
|
||
Double Excitation Contribution : 2.3537 %
|
||
|
||
||T1||/||T2|| : 6.4409
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 21 | | 0.984881 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.054834 |
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.087523 |
|
||
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.034374 |
|
||
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.052622 |
|
||
| 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.034374 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9929
|
||
|
||
Printed all single excitations greater than 0.197632
|
||
|
||
Printed all double excitations greater than 0.030684
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8845 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8757 %
|
||
|
||
Double Excitation Contribution : 2.1243 %
|
||
|
||
||T1||/||T2|| : 6.7877
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 5 | 22 | | 0.983855 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.031519 |
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.092866 |
|
||
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.039117 |
|
||
| 3 1 1 1 | 1 5 2 4 | 6 38 | 1412 | -0.031786 |
|
||
| 4 2 1 1 | 2 2 3 4 | 6 17 | 2796 | -0.031786 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9905
|
||
|
||
Printed all single excitations greater than 0.197864
|
||
|
||
Printed all double excitations greater than 0.029150
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.2000 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7521 %
|
||
|
||
Double Excitation Contribution : 4.2479 %
|
||
|
||
||T1||/||T2|| : 4.7477
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | 0.952717 |
|
||
| 3 1 | 2 4 | 17 | | -0.203734 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 5 5 3 | 21 27 | 1009 | -0.045003 |
|
||
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.068572 |
|
||
| 3 1 1 1 | 1 6 2 3 | 6 28 | 1032 | 0.044969 |
|
||
| 3 1 1 1 | 3 6 2 3 | 8 28 | 1034 | 0.059922 |
|
||
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.078746 |
|
||
| 3 1 1 1 | 1 6 3 3 | 11 28 | 1037 | 0.047060 |
|
||
| 3 1 1 1 | 3 6 3 3 | 13 28 | 1039 | 0.060893 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9867
|
||
|
||
Printed all single excitations greater than 0.195706
|
||
|
||
Printed all double excitations greater than 0.041221
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6498
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 21
|
||
Start vector guessed from diagonal
|
||
... selected element no. 22
|
||
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 0.2183707819 5.9421712464
|
||
2 0.5144818282 13.9997626970
|
||
3 0.7643673742 20.7994942966
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -123.366966977886861
|
||
@@ 3 2 -123.070855931553368
|
||
@@ 3 3 -122.820970385595373
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9422 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.7337 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0460 % / 0.2203 %
|
||
|
||
||T1||/||T2|| : 19.3526
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 21 | | 0.958057 |
|
||
| 3 1 | 2 5 | 22 | | -0.277242 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.011187 |
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.023555 |
|
||
| 3 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | -0.012426 |
|
||
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.012275 |
|
||
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.010468 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9979
|
||
|
||
|
||
Printed all single excitations greater than 0.199734
|
||
|
||
|
||
Printed all double excitations greater than 0.010321
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9998 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.7621 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0479 % / 0.1899 %
|
||
|
||
||T1||/||T2|| : 20.4796
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 21 | | 0.272230 |
|
||
| 3 1 | 2 5 | 22 | | 0.960233 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.011781 |
|
||
| 3 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | -0.010229 |
|
||
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.015029 |
|
||
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.013605 |
|
||
| 3 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | -0.012249 |
|
||
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.013432 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9986
|
||
|
||
|
||
Printed all single excitations greater than 0.199762
|
||
|
||
|
||
Printed all double excitations greater than 0.009754
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7995 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5035 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5045 % / 0.9920 %
|
||
|
||
||T1||/||T2|| : 8.1131
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | 0.950866 |
|
||
| 3 1 | 2 4 | 17 | | -0.256352 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.033626 |
|
||
| 3 1 1 1 | 3 6 2 3 | 8 28 | (-) 1034 | -0.029438 |
|
||
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.030921 |
|
||
| 3 1 1 1 | 3 6 3 3 | 13 28 | (+) 1039 | 0.031602 |
|
||
| 3 1 1 1 | 3 6 3 3 | 13 28 | (-) 1039 | -0.029573 |
|
||
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | 0.029169 |
|
||
| 2 2 3 1 | 4 5 1 4 | 19 20 | (+) 2869 | -0.027233 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9881
|
||
|
||
|
||
Printed all single excitations greater than 0.198498
|
||
|
||
|
||
Printed all double excitations greater than 0.024466
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2764
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.801
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7936231399 21.5955841773
|
||
2 0.7939322879 21.6039965237
|
||
3 0.8776578012 23.8822836320
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -122.791714619900702
|
||
@@ 4 2 -122.791405471849671
|
||
@@ 4 3 -122.707679958633221
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5956 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6330 %
|
||
|
||
Double Excitation Contribution : 3.3670 %
|
||
|
||
||T1||/||T2|| : 5.3573
|
||
|
||
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 | 16 | | -0.671994 |
|
||
| 3 2 | 1 1 | 11 | | 0.671994 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.044369 |
|
||
| 4 1 1 1 | 1 3 5 4 | 9 36 | 2153 | 0.039441 |
|
||
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.044369 |
|
||
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.044369 |
|
||
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.044369 |
|
||
| 2 1 3 1 | 4 8 1 5 | 19 52 | 2483 | -0.039441 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9561
|
||
|
||
Printed all single excitations greater than 0.196604
|
||
|
||
Printed all double excitations greater than 0.036699
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.6040 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5249 %
|
||
|
||
Double Excitation Contribution : 4.4751 %
|
||
|
||
||T1||/||T2|| : 4.6201
|
||
|
||
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 | 16 | | 0.669477 |
|
||
| 3 2 | 1 1 | 11 | | 0.669477 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.092648 |
|
||
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.051083 |
|
||
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.046084 |
|
||
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.046084 |
|
||
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.051083 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9563
|
||
|
||
Printed all single excitations greater than 0.195474
|
||
|
||
Printed all double excitations greater than 0.042309
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8823 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.9537 %
|
||
|
||
Double Excitation Contribution : 10.0463 %
|
||
|
||
||T1||/||T2|| : 2.9923
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 5 | 9 | | 0.943429 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.281266 |
|
||
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.067976 |
|
||
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.067976 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9891
|
||
|
||
Printed all single excitations greater than 0.189688
|
||
|
||
Printed all double excitations greater than 0.063392
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5508
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7683438145 20.9076987428
|
||
2 0.7915233044 21.5384447470
|
||
3 0.8454548516 23.0059967999
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -122.816993945245301
|
||
@@ 4 2 -122.793814455391427
|
||
@@ 4 3 -122.739882908152239
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9077 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0340 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2856 % / 0.6804 %
|
||
|
||
||T1||/||T2|| : 10.1252
|
||
|
||
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 | 16 | | 0.639237 |
|
||
| 3 2 | 1 1 | 11 | | 0.639237 |
|
||
| 4 1 | 1 5 | 9 | | 0.300605 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.019790 |
|
||
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.019790 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9531
|
||
|
||
|
||
Printed all single excitations greater than 0.199032
|
||
|
||
|
||
Printed all double excitations greater than 0.019657
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5384 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6348 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3389 % / 1.0263 %
|
||
|
||
||T1||/||T2|| : 8.4999
|
||
|
||
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 | 16 | | 0.678464 |
|
||
| 3 2 | 1 1 | 11 | | -0.678464 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.039446 |
|
||
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.024898 |
|
||
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.024898 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9609
|
||
|
||
|
||
Printed all single excitations greater than 0.198630
|
||
|
||
|
||
Printed all double excitations greater than 0.023369
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0060 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6996 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0520 % / 0.2483 %
|
||
|
||
||T1||/||T2|| : 18.2194
|
||
|
||
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 | 16 | | 0.209118 |
|
||
| 3 2 | 1 1 | 11 | | 0.209118 |
|
||
| 4 1 | 1 5 | 9 | | -0.952712 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 10 1 1 5 | 37 21 | (-) 797 | -0.014140 |
|
||
| 3 1 1 2 | 1 1 5 1 | 21 26 | (-) 971 | 0.014140 |
|
||
| 4 1 1 1 | 1 7 3 3 | 5 29 | (-) 2009 | 0.013328 |
|
||
| 4 1 1 1 | 2 7 3 3 | 6 29 | (-) 2010 | 0.014895 |
|
||
| 4 1 1 1 | 2 7 4 3 | 8 29 | (-) 2012 | 0.014012 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9981
|
||
|
||
|
||
Printed all single excitations greater than 0.199699
|
||
|
||
|
||
Printed all double excitations greater than 0.010961
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 65
|
||
Number of t2 amplitudes : 3837
|
||
Total number of amplitudes in ccsd : 3902
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -123.5853377597838971
|
||
Iter. 1: Coupled cluster CCSD energy : -123.5924616579196282
|
||
Iter. 2: Coupled cluster CCSD energy : -123.5974398470555400
|
||
Iter. 3: Coupled cluster CCSD energy : -123.5972756849272400
|
||
Iter. 4: Coupled cluster CCSD energy : -123.5972701131136660
|
||
Iter. 5: Coupled cluster CCSD energy : -123.5972696643918454
|
||
Iter. 6: Coupled cluster CCSD energy : -123.5972646546791225
|
||
Iter. 7: Coupled cluster CCSD energy : -123.5972647507599902
|
||
Iter. 8: Coupled cluster CCSD energy : -123.5972647863189735
|
||
Iter. 9: Coupled cluster CCSD energy : -123.5972647874595651
|
||
|
||
CCSD energy converged to within 0.10D-07 is -123.597264787460
|
||
Final 2-norm of the CC vector function: 7.92562178D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -123.3439704779
|
||
|
||
Total RSTAR energy: -123.5853377598
|
||
|
||
Total CCSD energy: -123.5972647875
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 3902
|
||
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 0.3523998504 9.5892877258
|
||
2 0.5523135576 15.0292164194
|
||
3 0.6326010357 17.2139498338
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -123.244864937020935
|
||
@@ 1 2 -123.044951229889008
|
||
@@ 1 3 -122.964663751768654
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5893 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0584 %
|
||
|
||
Double Excitation Contribution : 3.9416 %
|
||
|
||
||T1||/||T2|| : 4.9366
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 45 | | 0.978388 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | 0.059952 |
|
||
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.130643 |
|
||
| 1 1 1 1 | 4 1 5 5 | 48 45 | 1173 | 0.061290 |
|
||
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.053796 |
|
||
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.053796 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9937
|
||
|
||
Printed all single excitations greater than 0.196019
|
||
|
||
Printed all double excitations greater than 0.039707
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0292 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1713 %
|
||
|
||
Double Excitation Contribution : 3.8287 %
|
||
|
||
||T1||/||T2|| : 5.0118
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 46 | | 0.974664 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | 0.091278 |
|
||
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.062989 |
|
||
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.058647 |
|
||
| 2 2 1 1 | 2 2 5 5 | 22 22 | 2398 | -0.062344 |
|
||
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.062989 |
|
||
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.058647 |
|
||
| 3 3 1 1 | 2 2 5 5 | 22 22 | 3139 | -0.062344 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9904
|
||
|
||
Printed all single excitations greater than 0.196134
|
||
|
||
Printed all double excitations greater than 0.039134
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2139 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 16.8230 %
|
||
|
||
Double Excitation Contribution : 83.1770 %
|
||
|
||
||T1||/||T2|| : 0.4497
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 3 5 | 47 | | -0.334286 |
|
||
| 2 2 | 1 1 | 56 | | -0.161069 |
|
||
| 3 3 | 1 1 | 61 | | 0.161069 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.496096 |
|
||
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.402730 |
|
||
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.496096 |
|
||
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.402730 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9901
|
||
|
||
Printed all single excitations greater than 0.082032
|
||
|
||
Printed all double excitations greater than 0.182403
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 7739
|
||
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 0.3257945310 8.8653201569
|
||
2 0.4516988434 12.2913507737
|
||
3 0.7464591524 20.3121867939
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -123.271470256446278
|
||
@@ 1 2 -123.145565944105314
|
||
@@ 1 3 -122.850805635025637
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8653 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2162 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0990 % / 0.6848 %
|
||
|
||
||T1||/||T2|| : 11.2510
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 45 | | 0.989804 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.048703 |
|
||
| 1 1 1 1 | 4 1 5 5 | 48 45 | (-) 1173 | 0.033471 |
|
||
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.026784 |
|
||
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.026784 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9923
|
||
|
||
|
||
Printed all single excitations greater than 0.199215
|
||
|
||
|
||
Printed all double excitations greater than 0.017706
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2914 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5760 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0334 % / 0.3906 %
|
||
|
||
||T1||/||T2|| : 15.3253
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 46 | | 0.992162 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.020254 |
|
||
| 1 1 1 1 | 4 2 5 5 | 48 46 | (-) 1174 | 0.016298 |
|
||
| 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | -0.030251 |
|
||
| 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | -0.030251 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9934
|
||
|
||
|
||
Printed all single excitations greater than 0.199576
|
||
|
||
|
||
Printed all double excitations greater than 0.013023
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3122 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5235 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4361 % / 1.0404 %
|
||
|
||
||T1||/||T2|| : 8.1687
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 56 | | 0.648134 |
|
||
| 2 2 | 2 1 | 57 | | -0.217253 |
|
||
| 3 3 | 1 1 | 61 | | 0.648121 |
|
||
| 3 3 | 2 1 | 62 | | -0.217250 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.028497 |
|
||
| 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | -0.038704 |
|
||
| 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | -0.038703 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9687
|
||
|
||
|
||
Printed all single excitations greater than 0.198518
|
||
|
||
|
||
Printed all double excitations greater than 0.024302
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3268
|
||
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 0.3054126588 8.3107012007
|
||
2 0.5754456848 15.6586736215
|
||
3 0.7663007762 20.8521048426
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -123.291852128677846
|
||
@@ 2 2 -123.021819102644315
|
||
@@ 2 3 -122.830964011221880
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3107 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3459 %
|
||
|
||
Double Excitation Contribution : 4.6541 %
|
||
|
||
||T1||/||T2|| : 4.5262
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 21 | | 0.973359 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.073123 |
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.133510 |
|
||
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.044724 |
|
||
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.082544 |
|
||
| 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.044724 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
Printed all single excitations greater than 0.195290
|
||
|
||
Printed all double excitations greater than 0.043147
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6587 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4473 %
|
||
|
||
Double Excitation Contribution : 7.5527 %
|
||
|
||
||T1||/||T2|| : 3.4986
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 5 | 22 | | 0.956649 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.202833 |
|
||
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.109233 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
Printed all single excitations greater than 0.192299
|
||
|
||
Printed all double excitations greater than 0.054964
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8521 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.1360 %
|
||
|
||
Double Excitation Contribution : 91.8640 %
|
||
|
||
||T1||/||T2|| : 0.2976
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 26 | | 0.259898 |
|
||
| 2 1 | 3 5 | 23 | | -0.065533 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.814515 |
|
||
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.465145 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
Printed all single excitations greater than 0.057047
|
||
|
||
Printed all double excitations greater than 0.191691
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6498
|
||
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 0.2223259830 6.0497977443
|
||
2 0.5168457853 14.0640892424
|
||
3 0.7492124788 20.3871086146
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -123.374938804420850
|
||
@@ 2 2 -123.080419002111711
|
||
@@ 2 3 -122.848052308691891
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0498 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5191 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0475 % / 0.4334 %
|
||
|
||
||T1||/||T2|| : 14.3850
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 21 | | 0.958155 |
|
||
| 2 1 | 2 5 | 22 | | -0.273034 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.018266 |
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.036952 |
|
||
| 2 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | -0.021512 |
|
||
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.016272 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9975
|
||
|
||
|
||
Printed all single excitations greater than 0.199518
|
||
|
||
|
||
Printed all double excitations greater than 0.013870
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0641 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4105 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0641 % / 0.5254 %
|
||
|
||
||T1||/||T2|| : 12.9859
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 21 | | 0.264571 |
|
||
| 2 1 | 2 5 | 22 | | 0.960641 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.022182 |
|
||
| 2 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | -0.016364 |
|
||
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.033100 |
|
||
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.025344 |
|
||
| 2 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | -0.022314 |
|
||
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.021940 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9982
|
||
|
||
|
||
Printed all single excitations greater than 0.199410
|
||
|
||
|
||
Printed all double excitations greater than 0.015356
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3871 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 30.2088 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2844 % / 69.5068 %
|
||
|
||
||T1||/||T2|| : 0.6579
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 26 | | -0.460641 |
|
||
| 2 1 | 1 4 | 16 | | -0.274578 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.737701 |
|
||
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.351049 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
|
||
Printed all single excitations greater than 0.109925
|
||
|
||
|
||
Printed all double excitations greater than 0.167082
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3268
|
||
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 0.3054126588 8.3107012007
|
||
2 0.5754456848 15.6586736215
|
||
3 0.7663007762 20.8521048426
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -123.291852128677846
|
||
@@ 3 2 -123.021819102644344
|
||
@@ 3 3 -122.830964011221880
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3107 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3459 %
|
||
|
||
Double Excitation Contribution : 4.6541 %
|
||
|
||
||T1||/||T2|| : 4.5262
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 21 | | 0.973359 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.073123 |
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.133510 |
|
||
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.044724 |
|
||
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.082544 |
|
||
| 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.044724 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
Printed all single excitations greater than 0.195290
|
||
|
||
Printed all double excitations greater than 0.043147
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6587 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4473 %
|
||
|
||
Double Excitation Contribution : 7.5527 %
|
||
|
||
||T1||/||T2|| : 3.4986
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 5 | 22 | | 0.956649 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.202833 |
|
||
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.109233 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
Printed all single excitations greater than 0.192299
|
||
|
||
Printed all double excitations greater than 0.054964
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8521 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.1360 %
|
||
|
||
Double Excitation Contribution : 91.8640 %
|
||
|
||
||T1||/||T2|| : 0.2976
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 28 | | 0.259898 |
|
||
| 3 1 | 3 5 | 23 | | -0.065533 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.814515 |
|
||
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.465145 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
Printed all single excitations greater than 0.057047
|
||
|
||
Printed all double excitations greater than 0.191691
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6498
|
||
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 0.2223259830 6.0497977443
|
||
2 0.5168457853 14.0640892424
|
||
3 0.7492124788 20.3871086146
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -123.374938804420836
|
||
@@ 3 2 -123.080419002111739
|
||
@@ 3 3 -122.848052308691891
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0498 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5191 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0475 % / 0.4334 %
|
||
|
||
||T1||/||T2|| : 14.3850
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 21 | | 0.958155 |
|
||
| 3 1 | 2 5 | 22 | | -0.273034 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.018266 |
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.036952 |
|
||
| 3 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | -0.021512 |
|
||
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.016272 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9975
|
||
|
||
|
||
Printed all single excitations greater than 0.199518
|
||
|
||
|
||
Printed all double excitations greater than 0.013870
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0641 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4105 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0641 % / 0.5254 %
|
||
|
||
||T1||/||T2|| : 12.9859
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 21 | | 0.264571 |
|
||
| 3 1 | 2 5 | 22 | | 0.960641 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.022182 |
|
||
| 3 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | -0.016364 |
|
||
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.033100 |
|
||
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.025344 |
|
||
| 3 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | -0.022314 |
|
||
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.021940 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9982
|
||
|
||
|
||
Printed all single excitations greater than 0.199410
|
||
|
||
|
||
Printed all double excitations greater than 0.015356
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3871 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 30.2088 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2844 % / 69.5068 %
|
||
|
||
||T1||/||T2|| : 0.6579
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 28 | | -0.460641 |
|
||
| 3 1 | 1 4 | 16 | | -0.274578 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.737701 |
|
||
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.351049 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
|
||
Printed all single excitations greater than 0.109925
|
||
|
||
|
||
Printed all double excitations greater than 0.167082
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2764
|
||
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 0.6326008061 17.2139435876
|
||
2 0.7895790078 21.4855377440
|
||
3 0.8036738725 21.8690785249
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -122.964663981314075
|
||
@@ 4 2 -122.807685779708464
|
||
@@ 4 3 -122.793590914928672
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2139 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.2622 %
|
||
|
||
Double Excitation Contribution : 88.7378 %
|
||
|
||
||T1||/||T2|| : 0.3563
|
||
|
||
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 | 16 | | -0.131785 |
|
||
| 3 2 | 1 1 | 11 | | -0.131785 |
|
||
| 4 1 | 1 5 | 9 | | 0.273512 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.811813 |
|
||
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.329515 |
|
||
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.329515 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9928
|
||
|
||
Printed all single excitations greater than 0.067118
|
||
|
||
Printed all double excitations greater than 0.188401
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4855 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.9376 %
|
||
|
||
Double Excitation Contribution : 12.0624 %
|
||
|
||
||T1||/||T2|| : 2.7000
|
||
|
||
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 | 16 | | -0.641967 |
|
||
| 3 2 | 1 1 | 11 | | 0.641967 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.201973 |
|
||
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.201973 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9518
|
||
|
||
Printed all single excitations greater than 0.187550
|
||
|
||
Printed all double excitations greater than 0.069462
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8691 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.2543 %
|
||
|
||
Double Excitation Contribution : 7.7457 %
|
||
|
||
||T1||/||T2|| : 3.4511
|
||
|
||
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 | 16 | | 0.649570 |
|
||
| 3 2 | 1 1 | 11 | | 0.649570 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.182480 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9366
|
||
|
||
Printed all single excitations greater than 0.192098
|
||
|
||
Printed all double excitations greater than 0.055662
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5508
|
||
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 0.6240258377 16.9806068270
|
||
2 0.7671581399 20.8754348943
|
||
3 0.8013454732 21.8057195570
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -122.973238949744072
|
||
@@ 4 2 -122.830106647571768
|
||
@@ 4 3 -122.795919314228357
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9806 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 14.1175 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3370 % / 85.5456 %
|
||
|
||
||T1||/||T2|| : 0.4054
|
||
|
||
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 | 16 | | -0.255929 |
|
||
| 3 2 | 1 1 | 11 | | 0.255929 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.808845 |
|
||
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.307552 |
|
||
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.307552 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9871
|
||
|
||
|
||
Printed all single excitations greater than 0.075146
|
||
|
||
|
||
Printed all double excitations greater than 0.185346
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8754 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2330 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3039 % / 1.4631 %
|
||
|
||
||T1||/||T2|| : 7.4561
|
||
|
||
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 | 16 | | 0.642828 |
|
||
| 3 2 | 1 1 | 11 | | 0.642828 |
|
||
| 4 1 | 1 5 | 9 | | 0.264305 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.054366 |
|
||
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.054366 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9499
|
||
|
||
|
||
Printed all single excitations greater than 0.198225
|
||
|
||
|
||
Printed all double excitations greater than 0.026586
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8057 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1871 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3094 % / 2.5035 %
|
||
|
||
||T1||/||T2|| : 5.8779
|
||
|
||
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 | 16 | | 0.668320 |
|
||
| 3 2 | 1 1 | 11 | | -0.668320 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.118253 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9525
|
||
|
||
|
||
Printed all single excitations greater than 0.197167
|
||
|
||
|
||
Printed all double excitations greater than 0.033544
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 65
|
||
Number of t2 amplitudes : 3837
|
||
Total number of amplitudes in ccsd : 3902
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -123.5972647874595651
|
||
Iter. 1: Coupled cluster CC3 energy : -123.6012933342416176
|
||
Iter. 2: Coupled cluster CC3 energy : -123.6013064252456672
|
||
Iter. 3: Coupled cluster CC3 energy : -123.6014844565154220
|
||
Iter. 4: Coupled cluster CC3 energy : -123.6014979507835108
|
||
Iter. 5: Coupled cluster CC3 energy : -123.6014955552290786
|
||
Iter. 6: Coupled cluster CC3 energy : -123.6014952798081765
|
||
Iter. 7: Coupled cluster CC3 energy : -123.6014952841218246
|
||
|
||
CC3 energy converged to within 0.10D-07 is -123.601495284122
|
||
Final 2-norm of the CC vector function: 2.83624650D-06
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -123.3439704779
|
||
|
||
Total RSTAR energy: -123.5972647875
|
||
|
||
Total CC3 energy: -123.6014952841
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 3902
|
||
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= 0.632601
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3505220181 9.5381893081
|
||
2 0.5506567145 14.9841314250
|
||
3 0.5999050604 16.3242470878
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -123.250973266038073
|
||
@@ 1 2 -123.050838569660300
|
||
@@ 1 3 -123.001590223731910
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5382 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5462 %
|
||
|
||
Double Excitation Contribution : 4.4538 %
|
||
|
||
||T1||/||T2|| : 4.6317
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 45 | | 0.975840 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | 0.068014 |
|
||
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.136752 |
|
||
| 1 1 1 1 | 4 1 5 5 | 48 45 | 1173 | 0.062118 |
|
||
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.058811 |
|
||
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.058811 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9932
|
||
|
||
Printed all single excitations greater than 0.195496
|
||
|
||
Printed all double excitations greater than 0.042208
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9841 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7134 %
|
||
|
||
Double Excitation Contribution : 4.2866 %
|
||
|
||
||T1||/||T2|| : 4.7253
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 46 | | 0.972649 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | 0.091930 |
|
||
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.072958 |
|
||
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.059755 |
|
||
| 2 2 1 1 | 2 2 5 5 | 22 22 | 2398 | -0.065027 |
|
||
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.072958 |
|
||
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.059755 |
|
||
| 3 3 1 1 | 2 2 5 5 | 22 22 | 3139 | -0.065027 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9903
|
||
|
||
Printed all single excitations greater than 0.195666
|
||
|
||
Printed all double excitations greater than 0.041408
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3242 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 12.9176 %
|
||
|
||
Double Excitation Contribution : 87.0824 %
|
||
|
||
||T1||/||T2|| : 0.3851
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 3 5 | 47 | | -0.297820 |
|
||
| 2 2 | 1 1 | 56 | | -0.135965 |
|
||
| 3 3 | 1 1 | 61 | | 0.135965 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.515168 |
|
||
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.403518 |
|
||
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.515168 |
|
||
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.403518 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9910
|
||
|
||
Printed all single excitations greater than 0.071882
|
||
|
||
Printed all double excitations greater than 0.186636
|
||
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= 0.599905
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.350563 9.539299
|
||
2 0.550682 14.984832
|
||
3 0.600239 16.333344
|
||
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= 0.600239
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.350562 9.539290
|
||
2 0.550682 14.984827
|
||
3 0.600237 16.333266
|
||
|
||
Converged root to diff. 0.000003 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -123.001258772931024
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5393 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5514 %
|
||
|
||
Double Excitation Contribution : 4.4486 %
|
||
|
||
||T1||/||T2|| : 4.6345
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 45 | | 0.975866 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | 0.067925 |
|
||
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.136681 |
|
||
| 1 1 1 1 | 4 1 5 5 | 48 45 | 1173 | 0.062126 |
|
||
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.058769 |
|
||
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.058769 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9932
|
||
|
||
Printed all single excitations greater than 0.195501
|
||
|
||
Printed all double excitations greater than 0.042184
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9848 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7169 %
|
||
|
||
Double Excitation Contribution : 4.2831 %
|
||
|
||
||T1||/||T2|| : 4.7273
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 46 | | 0.972664 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | 0.091918 |
|
||
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.072911 |
|
||
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.059721 |
|
||
| 2 2 1 1 | 2 2 5 5 | 22 22 | 2398 | -0.065018 |
|
||
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.072911 |
|
||
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.059721 |
|
||
| 3 3 1 1 | 2 2 5 5 | 22 22 | 3139 | -0.065018 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9903
|
||
|
||
Printed all single excitations greater than 0.195670
|
||
|
||
Printed all double excitations greater than 0.041391
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3333 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 12.9446 %
|
||
|
||
Double Excitation Contribution : 87.0554 %
|
||
|
||
||T1||/||T2|| : 0.3856
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 3 5 | 47 | | -0.298163 |
|
||
| 2 2 | 1 1 | 56 | | -0.136076 |
|
||
| 3 3 | 1 1 | 61 | | 0.136076 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.514939 |
|
||
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.403647 |
|
||
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.514939 |
|
||
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.403647 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9910
|
||
|
||
Printed all single excitations greater than 0.071957
|
||
|
||
Printed all double excitations greater than 0.186607
|
||
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= 0.550682
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.350623 9.540927
|
||
2 0.550725 14.985990
|
||
|
||
Converged root to diff. -0.000043 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -123.050770276717785
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5409 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5596 %
|
||
|
||
Double Excitation Contribution : 4.4404 %
|
||
|
||
||T1||/||T2|| : 4.6390
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 45 | | 0.975908 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | 0.067777 |
|
||
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.136579 |
|
||
| 1 1 1 1 | 4 1 5 5 | 48 45 | 1173 | 0.062128 |
|
||
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.058698 |
|
||
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.058698 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9932
|
||
|
||
Printed all single excitations greater than 0.195509
|
||
|
||
Printed all double excitations greater than 0.042144
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9860 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7271 %
|
||
|
||
Double Excitation Contribution : 4.2729 %
|
||
|
||
||T1||/||T2|| : 4.7332
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 46 | | 0.972713 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | 0.091941 |
|
||
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.072596 |
|
||
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.059779 |
|
||
| 2 2 1 1 | 2 2 5 5 | 22 22 | 2398 | -0.064970 |
|
||
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.072596 |
|
||
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.059779 |
|
||
| 3 3 1 1 | 2 2 5 5 | 22 22 | 3139 | -0.064970 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9903
|
||
|
||
Printed all single excitations greater than 0.195680
|
||
|
||
Printed all double excitations greater than 0.041342
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.350623
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.350843 9.546919
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.350843
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.350843 9.546914
|
||
|
||
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 -123.250652648303543
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5469 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5905 %
|
||
|
||
Double Excitation Contribution : 4.4095 %
|
||
|
||
||T1||/||T2|| : 4.6560
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 45 | | 0.976066 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | 0.067231 |
|
||
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.136191 |
|
||
| 1 1 1 1 | 4 1 5 5 | 48 45 | 1173 | 0.062106 |
|
||
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.058428 |
|
||
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.058428 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9932
|
||
|
||
Printed all single excitations greater than 0.195541
|
||
|
||
Printed all double excitations greater than 0.041997
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 7739
|
||
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= 0.746459
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3238543888 8.8125262025
|
||
2 0.4520446749 12.3007613290
|
||
3 0.7482439818 20.3607544728
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -123.277640895292620
|
||
@@ 1 2 -123.149450609214810
|
||
@@ 1 3 -122.853251302277670
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8125 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1212 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1122 % / 0.7667 %
|
||
|
||
||T1||/||T2|| : 10.6202
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 45 | | 0.989260 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.050767 |
|
||
| 1 1 1 1 | 4 1 5 5 | 48 45 | (-) 1173 | 0.034200 |
|
||
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.029252 |
|
||
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.029252 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9920
|
||
|
||
|
||
Printed all single excitations greater than 0.199119
|
||
|
||
|
||
Printed all double excitations greater than 0.018749
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3008 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5241 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0379 % / 0.4380 %
|
||
|
||
||T1||/||T2|| : 14.4607
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 46 | | 0.991987 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.021999 |
|
||
| 1 1 1 1 | 4 2 5 5 | 48 46 | (-) 1174 | 0.016526 |
|
||
| 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | -0.031972 |
|
||
| 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | -0.031972 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9934
|
||
|
||
|
||
Printed all single excitations greater than 0.199523
|
||
|
||
|
||
Printed all double excitations greater than 0.013798
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3608 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0381 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5824 % / 1.3795 %
|
||
|
||
||T1||/||T2|| : 7.0689
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 56 | | 0.647072 |
|
||
| 2 2 | 2 1 | 57 | | -0.217383 |
|
||
| 3 3 | 1 1 | 61 | | 0.647067 |
|
||
| 3 3 | 2 1 | 62 | | -0.217381 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.034774 |
|
||
| 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | -0.048637 |
|
||
| 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | -0.048636 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9684
|
||
|
||
|
||
Printed all single excitations greater than 0.198028
|
||
|
||
|
||
Printed all double excitations greater than 0.028014
|
||
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= 0.748244
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.323853 8.812484
|
||
2 0.452045 12.300759
|
||
3 0.748247 20.360842
|
||
|
||
Converged root to diff. -0.000003 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -122.853248097549212
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8125 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1212 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1122 % / 0.7667 %
|
||
|
||
||T1||/||T2|| : 10.6202
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 45 | | 0.989259 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.050767 |
|
||
| 1 1 1 1 | 4 1 5 5 | 48 45 | (-) 1173 | 0.034200 |
|
||
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.029252 |
|
||
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.029252 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9920
|
||
|
||
|
||
Printed all single excitations greater than 0.199119
|
||
|
||
|
||
Printed all double excitations greater than 0.018749
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3008 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5241 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0379 % / 0.4380 %
|
||
|
||
||T1||/||T2|| : 14.4607
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 46 | | 0.991987 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.021999 |
|
||
| 1 1 1 1 | 4 2 5 5 | 48 46 | (-) 1174 | 0.016526 |
|
||
| 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | -0.031972 |
|
||
| 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | -0.031972 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9934
|
||
|
||
|
||
Printed all single excitations greater than 0.199523
|
||
|
||
|
||
Printed all double excitations greater than 0.013798
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3608 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0381 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5824 % / 1.3795 %
|
||
|
||
||T1||/||T2|| : 7.0689
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 56 | | 0.647072 |
|
||
| 2 2 | 2 1 | 57 | | -0.217383 |
|
||
| 3 3 | 1 1 | 61 | | 0.647067 |
|
||
| 3 3 | 2 1 | 62 | | -0.217381 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.034774 |
|
||
| 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | -0.048637 |
|
||
| 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | -0.048636 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9684
|
||
|
||
|
||
Printed all single excitations greater than 0.198028
|
||
|
||
|
||
Printed all double excitations greater than 0.028014
|
||
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= 0.452045
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.324211 8.822218
|
||
2 0.452105 12.302390
|
||
|
||
Converged root to diff. -0.000060 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -123.149390743422927
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8222 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1291 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1111 % / 0.7598 %
|
||
|
||
||T1||/||T2|| : 10.6686
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 45 | | 0.989309 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.050568 |
|
||
| 1 1 1 1 | 4 1 5 5 | 48 45 | (-) 1173 | 0.034151 |
|
||
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.029060 |
|
||
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.029060 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9920
|
||
|
||
|
||
Printed all single excitations greater than 0.199127
|
||
|
||
|
||
Printed all double excitations greater than 0.018665
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3024 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5279 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0375 % / 0.4346 %
|
||
|
||
||T1||/||T2|| : 14.5203
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 46 | | 0.992002 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.021848 |
|
||
| 1 1 1 1 | 4 2 5 5 | 48 46 | (-) 1174 | 0.016511 |
|
||
| 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | -0.031868 |
|
||
| 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | -0.031868 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9934
|
||
|
||
|
||
Printed all single excitations greater than 0.199527
|
||
|
||
|
||
Printed all double excitations greater than 0.013741
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.324211
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.324345 8.825876
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.324345
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.324345 8.825874
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -123.277150387232723
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8259 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1318 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1107 % / 0.7575 %
|
||
|
||
||T1||/||T2|| : 10.6855
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 45 | | 0.989322 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.050497 |
|
||
| 1 1 1 1 | 4 1 5 5 | 48 45 | (-) 1173 | 0.034136 |
|
||
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.028996 |
|
||
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.028996 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9920
|
||
|
||
|
||
Printed all single excitations greater than 0.199130
|
||
|
||
|
||
Printed all double excitations greater than 0.018635
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3268
|
||
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= 0.766301
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3038363284 8.2678070698
|
||
2 0.5731269047 15.5955764037
|
||
3 0.7230027108 19.6739045496
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -123.297658955694530
|
||
@@ 2 2 -123.028368379463643
|
||
@@ 2 3 -122.878492573277484
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2678 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8956 %
|
||
|
||
Double Excitation Contribution : 5.1044 %
|
||
|
||
||T1||/||T2|| : 4.3117
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 21 | | 0.971080 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.082310 |
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.138143 |
|
||
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.045472 |
|
||
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.083723 |
|
||
| 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.045472 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9899
|
||
|
||
Printed all single excitations greater than 0.194829
|
||
|
||
Printed all double excitations greater than 0.045186
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5956 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4026 %
|
||
|
||
Double Excitation Contribution : 8.5974 %
|
||
|
||
||T1||/||T2|| : 3.2606
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 5 | 22 | | 0.951409 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.219764 |
|
||
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.115165 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
Printed all single excitations greater than 0.191209
|
||
|
||
Printed all double excitations greater than 0.058643
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6739 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.0877 %
|
||
|
||
Double Excitation Contribution : 95.9123 %
|
||
|
||
||T1||/||T2|| : 0.2064
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 26 | | 0.176683 |
|
||
| 2 1 | 1 5 | 21 | | -0.055020 |
|
||
| 2 1 | 3 5 | 23 | | -0.061688 |
|
||
| 2 1 | 4 5 | 24 | | -0.042273 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.852638 |
|
||
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.447183 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
Printed all single excitations greater than 0.040436
|
||
|
||
Printed all double excitations greater than 0.195870
|
||
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= 0.723003
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.303883 8.269072
|
||
2 0.573181 15.597047
|
||
3 0.723675 19.692194
|
||
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= 0.723675
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.303882 8.269054
|
||
2 0.573180 15.597025
|
||
3 0.723665 19.691915
|
||
|
||
Converged root to diff. 0.000010 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -122.877830684822925
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2691 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9020 %
|
||
|
||
Double Excitation Contribution : 5.0980 %
|
||
|
||
||T1||/||T2|| : 4.3146
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 21 | | 0.971113 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.082154 |
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.138083 |
|
||
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.045459 |
|
||
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.083713 |
|
||
| 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.045459 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9900
|
||
|
||
Printed all single excitations greater than 0.194835
|
||
|
||
Printed all double excitations greater than 0.045157
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5970 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4128 %
|
||
|
||
Double Excitation Contribution : 8.5872 %
|
||
|
||
||T1||/||T2|| : 3.2627
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 5 | 22 | | 0.951460 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.219615 |
|
||
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.115138 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
Printed all single excitations greater than 0.191220
|
||
|
||
Printed all double excitations greater than 0.058608
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6919 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.1143 %
|
||
|
||
Double Excitation Contribution : 95.8857 %
|
||
|
||
||T1||/||T2|| : 0.2071
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 26 | | 0.177342 |
|
||
| 2 1 | 1 5 | 21 | | -0.055034 |
|
||
| 2 1 | 3 5 | 23 | | -0.061758 |
|
||
| 2 1 | 4 5 | 24 | | -0.042301 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.852120 |
|
||
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.447737 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
Printed all single excitations greater than 0.040568
|
||
|
||
Printed all double excitations greater than 0.195842
|
||
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= 0.573180
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.304032 8.273127
|
||
2 0.573354 15.601766
|
||
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= 0.573354
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.304032 8.273122
|
||
2 0.573354 15.601761
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -123.028141117158683
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2731 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9240 %
|
||
|
||
Double Excitation Contribution : 5.0760 %
|
||
|
||
||T1||/||T2|| : 4.3244
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 21 | | 0.971229 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.081672 |
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.137869 |
|
||
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.045415 |
|
||
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.083687 |
|
||
| 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.045415 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9900
|
||
|
||
Printed all single excitations greater than 0.194858
|
||
|
||
Printed all double excitations greater than 0.045060
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6018 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4660 %
|
||
|
||
Double Excitation Contribution : 8.5340 %
|
||
|
||
||T1||/||T2|| : 3.2738
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 5 | 22 | | 0.951732 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.218761 |
|
||
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.114875 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
Printed all single excitations greater than 0.191276
|
||
|
||
Printed all double excitations greater than 0.058426
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.304032
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.304269 8.279592
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.304269
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.304269 8.279587
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -123.297226034177498
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2796 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9574 %
|
||
|
||
Double Excitation Contribution : 5.0426 %
|
||
|
||
||T1||/||T2|| : 4.3395
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 21 | | 0.971403 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.080905 |
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.137569 |
|
||
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.045361 |
|
||
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.083643 |
|
||
| 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.045361 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9901
|
||
|
||
Printed all single excitations greater than 0.194892
|
||
|
||
Printed all double excitations greater than 0.044912
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6498
|
||
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= 0.749212
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2217163318 6.0332082910
|
||
2 0.5155802206 14.0296514730
|
||
3 0.7060743717 19.2132610092
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -123.379778952295368
|
||
@@ 2 2 -123.085915063550118
|
||
@@ 2 3 -122.895420912418999
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0332 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4715 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0520 % / 0.4765 %
|
||
|
||
||T1||/||T2|| : 13.7193
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 21 | | 0.958161 |
|
||
| 2 1 | 2 5 | 22 | | -0.272247 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.020660 |
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.038078 |
|
||
| 2 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | -0.021978 |
|
||
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.017936 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9974
|
||
|
||
|
||
Printed all single excitations greater than 0.199471
|
||
|
||
|
||
Printed all double excitations greater than 0.014539
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0297 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3310 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0752 % / 0.5937 %
|
||
|
||
||T1||/||T2|| : 12.1854
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 21 | | 0.265172 |
|
||
| 2 1 | 2 5 | 22 | | 0.960108 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.023250 |
|
||
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.036212 |
|
||
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.025814 |
|
||
| 2 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | -0.022804 |
|
||
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.024322 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9979
|
||
|
||
|
||
Printed all single excitations greater than 0.199330
|
||
|
||
|
||
Printed all double excitations greater than 0.016358
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2133 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 12.9082 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3100 % / 86.7818 %
|
||
|
||
||T1||/||T2|| : 0.3850
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 26 | | -0.335623 |
|
||
| 2 1 | 1 4 | 16 | | -0.090663 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.842122 |
|
||
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.363593 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
|
||
Printed all single excitations greater than 0.071856
|
||
|
||
|
||
Printed all double excitations greater than 0.186646
|
||
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= 0.706074
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.221740 6.033865
|
||
2 0.515607 14.030370
|
||
3 0.706751 19.231663
|
||
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= 0.706751
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.221740 6.033855
|
||
2 0.515606 14.030359
|
||
3 0.706741 19.231407
|
||
|
||
Converged root to diff. 0.000009 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -122.894754041332320
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0339 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4717 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0520 % / 0.4764 %
|
||
|
||
||T1||/||T2|| : 13.7212
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 21 | | 0.958160 |
|
||
| 2 1 | 2 5 | 22 | | -0.272251 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.020628 |
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.038077 |
|
||
| 2 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | -0.021979 |
|
||
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.017937 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9974
|
||
|
||
|
||
Printed all single excitations greater than 0.199471
|
||
|
||
|
||
Printed all double excitations greater than 0.014537
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0304 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3313 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0752 % / 0.5935 %
|
||
|
||
||T1||/||T2|| : 12.1876
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 21 | | 0.265139 |
|
||
| 2 1 | 2 5 | 22 | | 0.960118 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.023247 |
|
||
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.036183 |
|
||
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.025816 |
|
||
| 2 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | -0.022799 |
|
||
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.024321 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9979
|
||
|
||
|
||
Printed all single excitations greater than 0.199330
|
||
|
||
|
||
Printed all double excitations greater than 0.016355
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2314 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 13.0179 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3093 % / 86.6728 %
|
||
|
||
||T1||/||T2|| : 0.3869
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 26 | | -0.337001 |
|
||
| 2 1 | 1 4 | 16 | | -0.091484 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.841274 |
|
||
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.363994 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
|
||
Printed all single excitations greater than 0.072161
|
||
|
||
|
||
Printed all double excitations greater than 0.186528
|
||
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= 0.515606
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.221880 6.037668
|
||
2 0.515769 14.034779
|
||
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= 0.515769
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.221880 6.037666
|
||
2 0.515769 14.034777
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -123.085726702430890
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0377 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4743 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0517 % / 0.4740 %
|
||
|
||
||T1||/||T2|| : 13.7557
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 21 | | 0.958156 |
|
||
| 2 1 | 2 5 | 22 | | -0.272306 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.020524 |
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.038003 |
|
||
| 2 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | -0.021975 |
|
||
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.017848 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9974
|
||
|
||
|
||
Printed all single excitations greater than 0.199474
|
||
|
||
|
||
Printed all double excitations greater than 0.014501
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0348 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3360 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0744 % / 0.5895 %
|
||
|
||
||T1||/||T2|| : 12.2317
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 21 | | 0.265097 |
|
||
| 2 1 | 2 5 | 22 | | 0.960153 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.023171 |
|
||
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.036065 |
|
||
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.025783 |
|
||
| 2 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | -0.022788 |
|
||
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.024165 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9979
|
||
|
||
|
||
Printed all single excitations greater than 0.199335
|
||
|
||
|
||
Printed all double excitations greater than 0.016297
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.221880
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.222061 6.042601
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.222061
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.222061 6.042599
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -123.379433867201598
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0426 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4778 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0514 % / 0.4709 %
|
||
|
||
||T1||/||T2|| : 13.8017
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 21 | | 0.958175 |
|
||
| 2 1 | 2 5 | 22 | | -0.272300 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.020356 |
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.037907 |
|
||
| 2 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | -0.021965 |
|
||
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.017731 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9974
|
||
|
||
|
||
Printed all single excitations greater than 0.199477
|
||
|
||
|
||
Printed all double excitations greater than 0.014453
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3268
|
||
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= 0.766301
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3038363284 8.2678070698
|
||
2 0.5731269047 15.5955764037
|
||
3 0.7230027108 19.6739045496
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -123.297658955694530
|
||
@@ 3 2 -123.028368379463643
|
||
@@ 3 3 -122.878492573277470
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2678 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8956 %
|
||
|
||
Double Excitation Contribution : 5.1044 %
|
||
|
||
||T1||/||T2|| : 4.3117
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 21 | | 0.971080 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.082310 |
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.138143 |
|
||
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.045472 |
|
||
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.083723 |
|
||
| 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.045472 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9899
|
||
|
||
Printed all single excitations greater than 0.194829
|
||
|
||
Printed all double excitations greater than 0.045186
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5956 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4026 %
|
||
|
||
Double Excitation Contribution : 8.5974 %
|
||
|
||
||T1||/||T2|| : 3.2606
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 5 | 22 | | 0.951409 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.219764 |
|
||
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.115165 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
Printed all single excitations greater than 0.191209
|
||
|
||
Printed all double excitations greater than 0.058643
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6739 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.0877 %
|
||
|
||
Double Excitation Contribution : 95.9123 %
|
||
|
||
||T1||/||T2|| : 0.2064
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 28 | | 0.176683 |
|
||
| 3 1 | 1 5 | 21 | | -0.055020 |
|
||
| 3 1 | 3 5 | 23 | | -0.061688 |
|
||
| 3 1 | 4 5 | 24 | | -0.042273 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.852638 |
|
||
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.447183 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
Printed all single excitations greater than 0.040436
|
||
|
||
Printed all double excitations greater than 0.195870
|
||
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= 0.723003
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.303883 8.269072
|
||
2 0.573181 15.597047
|
||
3 0.723675 19.692194
|
||
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= 0.723675
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.303882 8.269054
|
||
2 0.573180 15.597025
|
||
3 0.723665 19.691915
|
||
|
||
Converged root to diff. 0.000010 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -122.877830684822925
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2691 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9020 %
|
||
|
||
Double Excitation Contribution : 5.0980 %
|
||
|
||
||T1||/||T2|| : 4.3146
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 21 | | 0.971113 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.082154 |
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.138083 |
|
||
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.045459 |
|
||
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.083713 |
|
||
| 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.045459 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9900
|
||
|
||
Printed all single excitations greater than 0.194835
|
||
|
||
Printed all double excitations greater than 0.045157
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5970 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4128 %
|
||
|
||
Double Excitation Contribution : 8.5872 %
|
||
|
||
||T1||/||T2|| : 3.2627
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 5 | 22 | | 0.951460 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.219615 |
|
||
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.115138 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
Printed all single excitations greater than 0.191220
|
||
|
||
Printed all double excitations greater than 0.058608
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6919 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.1143 %
|
||
|
||
Double Excitation Contribution : 95.8857 %
|
||
|
||
||T1||/||T2|| : 0.2071
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 28 | | 0.177342 |
|
||
| 3 1 | 1 5 | 21 | | -0.055034 |
|
||
| 3 1 | 3 5 | 23 | | -0.061758 |
|
||
| 3 1 | 4 5 | 24 | | -0.042301 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.852120 |
|
||
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.447737 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
Printed all single excitations greater than 0.040568
|
||
|
||
Printed all double excitations greater than 0.195842
|
||
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= 0.573180
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.304032 8.273127
|
||
2 0.573354 15.601766
|
||
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= 0.573354
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.304032 8.273122
|
||
2 0.573354 15.601761
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -123.028141117158683
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2731 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9240 %
|
||
|
||
Double Excitation Contribution : 5.0760 %
|
||
|
||
||T1||/||T2|| : 4.3244
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 21 | | 0.971229 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.081672 |
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.137869 |
|
||
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.045415 |
|
||
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.083687 |
|
||
| 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.045415 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9900
|
||
|
||
Printed all single excitations greater than 0.194858
|
||
|
||
Printed all double excitations greater than 0.045060
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6018 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4660 %
|
||
|
||
Double Excitation Contribution : 8.5340 %
|
||
|
||
||T1||/||T2|| : 3.2738
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 5 | 22 | | 0.951732 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.218761 |
|
||
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.114875 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
Printed all single excitations greater than 0.191276
|
||
|
||
Printed all double excitations greater than 0.058426
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.304032
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.304269 8.279592
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.304269
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.304269 8.279587
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -123.297226034177498
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2796 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9574 %
|
||
|
||
Double Excitation Contribution : 5.0426 %
|
||
|
||
||T1||/||T2|| : 4.3395
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 21 | | 0.971403 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.080905 |
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.137569 |
|
||
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.045361 |
|
||
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.083643 |
|
||
| 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.045361 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9901
|
||
|
||
Printed all single excitations greater than 0.194892
|
||
|
||
Printed all double excitations greater than 0.044912
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6498
|
||
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= 0.749212
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2217163318 6.0332082910
|
||
2 0.5155802206 14.0296514730
|
||
3 0.7060743717 19.2132610092
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -123.379778952295368
|
||
@@ 3 2 -123.085915063550132
|
||
@@ 3 3 -122.895420912418999
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0332 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4715 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0520 % / 0.4765 %
|
||
|
||
||T1||/||T2|| : 13.7193
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 21 | | 0.958161 |
|
||
| 3 1 | 2 5 | 22 | | -0.272247 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.020660 |
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.038078 |
|
||
| 3 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | -0.021978 |
|
||
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.017936 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9974
|
||
|
||
|
||
Printed all single excitations greater than 0.199471
|
||
|
||
|
||
Printed all double excitations greater than 0.014539
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0297 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3310 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0752 % / 0.5937 %
|
||
|
||
||T1||/||T2|| : 12.1854
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 21 | | 0.265172 |
|
||
| 3 1 | 2 5 | 22 | | 0.960108 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.023250 |
|
||
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.036212 |
|
||
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.025814 |
|
||
| 3 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | -0.022804 |
|
||
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.024322 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9979
|
||
|
||
|
||
Printed all single excitations greater than 0.199330
|
||
|
||
|
||
Printed all double excitations greater than 0.016358
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2133 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 12.9082 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3100 % / 86.7818 %
|
||
|
||
||T1||/||T2|| : 0.3850
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 28 | | -0.335623 |
|
||
| 3 1 | 1 4 | 16 | | -0.090663 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.842122 |
|
||
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.363593 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
|
||
Printed all single excitations greater than 0.071856
|
||
|
||
|
||
Printed all double excitations greater than 0.186646
|
||
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= 0.706074
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.221740 6.033865
|
||
2 0.515607 14.030370
|
||
3 0.706751 19.231663
|
||
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= 0.706751
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.221740 6.033855
|
||
2 0.515606 14.030359
|
||
3 0.706741 19.231407
|
||
|
||
Converged root to diff. 0.000009 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -122.894754041332320
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0339 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4717 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0520 % / 0.4764 %
|
||
|
||
||T1||/||T2|| : 13.7212
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 21 | | 0.958160 |
|
||
| 3 1 | 2 5 | 22 | | -0.272251 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.020628 |
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.038077 |
|
||
| 3 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | -0.021979 |
|
||
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.017937 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9974
|
||
|
||
|
||
Printed all single excitations greater than 0.199471
|
||
|
||
|
||
Printed all double excitations greater than 0.014537
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0304 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3313 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0752 % / 0.5935 %
|
||
|
||
||T1||/||T2|| : 12.1876
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 21 | | 0.265139 |
|
||
| 3 1 | 2 5 | 22 | | 0.960118 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.023247 |
|
||
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.036183 |
|
||
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.025816 |
|
||
| 3 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | -0.022799 |
|
||
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.024321 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9979
|
||
|
||
|
||
Printed all single excitations greater than 0.199330
|
||
|
||
|
||
Printed all double excitations greater than 0.016355
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2314 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 13.0179 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3093 % / 86.6728 %
|
||
|
||
||T1||/||T2|| : 0.3869
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 28 | | -0.337001 |
|
||
| 3 1 | 1 4 | 16 | | -0.091484 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.841274 |
|
||
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.363994 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
|
||
Printed all single excitations greater than 0.072161
|
||
|
||
|
||
Printed all double excitations greater than 0.186528
|
||
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= 0.515606
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.221880 6.037668
|
||
2 0.515769 14.034779
|
||
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= 0.515769
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.221880 6.037666
|
||
2 0.515769 14.034777
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -123.085726702430890
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0377 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4743 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0517 % / 0.4740 %
|
||
|
||
||T1||/||T2|| : 13.7557
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 21 | | 0.958156 |
|
||
| 3 1 | 2 5 | 22 | | -0.272306 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.020524 |
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.038003 |
|
||
| 3 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | -0.021975 |
|
||
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.017848 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9974
|
||
|
||
|
||
Printed all single excitations greater than 0.199474
|
||
|
||
|
||
Printed all double excitations greater than 0.014501
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0348 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3360 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0744 % / 0.5895 %
|
||
|
||
||T1||/||T2|| : 12.2317
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 21 | | 0.265097 |
|
||
| 3 1 | 2 5 | 22 | | 0.960153 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.023171 |
|
||
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.036065 |
|
||
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.025783 |
|
||
| 3 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | -0.022788 |
|
||
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.024165 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9979
|
||
|
||
|
||
Printed all single excitations greater than 0.199335
|
||
|
||
|
||
Printed all double excitations greater than 0.016297
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.221880
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.222061 6.042601
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.222061
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.222061 6.042599
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -123.379433867201598
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0426 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4778 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0514 % / 0.4709 %
|
||
|
||
||T1||/||T2|| : 13.8017
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 21 | | 0.958175 |
|
||
| 3 1 | 2 5 | 22 | | -0.272300 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.020356 |
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.037907 |
|
||
| 3 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | -0.021965 |
|
||
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.017731 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9974
|
||
|
||
|
||
Printed all single excitations greater than 0.199477
|
||
|
||
|
||
Printed all double excitations greater than 0.014453
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2764
|
||
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= 0.803674
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5980467947 16.2736811070
|
||
2 0.7872629503 21.4225146144
|
||
3 0.8038953302 21.8751046948
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -123.003448489388703
|
||
@@ 4 2 -122.814232333839740
|
||
@@ 4 3 -122.797599953915096
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2737 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.3111 %
|
||
|
||
Double Excitation Contribution : 91.6889 %
|
||
|
||
||T1||/||T2|| : 0.3011
|
||
|
||
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 | 16 | | -0.109138 |
|
||
| 3 2 | 1 1 | 11 | | -0.109138 |
|
||
| 4 1 | 1 5 | 9 | | 0.238800 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.833591 |
|
||
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.325194 |
|
||
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.325194 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9936
|
||
|
||
Printed all single excitations greater than 0.057658
|
||
|
||
Printed all double excitations greater than 0.191509
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4225 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 75.2253 %
|
||
|
||
Double Excitation Contribution : 24.7747 %
|
||
|
||
||T1||/||T2|| : 1.7425
|
||
|
||
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 | 16 | | -0.595665 |
|
||
| 3 2 | 1 1 | 11 | | 0.595665 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.319283 |
|
||
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.319283 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9558
|
||
|
||
Printed all single excitations greater than 0.173465
|
||
|
||
Printed all double excitations greater than 0.099548
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8751 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.9688 %
|
||
|
||
Double Excitation Contribution : 8.0312 %
|
||
|
||
||T1||/||T2|| : 3.3840
|
||
|
||
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 | 16 | | 0.650545 |
|
||
| 3 2 | 1 1 | 11 | | 0.650545 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.166073 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9349
|
||
|
||
Printed all single excitations greater than 0.191801
|
||
|
||
Printed all double excitations greater than 0.056679
|
||
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= 0.803895
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.598044 16.273612
|
||
2 0.787263 21.422507
|
||
3 0.803895 21.875107
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -122.797599877465700
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2736 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.3111 %
|
||
|
||
Double Excitation Contribution : 91.6889 %
|
||
|
||
||T1||/||T2|| : 0.3011
|
||
|
||
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 | 16 | | -0.109137 |
|
||
| 3 2 | 1 1 | 11 | | -0.109137 |
|
||
| 4 1 | 1 5 | 9 | | 0.238800 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.833592 |
|
||
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.325194 |
|
||
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.325194 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9936
|
||
|
||
Printed all single excitations greater than 0.057658
|
||
|
||
Printed all double excitations greater than 0.191509
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4225 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 75.2253 %
|
||
|
||
Double Excitation Contribution : 24.7747 %
|
||
|
||
||T1||/||T2|| : 1.7425
|
||
|
||
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 | 16 | | -0.595665 |
|
||
| 3 2 | 1 1 | 11 | | 0.595665 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.319283 |
|
||
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.319283 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9558
|
||
|
||
Printed all single excitations greater than 0.173465
|
||
|
||
Printed all double excitations greater than 0.099548
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8751 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.9688 %
|
||
|
||
Double Excitation Contribution : 8.0312 %
|
||
|
||
||T1||/||T2|| : 3.3840
|
||
|
||
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 | 16 | | 0.650545 |
|
||
| 3 2 | 1 1 | 11 | | 0.650545 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.166071 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9349
|
||
|
||
Printed all single excitations greater than 0.191801
|
||
|
||
Printed all double excitations greater than 0.056679
|
||
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= 0.787263
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.598236 16.278828
|
||
2 0.787292 21.423309
|
||
|
||
Converged root to diff. -0.000029 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -122.814203146682075
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2788 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.3174 %
|
||
|
||
Double Excitation Contribution : 91.6826 %
|
||
|
||
||T1||/||T2|| : 0.3012
|
||
|
||
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 | 16 | | -0.109176 |
|
||
| 3 2 | 1 1 | 11 | | -0.109176 |
|
||
| 4 1 | 1 5 | 9 | | 0.238895 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.833525 |
|
||
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.325234 |
|
||
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.325234 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9936
|
||
|
||
Printed all single excitations greater than 0.057680
|
||
|
||
Printed all double excitations greater than 0.191502
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4233 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 75.3201 %
|
||
|
||
Double Excitation Contribution : 24.6799 %
|
||
|
||
||T1||/||T2|| : 1.7470
|
||
|
||
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 | 16 | | -0.596032 |
|
||
| 3 2 | 1 1 | 11 | | 0.596032 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.318550 |
|
||
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.318550 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9557
|
||
|
||
Printed all single excitations greater than 0.173574
|
||
|
||
Printed all double excitations greater than 0.099358
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.598236
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.600256 16.333788
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.600256
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.600236 16.333243
|
||
|
||
Converged root to diff. 0.000020 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -123.001259632016300
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3332 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.4508 %
|
||
|
||
Double Excitation Contribution : 91.5492 %
|
||
|
||
||T1||/||T2|| : 0.3038
|
||
|
||
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 | 16 | | -0.109926 |
|
||
| 3 2 | 1 1 | 11 | | -0.109926 |
|
||
| 4 1 | 1 5 | 9 | | 0.240934 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.832034 |
|
||
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.326118 |
|
||
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.326118 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9936
|
||
|
||
Printed all single excitations greater than 0.058141
|
||
|
||
Printed all double excitations greater than 0.191363
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5508
|
||
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= 0.801345
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5867106352 15.9652085138
|
||
2 0.7678982670 20.8955747781
|
||
3 0.8009730117 21.7955843630
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -123.014784648945849
|
||
@@ 4 2 -122.833597017101170
|
||
@@ 4 3 -122.800522272428751
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9652 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.6589 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4094 % / 89.9317 %
|
||
|
||
||T1||/||T2|| : 0.3270
|
||
|
||
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 | 16 | | -0.211575 |
|
||
| 3 2 | 1 1 | 11 | | 0.211575 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.835838 |
|
||
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.307330 |
|
||
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.307330 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9885
|
||
|
||
|
||
Printed all single excitations greater than 0.062158
|
||
|
||
|
||
Printed all double excitations greater than 0.190096
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8956 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3594 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3990 % / 2.2417 %
|
||
|
||
||T1||/||T2|| : 6.0720
|
||
|
||
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 | 16 | | 0.639390 |
|
||
| 3 2 | 1 1 | 11 | | 0.639390 |
|
||
| 4 1 | 1 5 | 9 | | 0.267139 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.075601 |
|
||
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.075601 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9489
|
||
|
||
|
||
Printed all single excitations greater than 0.197342
|
||
|
||
|
||
Printed all double excitations greater than 0.032500
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7956 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0914 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4020 % / 2.5066 %
|
||
|
||
||T1||/||T2|| : 5.7776
|
||
|
||
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 | 16 | | 0.666757 |
|
||
| 3 2 | 1 1 | 11 | | -0.666757 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.106223 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9489
|
||
|
||
|
||
Printed all single excitations greater than 0.197070
|
||
|
||
|
||
Printed all double excitations greater than 0.034109
|
||
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= 0.800973
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.586715 15.965334
|
||
2 0.767898 20.895559
|
||
3 0.800972 21.795568
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -122.800522883394024
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9653 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.6593 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4094 % / 89.9313 %
|
||
|
||
||T1||/||T2|| : 0.3270
|
||
|
||
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 | 16 | | -0.211579 |
|
||
| 3 2 | 1 1 | 11 | | 0.211579 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.835836 |
|
||
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.307329 |
|
||
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.307329 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9885
|
||
|
||
|
||
Printed all single excitations greater than 0.062159
|
||
|
||
|
||
Printed all double excitations greater than 0.190095
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8956 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3594 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3990 % / 2.2417 %
|
||
|
||
||T1||/||T2|| : 6.0720
|
||
|
||
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 | 16 | | 0.639390 |
|
||
| 3 2 | 1 1 | 11 | | 0.639390 |
|
||
| 4 1 | 1 5 | 9 | | 0.267139 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.075601 |
|
||
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.075601 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9489
|
||
|
||
|
||
Printed all single excitations greater than 0.197342
|
||
|
||
|
||
Printed all double excitations greater than 0.032500
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7956 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0914 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4020 % / 2.5066 %
|
||
|
||
||T1||/||T2|| : 5.7776
|
||
|
||
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 | 16 | | 0.666757 |
|
||
| 3 2 | 1 1 | 11 | | -0.666757 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.106225 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9489
|
||
|
||
|
||
Printed all single excitations greater than 0.197070
|
||
|
||
|
||
Printed all double excitations greater than 0.034109
|
||
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= 0.767898
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.587113 15.976148
|
||
2 0.767908 20.895826
|
||
|
||
Converged root to diff. -0.000010 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -122.833587774413616
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9761 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.6764 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4084 % / 89.9152 %
|
||
|
||
||T1||/||T2|| : 0.3273
|
||
|
||
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 | 16 | | -0.211768 |
|
||
| 3 2 | 1 1 | 11 | | 0.211768 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.835638 |
|
||
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.307473 |
|
||
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.307473 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9885
|
||
|
||
|
||
Printed all single excitations greater than 0.062214
|
||
|
||
|
||
Printed all double excitations greater than 0.190077
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8958 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3635 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3981 % / 2.2385 %
|
||
|
||
||T1||/||T2|| : 6.0769
|
||
|
||
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 | 16 | | 0.639419 |
|
||
| 3 2 | 1 1 | 11 | | 0.639419 |
|
||
| 4 1 | 1 5 | 9 | | 0.267100 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.075574 |
|
||
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.075574 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9489
|
||
|
||
|
||
Printed all single excitations greater than 0.197346
|
||
|
||
|
||
Printed all double excitations greater than 0.032475
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.587113
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.589171 16.032162
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.589171
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.589151 16.031613
|
||
|
||
Converged root to diff. 0.000020 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -123.012344325156690
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0316 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.8213 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4039 % / 89.7748 %
|
||
|
||
||T1||/||T2|| : 0.3300
|
||
|
||
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 | 16 | | -0.213330 |
|
||
| 3 2 | 1 1 | 11 | | 0.213330 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.834224 |
|
||
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.308257 |
|
||
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.308257 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9884
|
||
|
||
|
||
Printed all single excitations greater than 0.062678
|
||
|
||
|
||
Printed all double excitations greater than 0.189925
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -123.3439704779
|
||
Total MP2 energy: -123.5838571030
|
||
Total CC2 energy: -123.5853377598
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.3534749 | 9.61854 | 77578.780 | 97.82 |
|
||
| ^1A1 | 2 | 0.5578814 | 15.18073 | 122440.815 | 98.50 |
|
||
| ^1A1 | 3 | 0.7939323 | 21.60400 | 174248.007 | 96.48 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.3244164 | 8.82782 | 71201.165 | 99.56 |
|
||
| ^3A1 | 2 | 0.4472425 | 12.17009 | 98158.375 | 99.83 |
|
||
| ^3A1 | 3 | 0.7489979 | 20.38127 | 164386.027 | 99.04 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.3083455 | 8.39051 | 67674.017 | 97.65 |
|
||
| ^1B1 | 2 | 0.5837454 | 15.88452 | 128117.305 | 97.88 |
|
||
| ^1B1 | 3 | 0.7790862 | 21.20001 | 170989.650 | 95.75 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.2183708 | 5.94217 | 47926.846 | 99.73 |
|
||
| ^3B1 | 2 | 0.5144818 | 13.99976 | 112915.709 | 99.76 |
|
||
| ^3B1 | 3 | 0.7643674 | 20.79949 | 167759.246 | 98.50 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.3083455 | 8.39051 | 67674.017 | 97.65 |
|
||
| ^1B2 | 2 | 0.5837454 | 15.88452 | 128117.305 | 97.88 |
|
||
| ^1B2 | 3 | 0.7790862 | 21.20001 | 170989.650 | 95.75 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.2183708 | 5.94217 | 47926.846 | 99.73 |
|
||
| ^3B2 | 2 | 0.5144818 | 13.99976 | 112915.709 | 99.76 |
|
||
| ^3B2 | 3 | 0.7643674 | 20.79949 | 167759.246 | 98.50 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.7936231 | 21.59558 | 174180.144 | 96.63 |
|
||
| ^1A2 | 2 | 0.7939323 | 21.60400 | 174247.995 | 95.52 |
|
||
| ^1A2 | 3 | 0.8776578 | 23.88228 | 192623.621 | 89.95 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.7683438 | 20.90770 | 168631.974 | 99.03 |
|
||
| ^3A2 | 2 | 0.7915233 | 21.53844 | 173719.284 | 98.63 |
|
||
| ^3A2 | 3 | 0.8454549 | 23.00600 | 185555.890 | 99.70 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -123.2318628242
|
||
2 ^1A1 -123.0274563521
|
||
3 ^1A1 -122.7914054172
|
||
1 ^3A1 -123.2609213807
|
||
2 ^3A1 -123.1380952919
|
||
3 ^3A1 -122.8363399038
|
||
1 ^1B1 -123.2769922481
|
||
2 ^1B1 -123.0015923618
|
||
3 ^1B1 -122.8062515811
|
||
1 ^3B1 -123.3669669779
|
||
2 ^3B1 -123.0708559316
|
||
3 ^3B1 -122.8209703856
|
||
1 ^1B2 -123.2769922481
|
||
2 ^1B2 -123.0015923618
|
||
3 ^1B2 -122.8062515811
|
||
1 ^3B2 -123.3669669779
|
||
2 ^3B2 -123.0708559316
|
||
3 ^3B2 -122.8209703856
|
||
1 ^1A2 -122.7917146199
|
||
2 ^1A2 -122.7914054718
|
||
3 ^1A2 -122.7076799586
|
||
1 ^3A2 -122.8169939452
|
||
2 ^3A2 -122.7938144554
|
||
3 ^3A2 -122.7398829082
|
||
|
||
|
||
Total SCF energy: -123.3439704779
|
||
Total RSTAR energy: -123.5853377598
|
||
Total CCSD energy: -123.5972647875
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.3523999 | 9.58929 | 77342.827 | 96.06 |
|
||
| ^1A1 | 2 | 0.5523136 | 15.02922 | 121218.813 | 96.17 |
|
||
| ^1A1 | 3 | 0.6326010 | 17.21395 | 138839.878 | 16.82 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.3257945 | 8.86532 | 71503.634 | 99.22 |
|
||
| ^3A1 | 2 | 0.4516988 | 12.29135 | 99136.436 | 99.58 |
|
||
| ^3A1 | 3 | 0.7464592 | 20.31219 | 163828.846 | 98.52 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.3054127 | 8.31070 | 67030.330 | 95.35 |
|
||
| ^1B1 | 2 | 0.5754457 | 15.65867 | 126295.728 | 92.45 |
|
||
| ^1B1 | 3 | 0.7663008 | 20.85210 | 168183.579 | 8.14 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.2223260 | 6.04980 | 48794.913 | 99.52 |
|
||
| ^3B1 | 2 | 0.5168458 | 14.06409 | 113434.537 | 99.41 |
|
||
| ^3B1 | 3 | 0.7492125 | 20.38711 | 164433.131 | 30.21 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.3054127 | 8.31070 | 67030.330 | 95.35 |
|
||
| ^1B2 | 2 | 0.5754457 | 15.65867 | 126295.728 | 92.45 |
|
||
| ^1B2 | 3 | 0.7663008 | 20.85210 | 168183.579 | 8.14 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.2223260 | 6.04980 | 48794.913 | 99.52 |
|
||
| ^3B2 | 2 | 0.5168458 | 14.06409 | 113434.537 | 99.41 |
|
||
| ^3B2 | 3 | 0.7492125 | 20.38711 | 164433.131 | 30.21 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.6326008 | 17.21394 | 138839.827 | 11.26 |
|
||
| ^1A2 | 2 | 0.7895790 | 21.48554 | 173292.560 | 87.94 |
|
||
| ^1A2 | 3 | 0.8036739 | 21.86908 | 176386.025 | 92.25 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.6240258 | 16.98061 | 136957.839 | 14.12 |
|
||
| ^3A2 | 2 | 0.7671581 | 20.87543 | 168371.748 | 98.23 |
|
||
| ^3A2 | 3 | 0.8013455 | 21.80572 | 175875.001 | 97.19 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -123.2448649370
|
||
2 ^1A1 -123.0449512299
|
||
3 ^1A1 -122.9646637518
|
||
1 ^3A1 -123.2714702564
|
||
2 ^3A1 -123.1455659441
|
||
3 ^3A1 -122.8508056350
|
||
1 ^1B1 -123.2918521287
|
||
2 ^1B1 -123.0218191026
|
||
3 ^1B1 -122.8309640112
|
||
1 ^3B1 -123.3749388044
|
||
2 ^3B1 -123.0804190021
|
||
3 ^3B1 -122.8480523087
|
||
1 ^1B2 -123.2918521287
|
||
2 ^1B2 -123.0218191026
|
||
3 ^1B2 -122.8309640112
|
||
1 ^3B2 -123.3749388044
|
||
2 ^3B2 -123.0804190021
|
||
3 ^3B2 -122.8480523087
|
||
1 ^1A2 -122.9646639813
|
||
2 ^1A2 -122.8076857797
|
||
3 ^1A2 -122.7935909149
|
||
1 ^3A2 -122.9732389497
|
||
2 ^3A2 -122.8301066476
|
||
3 ^3A2 -122.7959193142
|
||
|
||
|
||
Total SCF energy: -123.3439704779
|
||
Total RSTAR energy: -123.5972647875
|
||
Total CC3 energy: -123.6014952841
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.3508426 | 9.54691 | 77001.057 | 95.59 |
|
||
| ^1A1 | 2 | 0.5507250 | 14.98599 | 120870.167 | 95.73 |
|
||
| ^1A1 | 3 | 0.6002365 | 16.33327 | 131736.686 | 12.94 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.3243449 | 8.82587 | 71185.476 | 99.13 |
|
||
| ^3A1 | 2 | 0.4521045 | 12.30239 | 99225.476 | 99.53 |
|
||
| ^3A1 | 3 | 0.7482472 | 20.36084 | 164221.274 | 98.04 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.3042692 | 8.27959 | 66779.381 | 94.96 |
|
||
| ^1B1 | 2 | 0.5733542 | 15.60176 | 125836.693 | 91.47 |
|
||
| ^1B1 | 3 | 0.7236646 | 19.69192 | 158826.020 | 4.11 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.2220614 | 6.04260 | 48736.847 | 99.48 |
|
||
| ^3B1 | 2 | 0.5157686 | 14.03478 | 113198.118 | 99.34 |
|
||
| ^3B1 | 3 | 0.7067412 | 19.23141 | 155111.772 | 13.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.3042692 | 8.27959 | 66779.381 | 94.96 |
|
||
| ^1B2 | 2 | 0.5733542 | 15.60176 | 125836.693 | 91.47 |
|
||
| ^1B2 | 3 | 0.7236646 | 19.69192 | 158826.020 | 4.11 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.2220614 | 6.04260 | 48736.847 | 99.48 |
|
||
| ^3B2 | 2 | 0.5157686 | 14.03478 | 113198.118 | 99.34 |
|
||
| ^3B2 | 3 | 0.7067412 | 19.23141 | 155111.772 | 13.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.6002357 | 16.33324 | 131736.497 | 8.45 |
|
||
| ^1A2 | 2 | 0.7872921 | 21.42331 | 172790.650 | 75.32 |
|
||
| ^1A2 | 3 | 0.8038954 | 21.87511 | 176434.646 | 91.97 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.5891510 | 16.03161 | 129303.688 | 9.82 |
|
||
| ^3A2 | 2 | 0.7679075 | 20.89583 | 168536.216 | 97.36 |
|
||
| ^3A2 | 3 | 0.8009724 | 21.79557 | 175793.121 | 97.09 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -123.2506526483
|
||
2 ^1A1 -123.0507702767
|
||
3 ^1A1 -123.0012587729
|
||
1 ^3A1 -123.2771503872
|
||
2 ^3A1 -123.1493907434
|
||
3 ^3A1 -122.8532480975
|
||
1 ^1B1 -123.2972260342
|
||
2 ^1B1 -123.0281411172
|
||
3 ^1B1 -122.8778306848
|
||
1 ^3B1 -123.3794338672
|
||
2 ^3B1 -123.0857267024
|
||
3 ^3B1 -122.8947540413
|
||
1 ^1B2 -123.2972260342
|
||
2 ^1B2 -123.0281411172
|
||
3 ^1B2 -122.8778306848
|
||
1 ^3B2 -123.3794338672
|
||
2 ^3B2 -123.0857267024
|
||
3 ^3B2 -122.8947540413
|
||
1 ^1A2 -123.0012596320
|
||
2 ^1A2 -122.8142031467
|
||
3 ^1A2 -122.7975998775
|
||
1 ^3A2 -123.0123443252
|
||
2 ^3A2 -122.8335877744
|
||
3 ^3A2 -122.8005228834
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 1278.156 167.990
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 15:32:54 2019
|
||
Host name : nazare022.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 21 minutes 18 seconds
|
||
Total wall time used in DALTON: 2 minutes 48 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 15:32:54 2019
|
||
Host name : nazare022.cluster
|