8532 lines
351 KiB
Plaintext
8532 lines
351 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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The code (in whole or part) is provided under a licence and
|
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is not to be reproduced for further distribution without
|
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the written permission of the authors or their representatives.
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See the home page "http://daltonprogram.org" for further information.
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If results obtained with this code are published,
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the appropriate citations would be both of:
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K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
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L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
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P. Dahle, E. K. Dalskov, U. Ekstroem,
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||
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
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L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
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||
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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||
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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||
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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P. Joergensen, J. Kauczor, S. Kirpekar,
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T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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||
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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||
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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||
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
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O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
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Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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||
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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||
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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Ove Christiansen, Aarhus University, Denmark (CC module)
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Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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Kasper Hald, Aarhus University, Denmark (CC module)
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Asger Halkier, Aarhus University, Denmark (CC module)
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Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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||
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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||
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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||
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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||
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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||
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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||
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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||
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Anders Osted, Copenhagen University, Denmark (QM/MM)
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||
Martin J. Packer, University of Sheffield, UK (SOPPA)
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||
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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||
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
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||
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
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||
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
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||
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
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||
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
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||
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
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||
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
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||
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
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||
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
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||
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
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||
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
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||
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
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||
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
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||
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
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||
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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||
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
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||
David P. Tew, University of Bristol, England (CCSD(R12))
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||
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
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||
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
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Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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--------------------------------------------------------------------------------
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Date and time (Linux) : Wed Jan 22 15:19:14 2020
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Host name : nazare034.cluster
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* Work memory size : 1280000000 = 9.537 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/CO/QZ-FC
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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||
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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
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||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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||
Git branch | master
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||
Configuration time | 2018-07-26 15:11:23.544354
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|
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Content of the .dal input file
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----------------------------------
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**DALTON INPUT
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.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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.DEROVL
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.DERHAM
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**WAVE FUNCTIONS
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||
.CC
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*CC INP
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||
.CC2
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.CCSD
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.CC3
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.FREEZE
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2 0
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*CCEXCI
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.NCCEXCI
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3 3 3 3
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3 3 3 3
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**END OF DALTON INPUT
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Content of the .mol file
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----------------------------
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BASIS
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cc-pVQZ
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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=6.0 Atoms=1
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C 0.0000000 0.0000000000 0.000
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Charge=8.0 Atoms=1
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O 0.00000000 0.0000000000 2.000
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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
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|
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HERMIT 1- and 2-electron integral sections will be executed
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||
"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
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--------------------------------------------------------------------------------
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****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: CO/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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Atomic type no. 1
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--------------------
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Nuclear charge: 6.00000
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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 = 6 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
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Atomic type no. 2
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--------------------
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Nuclear charge: 8.00000
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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 = 8 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
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|
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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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|
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Symmetry class found: C(oo,v)
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Symmetry Independent Centres
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----------------------------
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8 : 0.00000000 0.00000000 0.85729855 Isotope 1
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6 : 0.00000000 0.00000000 -1.14270145 Isotope 1
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The following elements were found: X Y
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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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* The point group was generated by:
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||
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Reflection in the yz-plane
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Reflection in the xz-plane
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* Group multiplication table
|
||
|
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| E C2z Oxz Oyz
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-----+--------------------
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E | E C2z Oxz Oyz
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C2z | C2z E Oyz Oxz
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Oxz | Oxz Oyz E C2z
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Oyz | Oyz Oxz C2z E
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||
|
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* Character table
|
||
|
||
| E C2z Oxz Oyz
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||
-----+--------------------
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A1 | 1 1 1 1
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B1 | 1 -1 1 -1
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B2 | 1 -1 -1 1
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A2 | 1 1 -1 -1
|
||
|
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* Direct product table
|
||
|
||
| A1 B1 B2 A2
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-----+--------------------
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A1 | A1 B1 B2 A2
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||
B1 | B1 A1 A2 B2
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||
B2 | B2 A2 A1 B1
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A2 | A2 B2 B1 A1
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||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
C 12.000000
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||
O 15.994915
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||
|
||
Total mass: 27.994915 amu
|
||
Natural abundance: 98.663 %
|
||
|
||
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-pVQZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
C 1 6.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
|
||
O 1 8.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
|
||
----------------------------------------------------------------------
|
||
total: 2 14.0000 166 140
|
||
----------------------------------------------------------------------
|
||
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
|
||
C : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.1427014513
|
||
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.8572985487
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 2 2 2 0
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 C z 3
|
||
2 O z 6
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
3 C x 1
|
||
4 O x 4
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
5 C y 2
|
||
6 O y 5
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
C O
|
||
------ ------
|
||
C : 0.000000
|
||
O : 1.058354 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr)
|
||
between atoms 2 and 1, "O " and "C ".
|
||
|
||
Min YX interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: O C 1.058354
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 7.679736 0.000000 1.000000 0.000000
|
||
IC 7.679736 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 65806.82 MHz ( 2.195079 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 24.000000000000 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 60 32 32 16
|
||
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 C s 1
|
||
2 C s 2
|
||
3 C s 3
|
||
4 C s 4
|
||
5 C s 5
|
||
6 C pz 8
|
||
7 C pz 11
|
||
8 C pz 14
|
||
9 C pz 17
|
||
10 C dxx 18
|
||
11 C dyy 21
|
||
12 C dzz 23
|
||
13 C dxx 24
|
||
14 C dyy 27
|
||
15 C dzz 29
|
||
16 C dxx 30
|
||
17 C dyy 33
|
||
18 C dzz 35
|
||
19 C fxxz 38
|
||
20 C fyyz 43
|
||
21 C fzzz 45
|
||
22 C fxxz 48
|
||
23 C fyyz 53
|
||
24 C fzzz 55
|
||
25 C g500 56
|
||
26 C g500 59
|
||
27 C g500 61
|
||
28 C g500 66
|
||
29 C g500 68
|
||
30 C g500 70
|
||
31 O s 71
|
||
32 O s 72
|
||
33 O s 73
|
||
34 O s 74
|
||
35 O s 75
|
||
36 O pz 78
|
||
37 O pz 81
|
||
38 O pz 84
|
||
39 O pz 87
|
||
40 O dxx 88
|
||
41 O dyy 91
|
||
42 O dzz 93
|
||
43 O dxx 94
|
||
44 O dyy 97
|
||
45 O dzz 99
|
||
46 O dxx 100
|
||
47 O dyy 103
|
||
48 O dzz 105
|
||
49 O fxxz 108
|
||
50 O fyyz 113
|
||
51 O fzzz 115
|
||
52 O fxxz 118
|
||
53 O fyyz 123
|
||
54 O fzzz 125
|
||
55 O g500 126
|
||
56 O g500 129
|
||
57 O g500 131
|
||
58 O g500 136
|
||
59 O g500 138
|
||
60 O g500 140
|
||
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
61 C px 6
|
||
62 C px 9
|
||
63 C px 12
|
||
64 C px 15
|
||
65 C dxz 20
|
||
66 C dxz 26
|
||
67 C dxz 32
|
||
68 C fxxx 36
|
||
69 C fxyy 39
|
||
70 C fxzz 41
|
||
71 C fxxx 46
|
||
72 C fxyy 49
|
||
73 C fxzz 51
|
||
74 C g500 58
|
||
75 C g500 63
|
||
76 C g500 65
|
||
77 O px 76
|
||
78 O px 79
|
||
79 O px 82
|
||
80 O px 85
|
||
81 O dxz 90
|
||
82 O dxz 96
|
||
83 O dxz 102
|
||
84 O fxxx 106
|
||
85 O fxyy 109
|
||
86 O fxzz 111
|
||
87 O fxxx 116
|
||
88 O fxyy 119
|
||
89 O fxzz 121
|
||
90 O g500 128
|
||
91 O g500 133
|
||
92 O g500 135
|
||
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
93 C py 7
|
||
94 C py 10
|
||
95 C py 13
|
||
96 C py 16
|
||
97 C dyz 22
|
||
98 C dyz 28
|
||
99 C dyz 34
|
||
100 C fxxy 37
|
||
101 C fyyy 42
|
||
102 C fyzz 44
|
||
103 C fxxy 47
|
||
104 C fyyy 52
|
||
105 C fyzz 54
|
||
106 C g500 60
|
||
107 C g500 67
|
||
108 C g500 69
|
||
109 O py 77
|
||
110 O py 80
|
||
111 O py 83
|
||
112 O py 86
|
||
113 O dyz 92
|
||
114 O dyz 98
|
||
115 O dyz 104
|
||
116 O fxxy 107
|
||
117 O fyyy 112
|
||
118 O fyzz 114
|
||
119 O fxxy 117
|
||
120 O fyyy 122
|
||
121 O fyzz 124
|
||
122 O g500 130
|
||
123 O g500 137
|
||
124 O g500 139
|
||
|
||
|
||
Symmetry A2 ( 4)
|
||
|
||
125 C dxy 19
|
||
126 C dxy 25
|
||
127 C dxy 31
|
||
128 C fxyz 40
|
||
129 C fxyz 50
|
||
130 C g500 57
|
||
131 C g500 62
|
||
132 C g500 64
|
||
133 O dxy 89
|
||
134 O dxy 95
|
||
135 O dxy 101
|
||
136 O fxyz 110
|
||
137 O fxyz 120
|
||
138 O g500 127
|
||
139 O g500 132
|
||
140 O g500 134
|
||
|
||
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 0.00217968 0.00554020 0.01848011
|
||
|
||
|
||
Time used in DERHAM is 0.12 seconds
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% )
|
||
HERMIT - Megabytes written: 133.668
|
||
|
||
Time used in TWOINT is 4.28 seconds
|
||
Total CPU time used in HERMIT: 4.60 seconds
|
||
Total wall time used in HERMIT: 1.17 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
|
||
-20.687481 -11.353976 -1.608898 -0.793453 -0.442615
|
||
-0.118477
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 2
|
||
-0.731716 -0.291384
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 3
|
||
-0.731716 -0.291384
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 15:19:16 2020
|
||
Host name : nazare034.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 140 | 60 32 32 16
|
||
@ Number of basis functions 140 | 60 32 32 16
|
||
|
||
** 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
|
||
|
||
-Implicit frozen core calculation
|
||
-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 )
|
||
CPU time used in FORMSUP is 1.18 seconds
|
||
WALL time used in FORMSUP is 0.60 seconds
|
||
@ 1 -112.441971468 2.94D+00 -1.12D+02 5 1 1 0
|
||
Virial theorem: -V/T = 2.004973
|
||
@ MULPOP C 0.20; O -0.20;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -112.767740635 6.41D-01 -3.26D-01 5 1 1 0
|
||
Virial theorem: -V/T = 1.992022
|
||
@ MULPOP C 0.17; O -0.17;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -112.783509419 1.30D-01 -1.58D-02 5 1 1 0
|
||
Virial theorem: -V/T = 1.997877
|
||
@ MULPOP C 0.11; O -0.11;
|
||
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -112.784885075 5.53D-02 -1.38D-03 5 1 1 0
|
||
Virial theorem: -V/T = 1.996948
|
||
@ MULPOP C 0.10; O -0.10;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -112.785026183 1.91D-02 -1.41D-04 5 1 1 0
|
||
Virial theorem: -V/T = 1.997565
|
||
@ MULPOP C 0.08; O -0.08;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -112.785046906 2.74D-03 -2.07D-05 5 1 1 0
|
||
Virial theorem: -V/T = 1.997430
|
||
@ MULPOP C 0.08; O -0.08;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -112.785047439 2.82D-04 -5.32D-07 5 1 1 0
|
||
Virial theorem: -V/T = 1.997443
|
||
@ MULPOP C 0.08; O -0.08;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -112.785047446 7.10D-05 -6.97D-09 5 1 1 0
|
||
Virial theorem: -V/T = 1.997444
|
||
@ MULPOP C 0.08; O -0.08;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -112.785047446 9.41D-06 -4.04D-10 5 1 1 0
|
||
Virial theorem: -V/T = 1.997444
|
||
@ MULPOP C 0.08; O -0.08;
|
||
-----------------------------------------------------------------------------
|
||
@ 10 -112.785047446 1.43D-06 -1.16D-11 5 1 1 0
|
||
Virial theorem: -V/T = 1.997444
|
||
@ MULPOP C 0.08; O -0.08;
|
||
-----------------------------------------------------------------------------
|
||
@ 11 -112.785047446 3.27D-07 -2.56D-13 5 1 1 0
|
||
|
||
@ *** DIIS converged in 11 iterations !
|
||
@ Converged SCF energy, gradient: -112.785047446070 3.27D-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 -20.66114468 -11.32784334 -1.57090598 -0.81064966 -0.54553582
|
||
0.19670679 0.22795704 0.40786259 0.56447370 0.68485045
|
||
0.73686951 0.84193189 1.16078912 1.24808744 1.31242125
|
||
1.70474457 1.73584015 1.89748976 2.10136814 2.16967833
|
||
2.17682778 2.54054520 3.35823199 3.62457654 3.79930305
|
||
|
||
2 B1 -0.67239586 0.14628747 0.30257115 0.56952407 0.78187057
|
||
0.98396044 1.59867341 1.87354421 1.91783821 2.13710936
|
||
2.30728580 2.91547751 3.44795263 3.97282480 4.08519481
|
||
4.69022238 5.11960128 5.31595706 6.20312163 6.26917166
|
||
6.45641909
|
||
|
||
3 B2 -0.67239586 0.14628747 0.30257115 0.56952407 0.78187057
|
||
0.98396044 1.59867341 1.87354421 1.91783821 2.13710936
|
||
2.30728580 2.91547751 3.44795263 3.97282480 4.08519481
|
||
4.69022238 5.11960128 5.31595706 6.20312163 6.26917166
|
||
6.45641909
|
||
|
||
4 A2 0.56447370 1.31242125 1.73584015 2.16967833 3.79930305
|
||
3.93993973 4.21102947 5.06377650 6.09508605 6.46073396
|
||
7.44435968 9.26832876 10.74598806 11.84541775 12.22041165
|
||
21.78714644
|
||
|
||
E(LUMO) : 0.14628747 au (symmetry 3)
|
||
- E(HOMO) : -0.54553582 au (symmetry 1)
|
||
------------------------------------------
|
||
gap : 0.69182329 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 2.565 0.943
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -112.785047446070
|
||
@ Nuclear repulsion: 24.000000000000
|
||
@ Electronic energy: -136.785047446070
|
||
|
||
@ Final gradient norm: 0.000000327297
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 15:19:17 2020
|
||
Host name : nazare034.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 22Jan20 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (A1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 C :s 0.0001 1.0026 -0.0160 -0.0057 -0.0007 0.0083 0.0062
|
||
2 C :s 0.0003 0.0142 0.4746 0.5062 0.6131 -0.1432 -0.2765
|
||
3 C :s -0.0002 0.0017 0.0035 0.0109 -0.0305 -0.9569 -1.2403
|
||
4 C :s -0.0026 -0.0115 -0.1431 -0.0485 0.1279 1.6923 -2.3181
|
||
5 C :s -0.0001 -0.0060 -0.1150 -0.1435 0.2362 5.9056 2.9077
|
||
6 C :pz 0.0004 0.0153 0.3999 0.2511 -0.7185 0.1271 0.1802
|
||
7 C :pz -0.0009 -0.0077 -0.0185 -0.0045 0.0006 -0.1408 -0.0239
|
||
8 C :pz 0.0005 -0.0084 -0.1432 -0.0704 0.1707 2.0330 -1.6375
|
||
9 C :pz -0.0001 -0.0038 -0.0941 -0.0815 0.1104 1.7216 -2.1269
|
||
10 C :dxx -0.0001 -0.0010 -0.0044 -0.0021 0.0049 0.0127 0.0305
|
||
11 C :dyy -0.0001 -0.0010 -0.0044 -0.0021 0.0049 0.0127 0.0305
|
||
12 C :dzz 0.0002 -0.0008 0.0137 0.0092 -0.0052 0.0225 0.0124
|
||
13 C :dxx 0.0004 0.0010 -0.0020 -0.0011 -0.0036 -0.1895 -0.2995
|
||
14 C :dyy 0.0004 0.0010 -0.0020 -0.0011 -0.0036 -0.1895 -0.2995
|
||
15 C :dzz -0.0010 0.0017 -0.0043 0.0004 -0.0100 -0.1632 -0.3728
|
||
16 C :dxx 0.0001 0.0004 -0.0036 0.0032 -0.0021 -0.6261 -0.8387
|
||
17 C :dyy 0.0001 0.0004 -0.0036 0.0032 -0.0021 -0.6261 -0.8387
|
||
18 C :dzz 0.0001 0.0003 0.0052 0.0085 -0.0027 -0.1620 -1.4740
|
||
21 C :fzzz 0.0000 0.0002 0.0030 0.0018 -0.0012 -0.0012 -0.0183
|
||
22 C :fxxz -0.0003 0.0000 0.0001 -0.0008 -0.0066 -0.1201 0.0456
|
||
23 C :fyyz -0.0003 0.0000 0.0001 -0.0008 -0.0066 -0.1201 0.0456
|
||
24 C :fzzz -0.0002 0.0001 0.0032 0.0017 -0.0060 -0.0577 -0.0363
|
||
25 C :g500 -0.0000 -0.0002 -0.0004 -0.0001 0.0007 0.0016 0.0104
|
||
26 C :g500 -0.0001 -0.0003 -0.0008 -0.0002 0.0013 0.0032 0.0208
|
||
27 C :g500 0.0000 -0.0004 0.0011 0.0006 0.0008 0.0089 0.0195
|
||
28 C :g500 -0.0000 -0.0002 -0.0004 -0.0001 0.0007 0.0016 0.0104
|
||
29 C :g500 0.0000 -0.0004 0.0011 0.0006 0.0008 0.0089 0.0195
|
||
30 C :g500 0.0001 -0.0002 0.0023 0.0015 -0.0004 0.0111 -0.0007
|
||
31 O :s 1.0020 -0.0004 -0.0103 0.0014 -0.0008 -0.0354 0.0181
|
||
32 O :s 0.0090 0.0023 0.8138 -0.4500 -0.0989 -0.3403 0.1772
|
||
33 O :s 0.0003 -0.0003 0.0094 -0.0002 0.0004 0.4519 -0.2866
|
||
34 O :s -0.0019 0.0007 -0.0590 -0.0664 0.0171 -0.0327 0.3263
|
||
35 O :s -0.0041 0.0003 -0.1162 -0.1123 -0.0786 -6.5039 6.1266
|
||
36 O :pz -0.0088 -0.0019 -0.2798 -0.7878 0.3256 -0.0779 -0.0224
|
||
37 O :pz 0.0059 0.0010 0.0077 -0.0003 0.0002 -0.0862 0.1979
|
||
38 O :pz -0.0009 -0.0057 0.0425 0.1036 -0.0338 0.7260 -1.4568
|
||
39 O :pz 0.0022 0.0001 0.0568 0.0668 0.0104 1.1072 -1.4466
|
||
40 O :dxx -0.0007 -0.0000 0.0007 -0.0026 0.0007 0.0143 -0.0083
|
||
41 O :dyy -0.0007 -0.0000 0.0007 -0.0026 0.0007 0.0143 -0.0083
|
||
43 O :dxx 0.0007 -0.0001 -0.0041 -0.0030 0.0025 0.0284 -0.0171
|
||
44 O :dyy 0.0007 -0.0001 -0.0041 -0.0030 0.0025 0.0284 -0.0171
|
||
45 O :dzz 0.0016 0.0004 0.0100 0.0136 -0.0078 0.0478 -0.0316
|
||
46 O :dxx 0.0003 -0.0000 0.0039 -0.0084 0.0072 0.4171 -0.2617
|
||
47 O :dyy 0.0003 -0.0000 0.0039 -0.0084 0.0072 0.4171 -0.2617
|
||
48 O :dzz 0.0009 0.0010 0.0138 -0.0003 -0.0006 0.2715 -0.0858
|
||
52 O :fxxz 0.0004 0.0006 -0.0004 -0.0053 0.0016 -0.0339 0.1096
|
||
53 O :fyyz 0.0004 0.0006 -0.0004 -0.0053 0.0016 -0.0339 0.1096
|
||
54 O :fzzz 0.0003 0.0003 -0.0020 -0.0063 0.0033 -0.0268 0.0841
|
||
56 O :g500 -0.0003 -0.0000 0.0010 -0.0004 -0.0001 0.0111 -0.0079
|
||
|
||
Orbital 8 9 10 11 12 13 14
|
||
1 C :s 0.0036 -0.0000 0.0109 0.0017 -0.0487 -0.0216 -0.0152
|
||
2 C :s 0.0921 -0.0000 -0.0006 0.1006 -0.8219 -0.2565 -0.4320
|
||
3 C :s 0.4656 -0.0000 -1.3805 0.0776 3.7870 0.7481 1.5820
|
||
4 C :s 7.1536 0.0000 1.8611 3.2950 1.0209 -14.6181 3.7808
|
||
5 C :s -0.6920 0.0000 4.7961 3.5056 -5.5755 -1.8983 -0.9185
|
||
6 C :pz 0.0533 0.0000 -0.2310 0.1196 0.3856 0.0626 -1.2718
|
||
7 C :pz -1.1069 -0.0000 0.6543 -0.7782 -0.4768 4.4176 -2.1145
|
||
8 C :pz 10.1236 -0.0000 -1.6078 4.5733 5.2846 -27.8994 13.2453
|
||
9 C :pz -0.1418 -0.0000 2.2748 1.6828 1.1793 -1.4430 -0.2776
|
||
10 C :dxx 0.0055 -0.2035 -0.0303 0.0089 -0.0696 -0.0013 0.0313
|
||
11 C :dyy 0.0055 0.2035 -0.0303 0.0089 -0.0696 -0.0013 0.0313
|
||
12 C :dzz -0.0165 0.0000 0.0862 0.0090 -0.0412 -0.0160 -0.0634
|
||
13 C :dxx -0.0556 1.0539 -0.0652 -0.0618 0.7759 0.1011 -0.1088
|
||
14 C :dyy -0.0556 -1.0539 -0.0652 -0.0618 0.7759 0.1011 -0.1088
|
||
15 C :dzz 0.6060 -0.0000 -0.4544 0.1026 1.0465 -0.3727 1.0504
|
||
16 C :dxx 0.5485 -0.6493 -1.1581 0.4741 2.1487 -0.3040 1.0068
|
||
17 C :dyy 0.5485 0.6493 -1.1581 0.4741 2.1487 -0.3040 1.0068
|
||
18 C :dzz 1.8128 -0.0000 0.5551 0.2138 3.4181 -4.4939 0.9156
|
||
19 C :fxxz -0.0298 0.0007 0.0167 -0.0217 -0.0061 0.0816 -0.0542
|
||
20 C :fyyz -0.0298 -0.0007 0.0167 -0.0217 -0.0061 0.0816 -0.0542
|
||
21 C :fzzz 0.0021 -0.0000 0.0235 -0.0113 0.0341 0.0045 -0.0246
|
||
22 C :fxxz -0.7067 -0.0142 0.2303 -0.3709 -0.2854 2.1479 -1.1500
|
||
23 C :fyyz -0.7067 0.0142 0.2303 -0.3709 -0.2854 2.1479 -1.1500
|
||
24 C :fzzz -0.5432 -0.0000 0.4323 -0.3896 -0.1290 1.6136 -1.1853
|
||
25 C :g500 0.0038 -0.0979 -0.0163 0.0040 -0.0183 0.0059 0.0201
|
||
26 C :g500 0.0077 -0.0000 -0.0326 0.0080 -0.0366 0.0118 0.0401
|
||
27 C :g500 -0.0192 -0.0993 0.0107 0.0078 -0.0464 0.0242 -0.0180
|
||
28 C :g500 0.0038 0.0979 -0.0163 0.0040 -0.0183 0.0059 0.0201
|
||
29 C :g500 -0.0192 0.0993 0.0107 0.0078 -0.0464 0.0242 -0.0180
|
||
30 C :g500 -0.0089 0.0000 0.0457 -0.0019 -0.0041 -0.0526 -0.0498
|
||
31 O :s 0.0238 -0.0000 -0.0274 -0.1339 -0.0056 -0.0160 -0.0000
|
||
32 O :s 0.0174 -0.0000 0.1967 -0.2176 0.0415 -0.0267 0.3015
|
||
33 O :s 0.0713 -0.0000 0.3796 1.7543 0.2408 -0.0961 0.5337
|
||
34 O :s -1.8020 0.0000 -0.7408 2.6804 -0.7850 3.9394 0.0283
|
||
35 O :s -8.3285 -0.0000 -5.5610 -18.0200 -9.4945 21.1685 -8.8188
|
||
36 O :pz -0.2297 -0.0000 -0.1650 0.1347 -0.0675 -0.6323 -0.3564
|
||
37 O :pz -0.1622 0.0000 -0.3909 0.0211 -0.4490 1.1577 0.2697
|
||
38 O :pz 2.0636 -0.0000 2.3066 0.1679 3.1781 -8.4060 -0.4100
|
||
39 O :pz 4.6058 0.0000 -0.6671 3.4708 2.3822 -4.7748 3.8387
|
||
40 O :dxx -0.0032 -0.0039 0.0139 0.0538 0.0071 -0.0013 0.0181
|
||
41 O :dyy -0.0032 0.0039 0.0139 0.0538 0.0071 -0.0013 0.0181
|
||
42 O :dzz -0.0224 0.0000 0.0076 0.0516 -0.0111 0.0307 -0.0229
|
||
43 O :dxx -0.0112 0.0005 0.0275 0.1181 0.0173 -0.0106 0.0344
|
||
44 O :dyy -0.0112 -0.0005 0.0275 0.1181 0.0173 -0.0106 0.0344
|
||
45 O :dzz 0.0606 0.0000 0.0192 0.1614 0.0167 0.0395 0.0920
|
||
46 O :dxx -0.0104 -0.0166 0.2891 1.7830 0.2382 0.0713 0.6051
|
||
47 O :dyy -0.0104 0.0166 0.2891 1.7830 0.2382 0.0713 0.6051
|
||
48 O :dzz -0.6168 0.0000 0.3393 1.5679 -0.0622 0.4450 -0.5474
|
||
49 O :fxxz -0.0002 0.0005 -0.0101 0.0002 -0.0140 0.0272 0.0113
|
||
50 O :fyyz -0.0002 -0.0005 -0.0101 0.0002 -0.0140 0.0272 0.0113
|
||
51 O :fzzz 0.0001 0.0000 -0.0043 -0.0034 -0.0071 0.0119 0.0050
|
||
52 O :fxxz -0.0906 -0.0007 -0.1672 -0.0103 -0.2632 0.5904 0.0917
|
||
53 O :fyyz -0.0906 0.0007 -0.1672 -0.0103 -0.2632 0.5904 0.0917
|
||
54 O :fzzz -0.0155 0.0000 -0.1987 0.0189 -0.2112 0.5649 0.2339
|
||
55 O :g500 0.0023 -0.0011 0.0048 0.0198 0.0045 -0.0055 0.0077
|
||
56 O :g500 0.0046 0.0000 0.0096 0.0395 0.0090 -0.0111 0.0154
|
||
57 O :g500 -0.0100 -0.0006 0.0061 0.0347 -0.0043 0.0223 0.0007
|
||
58 O :g500 0.0023 0.0011 0.0048 0.0198 0.0045 -0.0055 0.0077
|
||
59 O :g500 -0.0100 0.0006 0.0061 0.0347 -0.0043 0.0223 0.0007
|
||
60 O :g500 -0.0163 0.0000 0.0008 0.0155 -0.0118 0.0228 -0.0123
|
||
|
||
Orbital 15
|
||
10 C :dxx -0.0828
|
||
11 C :dyy 0.0828
|
||
13 C :dxx 0.4877
|
||
14 C :dyy -0.4877
|
||
16 C :dxx -0.3502
|
||
17 C :dyy 0.3502
|
||
22 C :fxxz 0.0392
|
||
23 C :fyyz -0.0392
|
||
25 C :g500 -0.0416
|
||
27 C :g500 -0.0516
|
||
28 C :g500 0.0416
|
||
29 C :g500 0.0516
|
||
40 O :dxx 0.0381
|
||
41 O :dyy -0.0381
|
||
43 O :dxx -0.1117
|
||
44 O :dyy 0.1117
|
||
46 O :dxx 0.5609
|
||
47 O :dyy -0.5609
|
||
52 O :fxxz -0.0116
|
||
53 O :fyyz 0.0116
|
||
|
||
Molecular orbitals for symmetry species 2 (B1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 C :px -0.4792 -0.4943 -0.6251 -0.2864 -0.2036 -1.1767 0.1754
|
||
2 C :px 0.0079 -0.2865 1.0128 0.1024 -0.0898 -2.9124 0.8563
|
||
3 C :px 0.0792 1.2430 -4.7193 0.3056 -0.5398 12.7860 -0.0537
|
||
4 C :px 0.0730 -1.1294 1.5940 1.4644 -0.7379 -1.0547 0.9224
|
||
5 C :dxz -0.0148 0.0025 0.0258 0.0137 -0.3559 0.0319 0.0437
|
||
6 C :dxz -0.0264 0.0260 -0.1642 0.1455 1.7158 -0.1550 0.0412
|
||
7 C :dxz -0.0252 -0.0594 0.0228 0.7874 -2.3470 0.5335 2.0337
|
||
8 C :fxxx 0.0000 -0.0088 0.0255 0.0006 -0.0043 -0.0670 0.0151
|
||
9 C :fxyy 0.0000 -0.0088 0.0255 0.0006 -0.0043 -0.0670 0.0151
|
||
10 C :fxzz -0.0054 -0.0074 0.0225 0.0141 -0.0107 -0.0588 0.0626
|
||
11 C :fxxx -0.0018 -0.1393 0.4786 -0.0044 -0.0029 -1.3621 0.2067
|
||
12 C :fxyy -0.0018 -0.1393 0.4786 -0.0044 -0.0029 -1.3621 0.2067
|
||
13 C :fxzz -0.0075 -0.1518 0.4668 0.1790 -0.2353 -1.2828 0.8665
|
||
14 C :g500 -0.0002 -0.0017 0.0139 -0.0011 -0.1664 0.0163 0.0300
|
||
15 C :g500 -0.0002 -0.0017 0.0139 -0.0011 -0.1664 0.0163 0.0300
|
||
16 C :g500 -0.0018 -0.0030 0.0112 0.0156 -0.1971 0.0291 0.1049
|
||
17 O :px -0.8015 0.4377 0.1416 0.6133 0.3353 -0.0720 -0.2592
|
||
18 O :px 0.0122 0.1320 0.0755 -1.0014 -0.6811 0.2012 -0.4578
|
||
19 O :px -0.0145 -0.4706 -0.2804 3.6523 2.9202 -0.8478 0.7761
|
||
20 O :px 0.0315 0.5625 0.3699 -3.0676 1.3481 -0.4661 -2.5508
|
||
21 O :dxz 0.0049 0.0011 0.0026 0.0095 -0.0052 0.0133 0.0735
|
||
22 O :dxz 0.0160 0.0097 0.0228 -0.0557 0.0416 -0.0136 -0.1660
|
||
23 O :dxz 0.0255 -0.0423 -0.0095 0.4692 -0.4558 0.2316 2.5871
|
||
24 O :fxxx -0.0002 0.0027 0.0021 -0.0185 -0.0088 0.0023 -0.0150
|
||
25 O :fxyy -0.0002 0.0027 0.0021 -0.0185 -0.0088 0.0023 -0.0150
|
||
26 O :fxzz -0.0018 0.0015 0.0009 -0.0129 -0.0098 -0.0009 -0.0039
|
||
27 O :fxxx 0.0028 0.0573 0.0363 -0.4239 -0.2813 0.0807 -0.2129
|
||
28 O :fxyy 0.0028 0.0573 0.0363 -0.4239 -0.2813 0.0807 -0.2129
|
||
29 O :fxzz -0.0017 0.0646 0.0427 -0.5018 -0.2013 0.0304 -0.4994
|
||
30 O :g500 0.0001 -0.0000 -0.0005 0.0031 -0.0051 0.0035 0.0148
|
||
31 O :g500 0.0001 -0.0000 -0.0005 0.0031 -0.0051 0.0035 0.0148
|
||
32 O :g500 0.0009 -0.0006 -0.0013 0.0089 -0.0088 0.0080 0.0402
|
||
|
||
Orbital 8 9 10 11
|
||
1 C :px -0.0000 0.1582 -0.0511 0.9881
|
||
2 C :px 0.0000 0.0078 0.0394 -2.6239
|
||
3 C :px -0.0000 0.0185 0.0177 11.8767
|
||
4 C :px 0.0000 0.0435 0.4920 -1.2356
|
||
5 C :dxz 0.0000 -0.7325 0.4413 0.1604
|
||
6 C :dxz -0.0000 4.5334 -2.5570 -0.9937
|
||
7 C :dxz 0.0000 -1.1985 0.8373 0.2090
|
||
8 C :fxxx -0.0234 -0.0096 0.0091 -0.0948
|
||
9 C :fxyy 0.0702 -0.0096 0.0091 -0.0948
|
||
10 C :fxzz 0.0000 -0.0025 -0.0409 -0.1141
|
||
11 C :fxxx 0.2136 -0.0575 -0.1822 -1.7231
|
||
12 C :fxyy -0.6407 -0.0575 -0.1822 -1.7231
|
||
13 C :fxzz 0.0000 -0.2303 0.7193 -1.7248
|
||
14 C :g500 0.0018 -0.3728 0.2167 0.0759
|
||
15 C :g500 -0.0053 -0.3728 0.2167 0.0759
|
||
16 C :g500 0.0000 -0.4106 0.2556 0.0668
|
||
17 O :px -0.0000 -0.6017 -0.2299 0.0988
|
||
18 O :px 0.0000 -3.0744 -2.1529 0.5934
|
||
19 O :px -0.0000 11.3835 7.0840 -1.8513
|
||
20 O :px -0.0000 -0.6631 -1.1389 0.0425
|
||
21 O :dxz -0.0000 0.0014 -0.0261 0.0013
|
||
22 O :dxz 0.0000 -0.0882 0.1330 0.0258
|
||
23 O :dxz 0.0000 0.1319 -0.3132 -0.1909
|
||
24 O :fxxx -0.0007 -0.0488 -0.0333 0.0086
|
||
25 O :fxyy 0.0021 -0.0488 -0.0333 0.0086
|
||
26 O :fxzz -0.0000 -0.0384 -0.0294 0.0039
|
||
27 O :fxxx 0.0087 -1.2925 -0.8762 0.2307
|
||
28 O :fxyy -0.0261 -1.2925 -0.8762 0.2307
|
||
29 O :fxzz 0.0000 -1.2917 -1.0133 0.3064
|
||
|
||
Molecular orbitals for symmetry species 3 (B2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 C :py -0.4792 -0.4943 -0.6251 -0.2864 -0.2036 -1.1767 0.1754
|
||
2 C :py 0.0079 -0.2865 1.0128 0.1024 -0.0898 -2.9124 0.8563
|
||
3 C :py 0.0792 1.2430 -4.7193 0.3056 -0.5398 12.7860 -0.0537
|
||
4 C :py 0.0730 -1.1294 1.5940 1.4644 -0.7379 -1.0547 0.9224
|
||
5 C :dyz -0.0148 0.0025 0.0258 0.0137 -0.3559 0.0319 0.0437
|
||
6 C :dyz -0.0264 0.0260 -0.1642 0.1455 1.7158 -0.1550 0.0412
|
||
7 C :dyz -0.0252 -0.0594 0.0228 0.7874 -2.3470 0.5335 2.0337
|
||
8 C :fxxy 0.0000 -0.0088 0.0255 0.0006 -0.0043 -0.0670 0.0151
|
||
9 C :fyyy 0.0000 -0.0088 0.0255 0.0006 -0.0043 -0.0670 0.0151
|
||
10 C :fyzz -0.0054 -0.0074 0.0225 0.0141 -0.0107 -0.0588 0.0626
|
||
11 C :fxxy -0.0018 -0.1393 0.4786 -0.0044 -0.0029 -1.3621 0.2067
|
||
12 C :fyyy -0.0018 -0.1393 0.4786 -0.0044 -0.0029 -1.3621 0.2067
|
||
13 C :fyzz -0.0075 -0.1518 0.4668 0.1790 -0.2353 -1.2828 0.8665
|
||
14 C :g500 -0.0002 -0.0017 0.0139 -0.0011 -0.1664 0.0163 0.0300
|
||
15 C :g500 -0.0002 -0.0017 0.0139 -0.0011 -0.1664 0.0163 0.0300
|
||
16 C :g500 -0.0018 -0.0030 0.0112 0.0156 -0.1971 0.0291 0.1049
|
||
17 O :py -0.8015 0.4377 0.1416 0.6133 0.3353 -0.0720 -0.2592
|
||
18 O :py 0.0122 0.1320 0.0755 -1.0014 -0.6811 0.2012 -0.4578
|
||
19 O :py -0.0145 -0.4706 -0.2804 3.6523 2.9202 -0.8478 0.7761
|
||
20 O :py 0.0315 0.5625 0.3699 -3.0676 1.3481 -0.4661 -2.5508
|
||
21 O :dyz 0.0049 0.0011 0.0026 0.0095 -0.0052 0.0133 0.0735
|
||
22 O :dyz 0.0160 0.0097 0.0228 -0.0557 0.0416 -0.0136 -0.1660
|
||
23 O :dyz 0.0255 -0.0423 -0.0095 0.4692 -0.4558 0.2316 2.5871
|
||
24 O :fxxy -0.0002 0.0027 0.0021 -0.0185 -0.0088 0.0023 -0.0150
|
||
25 O :fyyy -0.0002 0.0027 0.0021 -0.0185 -0.0088 0.0023 -0.0150
|
||
26 O :fyzz -0.0018 0.0015 0.0009 -0.0129 -0.0098 -0.0009 -0.0039
|
||
27 O :fxxy 0.0028 0.0573 0.0363 -0.4239 -0.2813 0.0807 -0.2129
|
||
28 O :fyyy 0.0028 0.0573 0.0363 -0.4239 -0.2813 0.0807 -0.2129
|
||
29 O :fyzz -0.0017 0.0646 0.0427 -0.5018 -0.2013 0.0304 -0.4994
|
||
30 O :g500 0.0001 -0.0000 -0.0005 0.0031 -0.0051 0.0035 0.0148
|
||
31 O :g500 0.0001 -0.0000 -0.0005 0.0031 -0.0051 0.0035 0.0148
|
||
32 O :g500 0.0009 -0.0006 -0.0013 0.0089 -0.0088 0.0080 0.0402
|
||
|
||
Orbital 8 9 10 11
|
||
1 C :py -0.0000 0.1582 0.0511 0.9881
|
||
2 C :py -0.0000 0.0078 -0.0394 -2.6239
|
||
3 C :py 0.0000 0.0185 -0.0177 11.8767
|
||
4 C :py -0.0000 0.0435 -0.4920 -1.2356
|
||
5 C :dyz -0.0000 -0.7325 -0.4413 0.1604
|
||
6 C :dyz 0.0000 4.5334 2.5570 -0.9937
|
||
7 C :dyz 0.0000 -1.1985 -0.8373 0.2090
|
||
8 C :fxxy 0.0702 -0.0096 -0.0091 -0.0948
|
||
9 C :fyyy -0.0234 -0.0096 -0.0091 -0.0948
|
||
10 C :fyzz -0.0000 -0.0025 0.0409 -0.1141
|
||
11 C :fxxy -0.6407 -0.0575 0.1822 -1.7231
|
||
12 C :fyyy 0.2136 -0.0575 0.1822 -1.7231
|
||
13 C :fyzz 0.0000 -0.2303 -0.7193 -1.7248
|
||
14 C :g500 -0.0053 -0.3728 -0.2167 0.0759
|
||
15 C :g500 0.0018 -0.3728 -0.2167 0.0759
|
||
16 C :g500 -0.0000 -0.4106 -0.2556 0.0668
|
||
17 O :py -0.0000 -0.6017 0.2299 0.0988
|
||
18 O :py 0.0000 -3.0744 2.1529 0.5934
|
||
19 O :py -0.0000 11.3835 -7.0840 -1.8513
|
||
20 O :py 0.0000 -0.6631 1.1389 0.0425
|
||
21 O :dyz 0.0000 0.0014 0.0261 0.0013
|
||
22 O :dyz -0.0000 -0.0882 -0.1330 0.0258
|
||
23 O :dyz 0.0000 0.1319 0.3132 -0.1909
|
||
24 O :fxxy 0.0021 -0.0488 0.0333 0.0086
|
||
25 O :fyyy -0.0007 -0.0488 0.0333 0.0086
|
||
26 O :fyzz -0.0000 -0.0384 0.0294 0.0039
|
||
27 O :fxxy -0.0261 -1.2925 0.8762 0.2307
|
||
28 O :fyyy 0.0087 -1.2925 0.8762 0.2307
|
||
29 O :fyzz 0.0000 -1.2917 1.0133 0.3064
|
||
|
||
Molecular orbitals for symmetry species 4 (A2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 C :dxy -0.4070 -0.1655 -1.1596 -0.0745 -2.6702 -0.2434 0.2815
|
||
2 C :dxy 2.1077 0.9754 6.9630 0.4651 12.1579 1.5151 -1.6625
|
||
3 C :dxy -1.2986 -0.7004 -1.1253 0.3464 -1.0700 -0.2045 -0.2054
|
||
4 C :fxyz 0.0014 -0.0137 0.0119 -0.1087 -0.0212 -0.1148 -0.0253
|
||
5 C :fxyz -0.0284 0.0784 -0.0561 1.3989 0.0283 0.4529 -0.7275
|
||
6 C :g500 -0.1958 -0.0833 -0.5965 -0.0388 -1.2825 -0.0951 0.1349
|
||
7 C :g500 -0.1958 -0.0833 -0.5965 -0.0388 -1.2825 -0.0951 0.1349
|
||
8 C :g500 -0.1987 -0.1032 -0.6012 0.0163 -1.3060 -0.2148 0.0272
|
||
9 O :dxy -0.0078 0.0761 -0.0164 -0.0101 -0.0095 -0.0035 -0.0194
|
||
10 O :dxy 0.0010 -0.2235 0.0970 0.0442 0.0357 -0.7078 -0.6333
|
||
11 O :dxy -0.0332 1.1217 -0.2067 -1.0678 -0.0331 0.2176 1.2348
|
||
12 O :fxyz 0.0010 -0.0003 -0.0022 -0.0160 0.0050 -0.0514 0.0837
|
||
13 O :fxyz -0.0015 -0.0232 -0.0419 0.1294 -0.0375 0.7468 -1.1688
|
||
14 O :g500 -0.0022 0.0124 -0.0050 0.0049 -0.0052 -0.0219 -0.0308
|
||
15 O :g500 -0.0022 0.0124 -0.0050 0.0049 -0.0052 -0.0219 -0.0308
|
||
16 O :g500 -0.0013 0.0193 -0.0018 -0.0159 -0.0047 -0.0073 -0.0147
|
||
|
||
Orbital 8 9 10
|
||
1 C :dxy -0.0000 -0.2736 -0.3437
|
||
2 C :dxy 0.0000 1.5693 2.2682
|
||
3 C :dxy -0.0000 0.1152 -0.0899
|
||
4 C :fxyz -0.0000 -0.6800 0.9158
|
||
5 C :fxyz 0.0000 1.0447 0.1044
|
||
6 C :g500 -0.2881 -0.2385 -0.2899
|
||
7 C :g500 0.2881 -0.2385 -0.2899
|
||
8 C :g500 -0.0000 0.6134 0.3142
|
||
9 O :dxy -0.0000 -0.0547 -0.1228
|
||
10 O :dxy 0.0000 0.0385 0.1078
|
||
11 O :dxy -0.0000 -0.7298 -0.2790
|
||
12 O :fxyz -0.0000 -0.0125 -0.0765
|
||
13 O :fxyz 0.0000 0.7225 0.7836
|
||
14 O :g500 -0.0077 -0.0266 -0.0722
|
||
15 O :g500 0.0077 -0.0266 -0.0722
|
||
16 O :g500 -0.0000 -0.1199 0.0062
|
||
|
||
Total CPU time used in SIRIUS : 2.66 seconds
|
||
Total wall time used in SIRIUS : 0.97 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 15:19:17 2020
|
||
Host name : nazare034.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
I am freezing!
|
||
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -20.6611
|
||
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.3278
|
||
In total frozen-core per symmetry-class: 2 0 0 0
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 227
|
||
Number of t2 amplitudes : 59043
|
||
Total number of amplitudes in ccsd : 59270
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -113.1575748291582784
|
||
Iter. 1: Coupled cluster CC2 energy : -113.1572593100907369
|
||
Iter. 2: Coupled cluster CC2 energy : -113.1622374861026543
|
||
Iter. 3: Coupled cluster CC2 energy : -113.1635450524401563
|
||
Iter. 4: Coupled cluster CC2 energy : -113.1634107786163099
|
||
Iter. 5: Coupled cluster CC2 energy : -113.1633936331084413
|
||
Iter. 6: Coupled cluster CC2 energy : -113.1633984047214341
|
||
Iter. 7: Coupled cluster CC2 energy : -113.1633986519843944
|
||
Iter. 8: Coupled cluster CC2 energy : -113.1633984895476885
|
||
Iter. 9: Coupled cluster CC2 energy : -113.1633984887904489
|
||
|
||
CC2 energy converged to within 0.10D-07 is -113.163398488790
|
||
Final 2-norm of the CC vector function: 1.16005308D-06
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -112.7850474461
|
||
|
||
Total MP2 energy: -113.1575748292
|
||
|
||
Total CC2 energy: -113.1633984888
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 59270
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.111
|
||
Start vector guessed from diagonal
|
||
... selected element no.112
|
||
Start vector guessed from diagonal
|
||
... selected element no.197
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4469343806 12.1617031480
|
||
2 0.4701873764 12.7944493497
|
||
3 0.5058013588 13.7635551082
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -112.716464108160920
|
||
@@ 1 2 -112.693211112398785
|
||
@@ 1 3 -112.657597129990734
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1617 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6522 %
|
||
|
||
Double Excitation Contribution : 3.3478 %
|
||
|
||
||T1||/||T2|| : 5.3731
|
||
|
||
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 | 166 | | -0.627325 |
|
||
| 2 2 | 2 1 | 167 | | -0.277914 |
|
||
| 3 3 | 1 1 | 197 | | 0.627321 |
|
||
| 3 3 | 2 1 | 198 | | 0.277925 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | 0.050728 |
|
||
| 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.039588 |
|
||
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.050727 |
|
||
| 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.039589 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9746
|
||
|
||
Printed all single excitations greater than 0.196624
|
||
|
||
Printed all double excitations greater than 0.036594
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7944 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7102 %
|
||
|
||
Double Excitation Contribution : 4.2898 %
|
||
|
||
||T1||/||T2|| : 4.7235
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 111 | | 0.941760 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.064190 |
|
||
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.046086 |
|
||
| 2 1 2 1 | 1 1 1 3 | 166 111 | 13806 | 0.047252 |
|
||
| 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.064331 |
|
||
| 3 1 3 1 | 1 1 1 3 | 197 111 | 19417 | 0.047252 |
|
||
| 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.064331 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9518
|
||
|
||
Printed all single excitations greater than 0.195663
|
||
|
||
Printed all double excitations greater than 0.041424
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7636 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5967 %
|
||
|
||
Double Excitation Contribution : 3.4033 %
|
||
|
||
||T1||/||T2|| : 5.3276
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 112 | | 0.944760 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.048648 |
|
||
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | -0.069255 |
|
||
| 1 1 1 1 | 7 2 3 3 | 117 112 | 6898 | -0.040105 |
|
||
| 2 1 2 1 | 2 2 1 3 | 167 112 | 13973 | 0.046324 |
|
||
| 3 1 3 1 | 2 2 1 3 | 198 112 | 19615 | 0.046324 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9516
|
||
|
||
Printed all single excitations greater than 0.196567
|
||
|
||
Printed all double excitations greater than 0.036896
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 118313
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.111
|
||
Start vector guessed from diagonal
|
||
... selected element no.112
|
||
Start vector guessed from diagonal
|
||
... selected element no.197
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3762108722 10.2372185876
|
||
2 0.4078860400 11.0991437475
|
||
3 0.4419166317 12.0251632536
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -112.787187616584589
|
||
@@ 1 2 -112.755512448821406
|
||
@@ 1 3 -112.721481857101978
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2372 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1657 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3759 % / 0.4584 %
|
||
|
||
||T1||/||T2|| : 10.9024
|
||
|
||
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 | 166 | | 0.612604 |
|
||
| 2 2 | 2 1 | 167 | | 0.297070 |
|
||
| 3 3 | 1 1 | 197 | | 0.612579 |
|
||
| 3 3 | 2 1 | 198 | | 0.297061 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.032635 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9634
|
||
|
||
|
||
Printed all single excitations greater than 0.199164
|
||
|
||
|
||
Printed all double excitations greater than 0.018268
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0991 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0578 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2144 % / 0.7278 %
|
||
|
||
||T1||/||T2|| : 10.2536
|
||
|
||
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 | 166 | | -0.623117 |
|
||
| 2 2 | 2 1 | 167 | | -0.290177 |
|
||
| 3 3 | 1 1 | 197 | | 0.623173 |
|
||
| 3 3 | 2 1 | 198 | | 0.290202 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | 0.039009 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9729
|
||
|
||
|
||
Printed all single excitations greater than 0.199056
|
||
|
||
|
||
Printed all double excitations greater than 0.019413
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0252 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9655 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3081 % / 0.7264 %
|
||
|
||
||T1||/||T2|| : 9.7809
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 111 | | 0.907844 |
|
||
| 1 1 | 2 3 | 112 | | 0.348794 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.026755 |
|
||
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.026755 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9733
|
||
|
||
|
||
Printed all single excitations greater than 0.198963
|
||
|
||
|
||
Printed all double excitations greater than 0.020342
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55432
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 63
|
||
Start vector guessed from diagonal
|
||
... selected element no. 64
|
||
Start vector guessed from diagonal
|
||
... selected element no. 94
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3460746302 9.4171697271
|
||
2 0.5270605254 14.3420464589
|
||
3 0.5465533396 14.8724729150
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -112.817323858610791
|
||
@@ 2 2 -112.636337963378551
|
||
@@ 2 3 -112.616845149195314
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4172 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2394 %
|
||
|
||
Double Excitation Contribution : 3.7606 %
|
||
|
||
||T1||/||T2|| : 5.0588
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 63 | | 0.898826 |
|
||
| 2 1 | 2 3 | 64 | | 0.313970 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.038850 |
|
||
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.038823 |
|
||
| 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | 0.040923 |
|
||
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.049101 |
|
||
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.047788 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9570
|
||
|
||
Printed all single excitations greater than 0.196203
|
||
|
||
Printed all double excitations greater than 0.038784
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3420 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5027 %
|
||
|
||
Double Excitation Contribution : 4.4973 %
|
||
|
||
||T1||/||T2|| : 4.6082
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 32 | | -0.372775 |
|
||
| 2 1 | 1 3 | 63 | | -0.360552 |
|
||
| 2 1 | 2 3 | 64 | | 0.792026 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 19 46 2 1 | 50 46 | 7430 | 0.043165 |
|
||
| 2 1 1 1 | 19 46 3 1 | 81 46 | 7461 | 0.042661 |
|
||
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.059095 |
|
||
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.062856 |
|
||
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.044026 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9536
|
||
|
||
Printed all single excitations greater than 0.195451
|
||
|
||
Printed all double excitations greater than 0.042413
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8725 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3779 %
|
||
|
||
Double Excitation Contribution : 5.6221 %
|
||
|
||
||T1||/||T2|| : 4.0972
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 32 | | 0.796111 |
|
||
| 2 1 | 2 2 | 33 | | 0.262755 |
|
||
| 2 1 | 2 3 | 64 | | 0.454101 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.076978 |
|
||
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.050518 |
|
||
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | -0.090587 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9621
|
||
|
||
Printed all single excitations greater than 0.194297
|
||
|
||
Printed all double excitations greater than 0.047422
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 110700
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 63
|
||
Start vector guessed from diagonal
|
||
... selected element no. 64
|
||
Start vector guessed from diagonal
|
||
... selected element no. 94
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2592057000 7.0533458922
|
||
2 0.4887147806 13.2986056641
|
||
3 0.5172325366 14.0746132793
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -112.904192788786574
|
||
@@ 2 2 -112.674683708185398
|
||
@@ 2 3 -112.646165952192149
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0533 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3268 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1754 % / 0.4977 %
|
||
|
||
||T1||/||T2|| : 12.1471
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 63 | | 0.880648 |
|
||
| 2 1 | 2 3 | 64 | | 0.431124 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.018508 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9807
|
||
|
||
|
||
Printed all single excitations greater than 0.199326
|
||
|
||
|
||
Printed all double excitations greater than 0.016409
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2986 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2327 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5217 % / 1.2456 %
|
||
|
||
||T1||/||T2|| : 7.4555
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 32 | | -0.876077 |
|
||
| 2 1 | 2 2 | 33 | | -0.401930 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.033355 |
|
||
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.040267 |
|
||
| 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | -0.035105 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9659
|
||
|
||
|
||
Printed all single excitations greater than 0.198225
|
||
|
||
|
||
Printed all double excitations greater than 0.026588
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0746 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8836 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2883 % / 0.8281 %
|
||
|
||
||T1||/||T2|| : 9.4114
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 63 | | -0.428629 |
|
||
| 2 1 | 2 3 | 64 | | 0.866051 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | 0.026935 |
|
||
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.024088 |
|
||
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | 0.022044 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9672
|
||
|
||
|
||
Printed all single excitations greater than 0.198880
|
||
|
||
|
||
Printed all double excitations greater than 0.021132
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55432
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 63
|
||
Start vector guessed from diagonal
|
||
... selected element no. 64
|
||
Start vector guessed from diagonal
|
||
... selected element no.110
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3460746302 9.4171697271
|
||
2 0.5270605254 14.3420464589
|
||
3 0.5465533396 14.8724729150
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -112.817323858610777
|
||
@@ 3 2 -112.636337963378622
|
||
@@ 3 3 -112.616845149195314
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4172 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2394 %
|
||
|
||
Double Excitation Contribution : 3.7606 %
|
||
|
||
||T1||/||T2|| : 5.0588
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 63 | | 0.898826 |
|
||
| 3 1 | 2 3 | 64 | | 0.313970 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.047788 |
|
||
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.038823 |
|
||
| 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | 0.040923 |
|
||
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.049101 |
|
||
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.038850 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9570
|
||
|
||
Printed all single excitations greater than 0.196203
|
||
|
||
Printed all double excitations greater than 0.038784
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3420 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5027 %
|
||
|
||
Double Excitation Contribution : 4.4973 %
|
||
|
||
||T1||/||T2|| : 4.6082
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 32 | | -0.372775 |
|
||
| 3 1 | 1 3 | 63 | | -0.360552 |
|
||
| 3 1 | 2 3 | 64 | | 0.792026 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 19 46 2 1 | 50 46 | 7430 | 0.042661 |
|
||
| 3 1 1 1 | 19 46 3 1 | 81 46 | 7461 | 0.043165 |
|
||
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.059095 |
|
||
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.062856 |
|
||
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.044026 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9536
|
||
|
||
Printed all single excitations greater than 0.195451
|
||
|
||
Printed all double excitations greater than 0.042413
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8725 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3779 %
|
||
|
||
Double Excitation Contribution : 5.6221 %
|
||
|
||
||T1||/||T2|| : 4.0972
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 32 | | 0.796111 |
|
||
| 3 1 | 2 2 | 33 | | 0.262755 |
|
||
| 3 1 | 2 3 | 64 | | 0.454101 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.090587 |
|
||
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.050518 |
|
||
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | -0.076978 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9621
|
||
|
||
Printed all single excitations greater than 0.194297
|
||
|
||
Printed all double excitations greater than 0.047422
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 110700
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 63
|
||
Start vector guessed from diagonal
|
||
... selected element no. 64
|
||
Start vector guessed from diagonal
|
||
... selected element no.110
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2592057000 7.0533458922
|
||
2 0.4887147806 13.2986056641
|
||
3 0.5172325366 14.0746132793
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -112.904192788786560
|
||
@@ 3 2 -112.674683708185384
|
||
@@ 3 3 -112.646165952192234
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0533 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3268 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1754 % / 0.4977 %
|
||
|
||
||T1||/||T2|| : 12.1471
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 63 | | 0.880648 |
|
||
| 3 1 | 2 3 | 64 | | 0.431124 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.018508 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9807
|
||
|
||
|
||
Printed all single excitations greater than 0.199326
|
||
|
||
|
||
Printed all double excitations greater than 0.016409
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2986 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2327 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5217 % / 1.2456 %
|
||
|
||
||T1||/||T2|| : 7.4555
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 32 | | -0.876077 |
|
||
| 3 1 | 2 2 | 33 | | -0.401930 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.035105 |
|
||
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.040267 |
|
||
| 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.033355 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9659
|
||
|
||
|
||
Printed all single excitations greater than 0.198225
|
||
|
||
|
||
Printed all double excitations greater than 0.026588
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0746 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8836 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2883 % / 0.8281 %
|
||
|
||
||T1||/||T2|| : 9.4114
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 63 | | -0.428629 |
|
||
| 3 1 | 2 3 | 64 | | 0.866051 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.026935 |
|
||
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.024088 |
|
||
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | 0.022044 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9672
|
||
|
||
|
||
Printed all single excitations greater than 0.198880
|
||
|
||
|
||
Printed all double excitations greater than 0.021132
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 51976
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 49
|
||
Start vector guessed from diagonal
|
||
... selected element no. 80
|
||
Start vector guessed from diagonal
|
||
... selected element no. 50
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4358120892 11.8590502030
|
||
2 0.4469344986 12.1617063590
|
||
3 0.6651981861 18.1009634190
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -112.727586399574989
|
||
@@ 4 2 -112.716463990157237
|
||
@@ 4 3 -112.498200302643099
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8591 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5537 %
|
||
|
||
Double Excitation Contribution : 3.4463 %
|
||
|
||
||T1||/||T2|| : 5.2931
|
||
|
||
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 | 80 | | 0.622919 |
|
||
| 2 3 | 2 1 | 81 | | 0.281373 |
|
||
| 3 2 | 1 1 | 49 | | -0.622904 |
|
||
| 3 2 | 2 1 | 50 | | -0.281366 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.044964 |
|
||
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.044963 |
|
||
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.044964 |
|
||
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.044963 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9708
|
||
|
||
Printed all single excitations greater than 0.196523
|
||
|
||
Printed all double excitations greater than 0.037128
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1617 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9939 %
|
||
|
||
Double Excitation Contribution : 4.0061 %
|
||
|
||
||T1||/||T2|| : 4.8951
|
||
|
||
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 | 80 | | 0.625181 |
|
||
| 2 3 | 2 1 | 81 | | 0.276976 |
|
||
| 3 2 | 1 1 | 49 | | 0.625180 |
|
||
| 3 2 | 2 1 | 50 | | 0.276975 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.053301 |
|
||
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.047807 |
|
||
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.047807 |
|
||
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.053301 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
Printed all single excitations greater than 0.195953
|
||
|
||
Printed all double excitations greater than 0.040031
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1010 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0455 %
|
||
|
||
Double Excitation Contribution : 4.9545 %
|
||
|
||
||T1||/||T2|| : 4.3799
|
||
|
||
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 | 80 | | -0.274636 |
|
||
| 2 3 | 2 1 | 81 | | 0.624206 |
|
||
| 3 2 | 1 1 | 49 | | -0.274666 |
|
||
| 3 2 | 2 1 | 50 | | 0.624274 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | -0.060632 |
|
||
| 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | -0.055942 |
|
||
| 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | -0.055938 |
|
||
| 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | -0.060627 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9715
|
||
|
||
Printed all single excitations greater than 0.194983
|
||
|
||
Printed all double excitations greater than 0.044517
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 103842
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 49
|
||
Start vector guessed from diagonal
|
||
... selected element no. 80
|
||
Start vector guessed from diagonal
|
||
... selected element no. 50
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4078880094 11.0991973383
|
||
2 0.4350913148 11.8394369324
|
||
3 0.6622200824 18.0199250949
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -112.755510479394047
|
||
@@ 4 2 -112.728307174029212
|
||
@@ 4 3 -112.501178406348885
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0992 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0579 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2144 % / 0.7277 %
|
||
|
||
||T1||/||T2|| : 10.2539
|
||
|
||
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 | 80 | | 0.623141 |
|
||
| 2 3 | 2 1 | 81 | | 0.290191 |
|
||
| 3 2 | 1 1 | 49 | | 0.623148 |
|
||
| 3 2 | 2 1 | 50 | | 0.290193 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.020862 |
|
||
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.020863 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9726
|
||
|
||
|
||
Printed all single excitations greater than 0.199056
|
||
|
||
|
||
Printed all double excitations greater than 0.019413
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8394 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8228 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2481 % / 0.9291 %
|
||
|
||
||T1||/||T2|| : 9.1622
|
||
|
||
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 | 80 | | -0.630651 |
|
||
| 2 3 | 2 1 | 81 | | -0.283321 |
|
||
| 3 2 | 1 1 | 49 | | 0.630653 |
|
||
| 3 2 | 2 1 | 50 | | 0.283320 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.025506 |
|
||
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.025508 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
|
||
Printed all single excitations greater than 0.198819
|
||
|
||
|
||
Printed all double excitations greater than 0.021700
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.0199 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4162 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4258 % / 1.1580 %
|
||
|
||
||T1||/||T2|| : 7.8828
|
||
|
||
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 | 80 | | -0.286907 |
|
||
| 2 3 | 2 1 | 81 | | 0.631336 |
|
||
| 3 2 | 1 1 | 49 | | -0.286922 |
|
||
| 3 2 | 2 1 | 50 | | 0.631369 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | 0.029660 |
|
||
| 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | 0.027270 |
|
||
| 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | 0.027266 |
|
||
| 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | 0.029656 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9824
|
||
|
||
|
||
Printed all single excitations greater than 0.198410
|
||
|
||
|
||
Printed all double excitations greater than 0.025170
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 227
|
||
Number of t2 amplitudes : 59043
|
||
Total number of amplitudes in ccsd : 59270
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -113.1633984887904489
|
||
Iter. 1: Coupled cluster CCSD energy : -113.1504949723361051
|
||
Iter. 2: Coupled cluster CCSD energy : -113.1580253760886450
|
||
Iter. 3: Coupled cluster CCSD energy : -113.1595183440492463
|
||
Iter. 4: Coupled cluster CCSD energy : -113.1595217979758559
|
||
Iter. 5: Coupled cluster CCSD energy : -113.1595492263707712
|
||
Iter. 6: Coupled cluster CCSD energy : -113.1595374440939992
|
||
Iter. 7: Coupled cluster CCSD energy : -113.1595350682590606
|
||
Iter. 8: Coupled cluster CCSD energy : -113.1595345498547687
|
||
Iter. 9: Coupled cluster CCSD energy : -113.1595342773339183
|
||
Iter. 10: Coupled cluster CCSD energy : -113.1595342481629700
|
||
Iter. 11: Coupled cluster CCSD energy : -113.1595342165167608
|
||
Iter. 12: Coupled cluster CCSD energy : -113.1595342139659266
|
||
|
||
CCSD energy converged to within 0.10D-07 is -113.159534213966
|
||
Final 2-norm of the CC vector function: 9.46017500D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -112.7850474461
|
||
|
||
Total RSTAR energy: -113.1633984888
|
||
|
||
Total CCSD energy: -113.1595342140
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 59270
|
||
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 0.4317372008 11.7481668494
|
||
2 0.4703253564 12.7982039756
|
||
3 0.5042744887 13.7220068597
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -112.727797013138755
|
||
@@ 1 2 -112.689208857606843
|
||
@@ 1 3 -112.655259725250176
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7482 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3490 %
|
||
|
||
Double Excitation Contribution : 5.6510 %
|
||
|
||
||T1||/||T2|| : 4.0861
|
||
|
||
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 | 166 | | -0.614693 |
|
||
| 2 2 | 2 1 | 167 | | -0.283761 |
|
||
| 3 3 | 1 1 | 197 | | 0.614693 |
|
||
| 3 3 | 2 1 | 198 | | 0.283761 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | 0.062368 |
|
||
| 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.060087 |
|
||
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.062368 |
|
||
| 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.060087 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9653
|
||
|
||
Printed all single excitations greater than 0.194267
|
||
|
||
Printed all double excitations greater than 0.047544
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7982 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8081 %
|
||
|
||
Double Excitation Contribution : 6.1919 %
|
||
|
||
||T1||/||T2|| : 3.8923
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 111 | | 0.933000 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.066098 |
|
||
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.055280 |
|
||
| 2 1 2 1 | 1 1 1 3 | 166 111 | 13806 | 0.058581 |
|
||
| 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.077866 |
|
||
| 3 1 3 1 | 1 1 1 3 | 197 111 | 19417 | 0.058581 |
|
||
| 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.077866 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9471
|
||
|
||
Printed all single excitations greater than 0.193709
|
||
|
||
Printed all double excitations greater than 0.049767
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7220 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7263 %
|
||
|
||
Double Excitation Contribution : 5.2737 %
|
||
|
||
||T1||/||T2|| : 4.2382
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 112 | | 0.937221 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.059233 |
|
||
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | -0.080614 |
|
||
| 1 1 1 1 | 7 2 3 3 | 117 112 | 6898 | -0.062688 |
|
||
| 2 1 2 1 | 2 2 1 3 | 167 112 | 13973 | 0.054258 |
|
||
| 3 1 3 1 | 2 2 1 3 | 198 112 | 19615 | 0.054258 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9477
|
||
|
||
Printed all single excitations greater than 0.194655
|
||
|
||
Printed all double excitations greater than 0.045929
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 118313
|
||
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 0.3645841839 9.9208403044
|
||
2 0.3978828443 10.8269429477
|
||
3 0.4426353502 12.0447205793
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -112.794950030088756
|
||
@@ 1 2 -112.761651369633285
|
||
@@ 1 3 -112.716898863760960
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9208 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0316 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3856 % / 0.5828 %
|
||
|
||
||T1||/||T2|| : 10.1126
|
||
|
||
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 | 166 | | 0.610570 |
|
||
| 2 2 | 2 1 | 167 | | 0.297915 |
|
||
| 3 3 | 1 1 | 197 | | 0.610570 |
|
||
| 3 3 | 2 1 | 198 | | 0.297915 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.032504 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9613
|
||
|
||
|
||
Printed all single excitations greater than 0.199029
|
||
|
||
|
||
Printed all double excitations greater than 0.019681
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8269 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8706 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1705 % / 0.9588 %
|
||
|
||
||T1||/||T2|| : 9.3566
|
||
|
||
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 | 166 | | -0.620041 |
|
||
| 2 2 | 2 1 | 167 | | -0.292968 |
|
||
| 3 3 | 1 1 | 197 | | 0.620041 |
|
||
| 3 3 | 2 1 | 198 | | 0.292968 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | 0.042773 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9708
|
||
|
||
|
||
Printed all single excitations greater than 0.198867
|
||
|
||
|
||
Printed all double excitations greater than 0.021254
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0447 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6387 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2631 % / 1.0982 %
|
||
|
||
||T1||/||T2|| : 8.5122
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 111 | | 0.908914 |
|
||
| 1 1 | 2 3 | 112 | | 0.341782 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 1 3 | 166 111 | (-) 13806 | 0.025357 |
|
||
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.033774 |
|
||
| 3 1 3 1 | 1 1 1 3 | 197 111 | (-) 19417 | 0.025357 |
|
||
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.033774 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9729
|
||
|
||
|
||
Printed all single excitations greater than 0.198634
|
||
|
||
|
||
Printed all double excitations greater than 0.023335
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55432
|
||
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 0.3435980786 9.3497793303
|
||
2 0.5261259035 14.3166141040
|
||
3 0.5483428851 14.9211689253
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -112.815936135377711
|
||
@@ 2 2 -112.633408310428351
|
||
@@ 2 3 -112.611191328863626
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3498 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5983 %
|
||
|
||
Double Excitation Contribution : 5.4017 %
|
||
|
||
||T1||/||T2|| : 4.1848
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 63 | | 0.893135 |
|
||
| 2 1 | 2 3 | 64 | | 0.313935 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | 0.052034 |
|
||
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.077542 |
|
||
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.051056 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9527
|
||
|
||
Printed all single excitations greater than 0.194523
|
||
|
||
Printed all double excitations greater than 0.046483
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3166 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2279 %
|
||
|
||
Double Excitation Contribution : 6.7721 %
|
||
|
||
||T1||/||T2|| : 3.7103
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 32 | | -0.399682 |
|
||
| 2 1 | 1 3 | 63 | | -0.332344 |
|
||
| 2 1 | 2 3 | 64 | | 0.777514 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.060566 |
|
||
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.083055 |
|
||
| 2 1 1 1 | 25 32 3 2 | 87 87 | 14191 | 0.053666 |
|
||
| 2 1 1 1 | 4 33 1 2 | 4 88 | 14272 | -0.054702 |
|
||
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.087281 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9480
|
||
|
||
Printed all single excitations greater than 0.193109
|
||
|
||
Printed all double excitations greater than 0.052047
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9212 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.3116 %
|
||
|
||
Double Excitation Contribution : 7.6884 %
|
||
|
||
||T1||/||T2|| : 3.4651
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 32 | | 0.764462 |
|
||
| 2 1 | 2 2 | 33 | | 0.276118 |
|
||
| 2 1 | 2 3 | 64 | | 0.465960 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.061741 |
|
||
| 2 1 1 1 | 4 34 2 2 | 35 89 | 14467 | 0.061620 |
|
||
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.091975 |
|
||
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | -0.083584 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9491
|
||
|
||
Printed all single excitations greater than 0.192158
|
||
|
||
Printed all double excitations greater than 0.055456
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 110700
|
||
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 0.2575143180 7.0073210466
|
||
2 0.4909258555 13.3587720719
|
||
3 0.5156358853 14.0311661869
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -112.902019895967129
|
||
@@ 2 2 -112.668608358491255
|
||
@@ 2 3 -112.643898328680478
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0073 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0785 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1552 % / 0.7663 %
|
||
|
||
||T1||/||T2|| : 10.3691
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 63 | | 0.877654 |
|
||
| 2 1 | 2 3 | 64 | | 0.433762 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.020477 |
|
||
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.026172 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
|
||
Printed all single excitations greater than 0.199076
|
||
|
||
|
||
Printed all double excitations greater than 0.019199
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3588 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1912 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3547 % / 1.4542 %
|
||
|
||
||T1||/||T2|| : 7.3678
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 32 | | -0.871130 |
|
||
| 2 1 | 2 2 | 33 | | -0.409607 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.036677 |
|
||
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.027113 |
|
||
| 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | -0.031882 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9642
|
||
|
||
|
||
Printed all single excitations greater than 0.198183
|
||
|
||
|
||
Printed all double excitations greater than 0.026899
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0312 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4292 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2337 % / 1.3371 %
|
||
|
||
||T1||/||T2|| : 7.9159
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 63 | | -0.430831 |
|
||
| 2 1 | 2 3 | 64 | | 0.868475 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.026652 |
|
||
| 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | 0.046864 |
|
||
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.029316 |
|
||
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | 0.028426 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9718
|
||
|
||
|
||
Printed all single excitations greater than 0.198423
|
||
|
||
|
||
Printed all double excitations greater than 0.025066
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55432
|
||
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 0.3435980786 9.3497793303
|
||
2 0.5261259035 14.3166141040
|
||
3 0.5483428851 14.9211689253
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -112.815936135377726
|
||
@@ 3 2 -112.633408310428109
|
||
@@ 3 3 -112.611191328863555
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3498 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5983 %
|
||
|
||
Double Excitation Contribution : 5.4017 %
|
||
|
||
||T1||/||T2|| : 4.1848
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 63 | | 0.893135 |
|
||
| 3 1 | 2 3 | 64 | | 0.313935 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.051056 |
|
||
| 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | 0.052034 |
|
||
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.077542 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9527
|
||
|
||
Printed all single excitations greater than 0.194523
|
||
|
||
Printed all double excitations greater than 0.046483
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3166 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2279 %
|
||
|
||
Double Excitation Contribution : 6.7721 %
|
||
|
||
||T1||/||T2|| : 3.7103
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 32 | | -0.399682 |
|
||
| 3 1 | 1 3 | 63 | | -0.332344 |
|
||
| 3 1 | 2 3 | 64 | | 0.777514 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.060566 |
|
||
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.083055 |
|
||
| 3 1 1 1 | 25 32 3 2 | 87 87 | 14191 | 0.053666 |
|
||
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.087281 |
|
||
| 1 1 3 1 | 28 32 1 2 | 137 87 | 14241 | -0.054702 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9480
|
||
|
||
Printed all single excitations greater than 0.193109
|
||
|
||
Printed all double excitations greater than 0.052047
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9212 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.3116 %
|
||
|
||
Double Excitation Contribution : 7.6884 %
|
||
|
||
||T1||/||T2|| : 3.4651
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 32 | | 0.764462 |
|
||
| 3 1 | 2 2 | 33 | | 0.276118 |
|
||
| 3 1 | 2 3 | 64 | | 0.465960 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.083584 |
|
||
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.091975 |
|
||
| 3 1 1 1 | 4 34 3 2 | 66 89 | 14498 | 0.061620 |
|
||
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | -0.061741 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9491
|
||
|
||
Printed all single excitations greater than 0.192158
|
||
|
||
Printed all double excitations greater than 0.055456
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 110700
|
||
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 0.2575143180 7.0073210466
|
||
2 0.4909258555 13.3587720719
|
||
3 0.5156358853 14.0311661870
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -112.902019895967143
|
||
@@ 3 2 -112.668608358491269
|
||
@@ 3 3 -112.643898328680194
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0073 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0785 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1552 % / 0.7663 %
|
||
|
||
||T1||/||T2|| : 10.3691
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 63 | | 0.877654 |
|
||
| 3 1 | 2 3 | 64 | | 0.433762 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.020477 |
|
||
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.026172 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
|
||
Printed all single excitations greater than 0.199076
|
||
|
||
|
||
Printed all double excitations greater than 0.019199
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3588 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1912 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3547 % / 1.4542 %
|
||
|
||
||T1||/||T2|| : 7.3678
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 32 | | -0.871130 |
|
||
| 3 1 | 2 2 | 33 | | -0.409607 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.031882 |
|
||
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.036677 |
|
||
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | 0.027113 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9642
|
||
|
||
|
||
Printed all single excitations greater than 0.198183
|
||
|
||
|
||
Printed all double excitations greater than 0.026899
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0312 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4292 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2337 % / 1.3371 %
|
||
|
||
||T1||/||T2|| : 7.9159
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 63 | | -0.430831 |
|
||
| 3 1 | 2 3 | 64 | | 0.868475 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.046864 |
|
||
| 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | 0.026652 |
|
||
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.029316 |
|
||
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | 0.028426 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9718
|
||
|
||
|
||
Printed all single excitations greater than 0.198423
|
||
|
||
|
||
Printed all double excitations greater than 0.025066
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 51976
|
||
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 0.4266131892 11.6087353999
|
||
2 0.4317375434 11.7481761710
|
||
3 0.6617716770 18.0077233625
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -112.732921024782812
|
||
@@ 4 2 -112.727796670578670
|
||
@@ 4 3 -112.497762536953530
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6087 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4064 %
|
||
|
||
Double Excitation Contribution : 4.5936 %
|
||
|
||
||T1||/||T2|| : 4.5574
|
||
|
||
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 | 80 | | 0.615774 |
|
||
| 2 3 | 2 1 | 81 | | 0.285253 |
|
||
| 3 2 | 1 1 | 49 | | -0.615774 |
|
||
| 3 2 | 2 1 | 50 | | -0.285253 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.051867 |
|
||
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.051867 |
|
||
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.051867 |
|
||
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.051867 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9653
|
||
|
||
Printed all single excitations greater than 0.195352
|
||
|
||
Printed all double excitations greater than 0.042865
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7482 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.1380 %
|
||
|
||
Double Excitation Contribution : 6.8620 %
|
||
|
||
||T1||/||T2|| : 3.6841
|
||
|
||
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 | 80 | | 0.610721 |
|
||
| 2 3 | 2 1 | 81 | | 0.281967 |
|
||
| 3 2 | 1 1 | 49 | | 0.610721 |
|
||
| 3 2 | 2 1 | 50 | | 0.281967 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.081701 |
|
||
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.066419 |
|
||
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.057516 |
|
||
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.057516 |
|
||
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.066419 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9629
|
||
|
||
Printed all single excitations greater than 0.193016
|
||
|
||
Printed all double excitations greater than 0.052391
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.0077 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8119 %
|
||
|
||
Double Excitation Contribution : 6.1881 %
|
||
|
||
||T1||/||T2|| : 3.8936
|
||
|
||
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 | 80 | | -0.284182 |
|
||
| 2 3 | 2 1 | 81 | | 0.613588 |
|
||
| 3 2 | 1 1 | 49 | | -0.284185 |
|
||
| 3 2 | 2 1 | 50 | | 0.613593 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | 0.059329 |
|
||
| 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | -0.061378 |
|
||
| 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | -0.061378 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9621
|
||
|
||
Printed all single excitations greater than 0.193713
|
||
|
||
Printed all double excitations greater than 0.049752
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 103842
|
||
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 0.3978812884 10.8269006078
|
||
2 0.4203482642 11.4382581198
|
||
3 0.6586248667 17.9220942985
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -112.761652925596607
|
||
@@ 4 2 -112.739185949740062
|
||
@@ 4 3 -112.500909347249078
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8269 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8706 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1705 % / 0.9590 %
|
||
|
||
||T1||/||T2|| : 9.3563
|
||
|
||
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 | 80 | | 0.620032 |
|
||
| 2 3 | 2 1 | 81 | | 0.292988 |
|
||
| 3 2 | 1 1 | 49 | | 0.620032 |
|
||
| 3 2 | 2 1 | 50 | | 0.292988 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.024676 |
|
||
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.024676 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9705
|
||
|
||
|
||
Printed all single excitations greater than 0.198867
|
||
|
||
|
||
Printed all double excitations greater than 0.021255
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4383 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1900 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1911 % / 1.6189 %
|
||
|
||
||T1||/||T2|| : 7.3653
|
||
|
||
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 | 80 | | -0.624830 |
|
||
| 2 3 | 2 1 | 81 | | -0.288195 |
|
||
| 3 2 | 1 1 | 49 | | 0.624830 |
|
||
| 3 2 | 2 1 | 50 | | 0.288195 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.041932 |
|
||
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.032029 |
|
||
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.032029 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
|
||
Printed all single excitations greater than 0.198182
|
||
|
||
|
||
Printed all double excitations greater than 0.026907
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9221 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1815 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2951 % / 1.5234 %
|
||
|
||
||T1||/||T2|| : 7.3478
|
||
|
||
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 | 80 | | -0.290558 |
|
||
| 2 3 | 2 1 | 81 | | 0.627940 |
|
||
| 3 2 | 1 1 | 49 | | -0.290568 |
|
||
| 3 2 | 2 1 | 50 | | 0.627962 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.028249 |
|
||
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.028249 |
|
||
| 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | 0.030845 |
|
||
| 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | 0.030844 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
|
||
Printed all single excitations greater than 0.198173
|
||
|
||
|
||
Printed all double excitations greater than 0.026970
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 227
|
||
Number of t2 amplitudes : 59043
|
||
Total number of amplitudes in ccsd : 59270
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -113.1595342139659266
|
||
Iter. 1: Coupled cluster CC3 energy : -113.1777069648491789
|
||
Iter. 2: Coupled cluster CC3 energy : -113.1767905375562862
|
||
Iter. 3: Coupled cluster CC3 energy : -113.1772716164805104
|
||
Iter. 4: Coupled cluster CC3 energy : -113.1774179917646705
|
||
Iter. 5: Coupled cluster CC3 energy : -113.1774029946326010
|
||
Iter. 6: Coupled cluster CC3 energy : -113.1774062917177730
|
||
Iter. 7: Coupled cluster CC3 energy : -113.1774068651232881
|
||
Iter. 8: Coupled cluster CC3 energy : -113.1774068611502031
|
||
|
||
CC3 energy converged to within 0.10D-07 is -113.177406861150
|
||
Final 2-norm of the CC vector function: 3.71619134D-06
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -112.7850474461
|
||
|
||
Total RSTAR energy: -113.1595342140
|
||
|
||
Total CC3 energy: -113.1774068612
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 59270
|
||
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= 0.504274
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4299606994 11.6998257863
|
||
2 0.4621413707 12.5755063976
|
||
3 0.4977190641 13.5436246819
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -112.747446161760166
|
||
@@ 1 2 -112.715265490444011
|
||
@@ 1 3 -112.679687797049183
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6998 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0029 %
|
||
|
||
Double Excitation Contribution : 6.9971 %
|
||
|
||
||T1||/||T2|| : 3.6458
|
||
|
||
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 | 166 | | -0.611531 |
|
||
| 2 2 | 2 1 | 167 | | -0.278298 |
|
||
| 3 3 | 1 1 | 197 | | 0.611531 |
|
||
| 3 3 | 2 1 | 198 | | 0.278298 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | 0.070952 |
|
||
| 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.067460 |
|
||
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.070952 |
|
||
| 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.067460 |
|
||
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.056520 |
|
||
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.056520 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9635
|
||
|
||
Printed all single excitations greater than 0.192876
|
||
|
||
Printed all double excitations greater than 0.052904
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5755 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.1643 %
|
||
|
||
Double Excitation Contribution : 7.8357 %
|
||
|
||
||T1||/||T2|| : 3.4296
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 111 | | 0.929096 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.077567 |
|
||
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.058724 |
|
||
| 2 1 2 1 | 1 1 1 3 | 166 111 | 13806 | 0.067451 |
|
||
| 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.090734 |
|
||
| 3 1 3 1 | 1 1 1 3 | 197 111 | 19417 | 0.067451 |
|
||
| 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.090734 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9478
|
||
|
||
Printed all single excitations greater than 0.192004
|
||
|
||
Printed all double excitations greater than 0.055985
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5436 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.4789 %
|
||
|
||
Double Excitation Contribution : 6.5211 %
|
||
|
||
||T1||/||T2|| : 3.7861
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 112 | | 0.935963 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.065900 |
|
||
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | -0.086857 |
|
||
| 1 1 1 1 | 7 2 3 3 | 117 112 | 6898 | -0.064157 |
|
||
| 2 1 2 1 | 2 2 1 3 | 167 112 | 13973 | 0.063976 |
|
||
| 3 1 3 1 | 2 2 1 3 | 198 112 | 19615 | 0.063976 |
|
||
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | 0.054141 |
|
||
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.054141 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9519
|
||
|
||
Printed all single excitations greater than 0.193369
|
||
|
||
Printed all double excitations greater than 0.051073
|
||
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= 0.497719
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.429976 11.700253
|
||
2 0.462165 12.576155
|
||
3 0.497736 13.544083
|
||
|
||
Converged root to diff. -0.000017 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -112.679670948527885
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7003 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0055 %
|
||
|
||
Double Excitation Contribution : 6.9945 %
|
||
|
||
||T1||/||T2|| : 3.6465
|
||
|
||
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 | 166 | | -0.611539 |
|
||
| 2 2 | 2 1 | 167 | | -0.278308 |
|
||
| 3 3 | 1 1 | 197 | | 0.611539 |
|
||
| 3 3 | 2 1 | 198 | | 0.278308 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | 0.070935 |
|
||
| 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.067446 |
|
||
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.070935 |
|
||
| 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.067446 |
|
||
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.056511 |
|
||
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.056511 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9635
|
||
|
||
Printed all single excitations greater than 0.192879
|
||
|
||
Printed all double excitations greater than 0.052894
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5762 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.1642 %
|
||
|
||
Double Excitation Contribution : 7.8358 %
|
||
|
||
||T1||/||T2|| : 3.4296
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 111 | | 0.929097 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.077567 |
|
||
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.058729 |
|
||
| 2 1 2 1 | 1 1 1 3 | 166 111 | 13806 | 0.067450 |
|
||
| 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.090734 |
|
||
| 3 1 3 1 | 1 1 1 3 | 197 111 | 19417 | 0.067450 |
|
||
| 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.090734 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9478
|
||
|
||
Printed all single excitations greater than 0.192004
|
||
|
||
Printed all double excitations greater than 0.055985
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5441 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.4789 %
|
||
|
||
Double Excitation Contribution : 6.5211 %
|
||
|
||
||T1||/||T2|| : 3.7861
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 112 | | 0.935965 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.065899 |
|
||
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | -0.086857 |
|
||
| 1 1 1 1 | 7 2 3 3 | 117 112 | 6898 | -0.064157 |
|
||
| 2 1 2 1 | 2 2 1 3 | 167 112 | 13973 | 0.063977 |
|
||
| 3 1 3 1 | 2 2 1 3 | 198 112 | 19615 | 0.063977 |
|
||
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | 0.054141 |
|
||
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.054141 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9519
|
||
|
||
Printed all single excitations greater than 0.193369
|
||
|
||
Printed all double excitations greater than 0.051073
|
||
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= 0.462165
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.430057 11.702455
|
||
2 0.462340 12.580908
|
||
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= 0.462340
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.430057 11.702448
|
||
2 0.462339 12.580891
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -112.715067593281347
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7024 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0274 %
|
||
|
||
Double Excitation Contribution : 6.9726 %
|
||
|
||
||T1||/||T2|| : 3.6526
|
||
|
||
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 | 166 | | -0.611597 |
|
||
| 2 2 | 2 1 | 167 | | -0.278390 |
|
||
| 3 3 | 1 1 | 197 | | 0.611597 |
|
||
| 3 3 | 2 1 | 198 | | 0.278390 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | 0.070782 |
|
||
| 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.067313 |
|
||
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.070782 |
|
||
| 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.067313 |
|
||
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.056376 |
|
||
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.056376 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9636
|
||
|
||
Printed all single excitations greater than 0.192901
|
||
|
||
Printed all double excitations greater than 0.052812
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5809 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.1928 %
|
||
|
||
Double Excitation Contribution : 7.8072 %
|
||
|
||
||T1||/||T2|| : 3.4364
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 111 | | 0.929179 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.077328 |
|
||
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.058641 |
|
||
| 2 1 2 1 | 1 1 1 3 | 166 111 | 13806 | 0.067321 |
|
||
| 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.090522 |
|
||
| 3 1 3 1 | 1 1 1 3 | 197 111 | 19417 | 0.067321 |
|
||
| 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.090522 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9478
|
||
|
||
Printed all single excitations greater than 0.192034
|
||
|
||
Printed all double excitations greater than 0.055883
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.430057
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.430130 11.704441
|
||
|
||
Converged root to diff. -0.000073 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -112.747276544137605
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7044 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0463 %
|
||
|
||
Double Excitation Contribution : 6.9537 %
|
||
|
||
||T1||/||T2|| : 3.6580
|
||
|
||
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 | 166 | | -0.611651 |
|
||
| 2 2 | 2 1 | 167 | | -0.278453 |
|
||
| 3 3 | 1 1 | 197 | | 0.611651 |
|
||
| 3 3 | 2 1 | 198 | | 0.278453 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | 0.070655 |
|
||
| 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.067209 |
|
||
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.070655 |
|
||
| 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.067209 |
|
||
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.056244 |
|
||
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.056244 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9637
|
||
|
||
Printed all single excitations greater than 0.192921
|
||
|
||
Printed all double excitations greater than 0.052740
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 118313
|
||
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= 0.442635
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3670388774 9.9876359126
|
||
2 0.3989561936 10.8561502673
|
||
3 0.4351728123 11.8416545942
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -112.810367983763001
|
||
@@ 1 2 -112.778450667537598
|
||
@@ 1 3 -112.742234048813771
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9876 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8114 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5089 % / 0.6797 %
|
||
|
||
||T1||/||T2|| : 9.1178
|
||
|
||
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 | 166 | | 0.611443 |
|
||
| 2 2 | 2 1 | 167 | | 0.294400 |
|
||
| 3 3 | 1 1 | 197 | | 0.611443 |
|
||
| 3 3 | 2 1 | 198 | | 0.294400 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.039688 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9605
|
||
|
||
|
||
Printed all single excitations greater than 0.198808
|
||
|
||
|
||
Printed all double excitations greater than 0.021804
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8562 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6018 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1991 % / 1.1991 %
|
||
|
||
||T1||/||T2|| : 8.3976
|
||
|
||
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 | 166 | | -0.620651 |
|
||
| 2 2 | 2 1 | 167 | | -0.289208 |
|
||
| 3 3 | 1 1 | 197 | | 0.620651 |
|
||
| 3 3 | 2 1 | 198 | | 0.289208 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | 0.051355 |
|
||
| 3 2 3 2 | 2 1 1 1 | 198 166 | (-) 19669 | 0.024134 |
|
||
| 3 2 3 2 | 1 2 1 1 | 197 167 | (-) 19473 | 0.024134 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9703
|
||
|
||
|
||
Printed all single excitations greater than 0.198597
|
||
|
||
|
||
Printed all double excitations greater than 0.023649
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8417 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2699 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3324 % / 1.3977 %
|
||
|
||
||T1||/||T2|| : 7.5366
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 111 | | 0.913676 |
|
||
| 1 1 | 2 3 | 112 | | 0.324190 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 1 3 | 166 111 | (-) 13806 | 0.029133 |
|
||
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.039282 |
|
||
| 3 1 3 1 | 1 1 1 3 | 197 111 | (-) 19417 | 0.029133 |
|
||
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.039282 |
|
||
| 1 2 2 1 | 1 1 1 3 | 94 63 | (-) 30312 | -0.026384 |
|
||
| 1 3 3 1 | 1 1 1 3 | 110 63 | (-) 45466 | -0.026384 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
|
||
Printed all single excitations greater than 0.198262
|
||
|
||
|
||
Printed all double excitations greater than 0.026307
|
||
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= 0.435173
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.367030 9.987406
|
||
2 0.398950 10.855994
|
||
3 0.435191 11.842152
|
||
|
||
Converged root to diff. -0.000018 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -112.742215759469204
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9874 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8114 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5089 % / 0.6797 %
|
||
|
||
||T1||/||T2|| : 9.1178
|
||
|
||
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 | 166 | | 0.611444 |
|
||
| 2 2 | 2 1 | 167 | | 0.294400 |
|
||
| 3 3 | 1 1 | 197 | | 0.611444 |
|
||
| 3 3 | 2 1 | 198 | | 0.294400 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.039688 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9605
|
||
|
||
|
||
Printed all single excitations greater than 0.198808
|
||
|
||
|
||
Printed all double excitations greater than 0.021804
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8560 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6018 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1991 % / 1.1991 %
|
||
|
||
||T1||/||T2|| : 8.3976
|
||
|
||
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 | 166 | | -0.620651 |
|
||
| 2 2 | 2 1 | 167 | | -0.289208 |
|
||
| 3 3 | 1 1 | 197 | | 0.620651 |
|
||
| 3 3 | 2 1 | 198 | | 0.289208 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | 0.051355 |
|
||
| 3 2 3 2 | 2 1 1 1 | 198 166 | (-) 19669 | 0.024134 |
|
||
| 3 2 3 2 | 1 2 1 1 | 197 167 | (-) 19473 | 0.024134 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9703
|
||
|
||
|
||
Printed all single excitations greater than 0.198597
|
||
|
||
|
||
Printed all double excitations greater than 0.023649
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8422 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2699 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3324 % / 1.3977 %
|
||
|
||
||T1||/||T2|| : 7.5366
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 111 | | 0.913677 |
|
||
| 1 1 | 2 3 | 112 | | 0.324192 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 1 3 | 166 111 | (-) 13806 | 0.029133 |
|
||
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.039282 |
|
||
| 3 1 3 1 | 1 1 1 3 | 197 111 | (-) 19417 | 0.029133 |
|
||
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.039282 |
|
||
| 1 2 2 1 | 1 1 1 3 | 94 63 | (-) 30312 | -0.026384 |
|
||
| 1 3 3 1 | 1 1 1 3 | 110 63 | (-) 45466 | -0.026384 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
|
||
Printed all single excitations greater than 0.198262
|
||
|
||
|
||
Printed all double excitations greater than 0.026307
|
||
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= 0.398950
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.367051 9.987958
|
||
2 0.398993 10.857149
|
||
|
||
Converged root to diff. -0.000042 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -112.778413978203290
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9880 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8153 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5063 % / 0.6784 %
|
||
|
||
||T1||/||T2|| : 9.1328
|
||
|
||
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 | 166 | | 0.611445 |
|
||
| 2 2 | 2 1 | 167 | | 0.294442 |
|
||
| 3 3 | 1 1 | 197 | | 0.611445 |
|
||
| 3 3 | 2 1 | 198 | | 0.294442 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.039527 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9606
|
||
|
||
|
||
Printed all single excitations greater than 0.198812
|
||
|
||
|
||
Printed all double excitations greater than 0.021769
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8571 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6065 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1987 % / 1.1947 %
|
||
|
||
||T1||/||T2|| : 8.4121
|
||
|
||
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 | 166 | | -0.620663 |
|
||
| 2 2 | 2 1 | 167 | | -0.289238 |
|
||
| 3 3 | 1 1 | 197 | | 0.620663 |
|
||
| 3 3 | 2 1 | 198 | | 0.289238 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | 0.051179 |
|
||
| 3 2 3 2 | 2 1 1 1 | 198 166 | (-) 19669 | 0.024057 |
|
||
| 3 2 3 2 | 1 2 1 1 | 197 167 | (-) 19473 | 0.024057 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9703
|
||
|
||
|
||
Printed all single excitations greater than 0.198602
|
||
|
||
|
||
Printed all double excitations greater than 0.023609
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.367051
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.367064 9.988312
|
||
|
||
Converged root to diff. -0.000013 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -112.810343152416579
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9883 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8176 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5048 % / 0.6776 %
|
||
|
||
||T1||/||T2|| : 9.1419
|
||
|
||
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 | 166 | | 0.611451 |
|
||
| 2 2 | 2 1 | 167 | | 0.294464 |
|
||
| 3 3 | 1 1 | 197 | | 0.611451 |
|
||
| 3 3 | 2 1 | 198 | | 0.294464 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.039442 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9606
|
||
|
||
|
||
Printed all single excitations greater than 0.198814
|
||
|
||
|
||
Printed all double excitations greater than 0.021748
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55432
|
||
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= 0.548343
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3393459578 9.2340732364
|
||
2 0.5183137691 14.1040351124
|
||
3 0.5417630567 14.7421226871
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -112.838060903399892
|
||
@@ 2 2 -112.659093092048124
|
||
@@ 2 3 -112.635643804432846
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2341 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.1684 %
|
||
|
||
Double Excitation Contribution : 6.8316 %
|
||
|
||
||T1||/||T2|| : 3.6929
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 63 | | 0.891834 |
|
||
| 2 1 | 2 3 | 64 | | 0.300668 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.054151 |
|
||
| 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | 0.056719 |
|
||
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.054451 |
|
||
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.092686 |
|
||
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.059602 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9524
|
||
|
||
Printed all single excitations greater than 0.193048
|
||
|
||
Printed all double excitations greater than 0.052275
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1040 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.4036 %
|
||
|
||
Double Excitation Contribution : 9.5964 %
|
||
|
||
||T1||/||T2|| : 3.0693
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 32 | | -0.410551 |
|
||
| 2 1 | 1 3 | 63 | | -0.309783 |
|
||
| 2 1 | 2 3 | 64 | | 0.762613 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.073099 |
|
||
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.094524 |
|
||
| 2 1 1 1 | 4 33 1 2 | 4 88 | 14272 | -0.067306 |
|
||
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.115385 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9371
|
||
|
||
Printed all single excitations greater than 0.190162
|
||
|
||
Printed all double excitations greater than 0.061956
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7421 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.0325 %
|
||
|
||
Double Excitation Contribution : 11.9675 %
|
||
|
||
||T1||/||T2|| : 2.7122
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 32 | | 0.728777 |
|
||
| 2 1 | 2 2 | 33 | | 0.272019 |
|
||
| 2 1 | 2 3 | 64 | | 0.480920 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.084178 |
|
||
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.072282 |
|
||
| 2 1 1 1 | 4 34 2 2 | 35 89 | 14467 | 0.081612 |
|
||
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.125662 |
|
||
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | -0.109541 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9398
|
||
|
||
Printed all single excitations greater than 0.187651
|
||
|
||
Printed all double excitations greater than 0.069188
|
||
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= 0.541763
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.339368 9.234682
|
||
2 0.518342 14.104792
|
||
3 0.541784 14.742691
|
||
|
||
Converged root to diff. -0.000021 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -112.635622905800318
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2347 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.1690 %
|
||
|
||
Double Excitation Contribution : 6.8310 %
|
||
|
||
||T1||/||T2|| : 3.6931
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 63 | | 0.891820 |
|
||
| 2 1 | 2 3 | 64 | | 0.300696 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.054145 |
|
||
| 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | 0.056718 |
|
||
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.054452 |
|
||
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.092684 |
|
||
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.059591 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9524
|
||
|
||
Printed all single excitations greater than 0.193048
|
||
|
||
Printed all double excitations greater than 0.052272
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1048 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.4091 %
|
||
|
||
Double Excitation Contribution : 9.5909 %
|
||
|
||
||T1||/||T2|| : 3.0703
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 32 | | -0.410629 |
|
||
| 2 1 | 1 3 | 63 | | -0.309843 |
|
||
| 2 1 | 2 3 | 64 | | 0.762571 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.073068 |
|
||
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.094502 |
|
||
| 2 1 1 1 | 4 33 1 2 | 4 88 | 14272 | -0.067286 |
|
||
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.115355 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9371
|
||
|
||
Printed all single excitations greater than 0.190167
|
||
|
||
Printed all double excitations greater than 0.061938
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7427 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.0447 %
|
||
|
||
Double Excitation Contribution : 11.9553 %
|
||
|
||
||T1||/||T2|| : 2.7138
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 32 | | 0.728796 |
|
||
| 2 1 | 2 2 | 33 | | 0.271999 |
|
||
| 2 1 | 2 3 | 64 | | 0.481033 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.084080 |
|
||
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.072234 |
|
||
| 2 1 1 1 | 4 34 2 2 | 35 89 | 14467 | 0.081581 |
|
||
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.125591 |
|
||
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | -0.109437 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9398
|
||
|
||
Printed all single excitations greater than 0.187664
|
||
|
||
Printed all double excitations greater than 0.069153
|
||
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= 0.518342
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.339456 9.237068
|
||
2 0.518436 14.107365
|
||
|
||
Converged root to diff. -0.000095 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -112.658970739123603
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2371 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.1819 %
|
||
|
||
Double Excitation Contribution : 6.8181 %
|
||
|
||
||T1||/||T2|| : 3.6969
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 63 | | 0.891826 |
|
||
| 2 1 | 2 3 | 64 | | 0.300809 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.054034 |
|
||
| 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | 0.056671 |
|
||
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.054389 |
|
||
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.092574 |
|
||
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.059509 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9524
|
||
|
||
Printed all single excitations greater than 0.193062
|
||
|
||
Printed all double excitations greater than 0.052223
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1074 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.4370 %
|
||
|
||
Double Excitation Contribution : 9.5630 %
|
||
|
||
||T1||/||T2|| : 3.0752
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 32 | | -0.410802 |
|
||
| 2 1 | 1 3 | 63 | | -0.310106 |
|
||
| 2 1 | 2 3 | 64 | | 0.762518 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.072903 |
|
||
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.094378 |
|
||
| 2 1 1 1 | 4 33 1 2 | 4 88 | 14272 | -0.067156 |
|
||
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.115136 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9372
|
||
|
||
Printed all single excitations greater than 0.190197
|
||
|
||
Printed all double excitations greater than 0.061848
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.339456
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.340064 9.253620
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.340064
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.340063 9.253574
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -112.837344269868126
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2536 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2631 %
|
||
|
||
Double Excitation Contribution : 6.7369 %
|
||
|
||
||T1||/||T2|| : 3.7207
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 63 | | 0.891844 |
|
||
| 2 1 | 2 3 | 64 | | 0.301513 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.053448 |
|
||
| 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | 0.056430 |
|
||
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.053998 |
|
||
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.091835 |
|
||
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.058985 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9525
|
||
|
||
Printed all single excitations greater than 0.193146
|
||
|
||
Printed all double excitations greater than 0.051911
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 110700
|
||
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= 0.515636
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2548283734 6.9342327758
|
||
2 0.4887663355 13.3000085455
|
||
3 0.5087378307 13.8434605743
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -112.922578487762735
|
||
@@ 2 2 -112.688640525600732
|
||
@@ 2 3 -112.668669030415714
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9342 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8402 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1930 % / 0.9668 %
|
||
|
||
||T1||/||T2|| : 9.2316
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 63 | | 0.880436 |
|
||
| 2 1 | 2 3 | 64 | | 0.426844 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.023836 |
|
||
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.032155 |
|
||
| 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | -0.023285 |
|
||
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.023736 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
|
||
Printed all single excitations greater than 0.198837
|
||
|
||
|
||
Printed all double excitations greater than 0.021539
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3000 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2133 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5507 % / 2.2359 %
|
||
|
||
||T1||/||T2|| : 5.9063
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 32 | | -0.866430 |
|
||
| 2 1 | 2 2 | 33 | | -0.407495 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.035179 |
|
||
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.049921 |
|
||
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.039570 |
|
||
| 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | -0.042240 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9612
|
||
|
||
|
||
Printed all single excitations greater than 0.197194
|
||
|
||
|
||
Printed all double excitations greater than 0.033387
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8435 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9912 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2923 % / 1.7165 %
|
||
|
||
||T1||/||T2|| : 6.9843
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 63 | | -0.424041 |
|
||
| 2 1 | 2 3 | 64 | | 0.872167 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.031538 |
|
||
| 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | 0.057040 |
|
||
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.033617 |
|
||
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | 0.030846 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9730
|
||
|
||
|
||
Printed all single excitations greater than 0.197981
|
||
|
||
|
||
Printed all double excitations greater than 0.028346
|
||
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= 0.508738
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.254846 6.934703
|
||
2 0.488772 13.300160
|
||
3 0.508752 13.843844
|
||
|
||
Converged root to diff. -0.000014 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -112.668654952802896
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9347 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8402 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1930 % / 0.9668 %
|
||
|
||
||T1||/||T2|| : 9.2317
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 63 | | 0.880430 |
|
||
| 2 1 | 2 3 | 64 | | 0.426856 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.023835 |
|
||
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.032156 |
|
||
| 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | -0.023285 |
|
||
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.023736 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
|
||
Printed all single excitations greater than 0.198837
|
||
|
||
|
||
Printed all double excitations greater than 0.021538
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3002 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2159 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5501 % / 2.2340 %
|
||
|
||
||T1||/||T2|| : 5.9091
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 32 | | -0.866447 |
|
||
| 2 1 | 2 2 | 33 | | -0.407507 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.035146 |
|
||
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.049882 |
|
||
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.039553 |
|
||
| 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | -0.042209 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9612
|
||
|
||
|
||
Printed all single excitations greater than 0.197196
|
||
|
||
|
||
Printed all double excitations greater than 0.033371
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8438 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9913 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2923 % / 1.7165 %
|
||
|
||
||T1||/||T2|| : 6.9844
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 63 | | -0.424051 |
|
||
| 2 1 | 2 3 | 64 | | 0.872169 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.031537 |
|
||
| 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | 0.057039 |
|
||
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.033618 |
|
||
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | 0.030846 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9731
|
||
|
||
|
||
Printed all single excitations greater than 0.197981
|
||
|
||
|
||
Printed all double excitations greater than 0.028346
|
||
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= 0.488772
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.254917 6.936641
|
||
2 0.488786 13.300541
|
||
|
||
Converged root to diff. -0.000014 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -112.688620948912032
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9366 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8416 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1928 % / 0.9656 %
|
||
|
||
||T1||/||T2|| : 9.2372
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 63 | | 0.880431 |
|
||
| 2 1 | 2 3 | 64 | | 0.426868 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.023806 |
|
||
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.032128 |
|
||
| 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | -0.023260 |
|
||
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.023718 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
|
||
Printed all single excitations greater than 0.198838
|
||
|
||
|
||
Printed all double excitations greater than 0.021526
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3005 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2261 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5478 % / 2.2261 %
|
||
|
||
||T1||/||T2|| : 5.9203
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 32 | | -0.866503 |
|
||
| 2 1 | 2 2 | 33 | | -0.407532 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.035013 |
|
||
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.049728 |
|
||
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.039450 |
|
||
| 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | -0.042085 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9612
|
||
|
||
|
||
Printed all single excitations greater than 0.197207
|
||
|
||
|
||
Printed all double excitations greater than 0.033310
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.254917
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.255627 6.955957
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.255627
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.255625 6.955919
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -112.921781544044649
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9559 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8570 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1907 % / 0.9522 %
|
||
|
||
||T1||/||T2|| : 9.3000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 63 | | 0.880215 |
|
||
| 2 1 | 2 3 | 64 | | 0.427418 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.023545 |
|
||
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.031780 |
|
||
| 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | -0.022971 |
|
||
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.023374 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
|
||
Printed all single excitations greater than 0.198854
|
||
|
||
|
||
Printed all double excitations greater than 0.021382
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55432
|
||
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= 0.548343
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3393459578 9.2340732364
|
||
2 0.5183137691 14.1040351124
|
||
3 0.5417630567 14.7421226871
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -112.838060903399906
|
||
@@ 3 2 -112.659093092048124
|
||
@@ 3 3 -112.635643804432860
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2341 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.1684 %
|
||
|
||
Double Excitation Contribution : 6.8316 %
|
||
|
||
||T1||/||T2|| : 3.6929
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 63 | | 0.891834 |
|
||
| 3 1 | 2 3 | 64 | | 0.300668 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.059602 |
|
||
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.054151 |
|
||
| 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | 0.056719 |
|
||
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.092686 |
|
||
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.054451 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9524
|
||
|
||
Printed all single excitations greater than 0.193048
|
||
|
||
Printed all double excitations greater than 0.052275
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1040 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.4036 %
|
||
|
||
Double Excitation Contribution : 9.5964 %
|
||
|
||
||T1||/||T2|| : 3.0693
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 32 | | -0.410551 |
|
||
| 3 1 | 1 3 | 63 | | -0.309783 |
|
||
| 3 1 | 2 3 | 64 | | 0.762613 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.073099 |
|
||
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.094524 |
|
||
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.115385 |
|
||
| 1 1 3 1 | 28 32 1 2 | 137 87 | 14241 | -0.067306 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9371
|
||
|
||
Printed all single excitations greater than 0.190162
|
||
|
||
Printed all double excitations greater than 0.061956
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7421 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.0325 %
|
||
|
||
Double Excitation Contribution : 11.9675 %
|
||
|
||
||T1||/||T2|| : 2.7122
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 32 | | 0.728777 |
|
||
| 3 1 | 2 2 | 33 | | 0.272019 |
|
||
| 3 1 | 2 3 | 64 | | 0.480920 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.109541 |
|
||
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.125662 |
|
||
| 3 1 1 1 | 4 34 3 2 | 66 89 | 14498 | 0.081612 |
|
||
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | -0.084178 |
|
||
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.072282 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9398
|
||
|
||
Printed all single excitations greater than 0.187651
|
||
|
||
Printed all double excitations greater than 0.069188
|
||
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= 0.541763
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.339368 9.234682
|
||
2 0.518342 14.104792
|
||
3 0.541784 14.742691
|
||
|
||
Converged root to diff. -0.000021 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -112.635622905800318
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2347 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.1690 %
|
||
|
||
Double Excitation Contribution : 6.8310 %
|
||
|
||
||T1||/||T2|| : 3.6931
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 63 | | 0.891820 |
|
||
| 3 1 | 2 3 | 64 | | 0.300696 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.059591 |
|
||
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.054145 |
|
||
| 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | 0.056718 |
|
||
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.092684 |
|
||
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.054452 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9524
|
||
|
||
Printed all single excitations greater than 0.193048
|
||
|
||
Printed all double excitations greater than 0.052272
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1048 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.4091 %
|
||
|
||
Double Excitation Contribution : 9.5909 %
|
||
|
||
||T1||/||T2|| : 3.0703
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 32 | | -0.410629 |
|
||
| 3 1 | 1 3 | 63 | | -0.309843 |
|
||
| 3 1 | 2 3 | 64 | | 0.762571 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.073068 |
|
||
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.094502 |
|
||
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.115355 |
|
||
| 1 1 3 1 | 28 32 1 2 | 137 87 | 14241 | -0.067286 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9371
|
||
|
||
Printed all single excitations greater than 0.190167
|
||
|
||
Printed all double excitations greater than 0.061938
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7427 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.0447 %
|
||
|
||
Double Excitation Contribution : 11.9553 %
|
||
|
||
||T1||/||T2|| : 2.7138
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 32 | | 0.728796 |
|
||
| 3 1 | 2 2 | 33 | | 0.271999 |
|
||
| 3 1 | 2 3 | 64 | | 0.481033 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.109437 |
|
||
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.125591 |
|
||
| 3 1 1 1 | 4 34 3 2 | 66 89 | 14498 | 0.081581 |
|
||
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | -0.084080 |
|
||
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.072234 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9398
|
||
|
||
Printed all single excitations greater than 0.187664
|
||
|
||
Printed all double excitations greater than 0.069153
|
||
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= 0.518342
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.339456 9.237068
|
||
2 0.518436 14.107365
|
||
|
||
Converged root to diff. -0.000095 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -112.658970739123617
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2371 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.1819 %
|
||
|
||
Double Excitation Contribution : 6.8181 %
|
||
|
||
||T1||/||T2|| : 3.6969
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 63 | | 0.891826 |
|
||
| 3 1 | 2 3 | 64 | | 0.300809 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.059509 |
|
||
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.054034 |
|
||
| 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | 0.056671 |
|
||
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.092574 |
|
||
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.054389 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9524
|
||
|
||
Printed all single excitations greater than 0.193062
|
||
|
||
Printed all double excitations greater than 0.052223
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1074 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.4370 %
|
||
|
||
Double Excitation Contribution : 9.5630 %
|
||
|
||
||T1||/||T2|| : 3.0752
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 32 | | -0.410802 |
|
||
| 3 1 | 1 3 | 63 | | -0.310106 |
|
||
| 3 1 | 2 3 | 64 | | 0.762518 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.072903 |
|
||
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.094378 |
|
||
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.115136 |
|
||
| 1 1 3 1 | 28 32 1 2 | 137 87 | 14241 | -0.067156 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9372
|
||
|
||
Printed all single excitations greater than 0.190197
|
||
|
||
Printed all double excitations greater than 0.061848
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.339456
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.340064 9.253620
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.340064
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.340063 9.253574
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -112.837344269868140
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2536 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2631 %
|
||
|
||
Double Excitation Contribution : 6.7369 %
|
||
|
||
||T1||/||T2|| : 3.7207
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 63 | | 0.891844 |
|
||
| 3 1 | 2 3 | 64 | | 0.301513 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.058985 |
|
||
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.053448 |
|
||
| 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | 0.056430 |
|
||
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.091835 |
|
||
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.053998 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9525
|
||
|
||
Printed all single excitations greater than 0.193146
|
||
|
||
Printed all double excitations greater than 0.051911
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 110700
|
||
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= 0.515636
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2548283734 6.9342327758
|
||
2 0.4887663355 13.3000085455
|
||
3 0.5087378307 13.8434605743
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -112.922578487762749
|
||
@@ 3 2 -112.688640525600732
|
||
@@ 3 3 -112.668669030415714
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9342 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8402 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1930 % / 0.9668 %
|
||
|
||
||T1||/||T2|| : 9.2316
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 63 | | 0.880436 |
|
||
| 3 1 | 2 3 | 64 | | 0.426844 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.023836 |
|
||
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.032155 |
|
||
| 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | -0.023285 |
|
||
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.023736 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
|
||
Printed all single excitations greater than 0.198837
|
||
|
||
|
||
Printed all double excitations greater than 0.021539
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3000 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2133 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5507 % / 2.2359 %
|
||
|
||
||T1||/||T2|| : 5.9063
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 32 | | -0.866430 |
|
||
| 3 1 | 2 2 | 33 | | -0.407495 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.042240 |
|
||
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.049921 |
|
||
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | 0.039570 |
|
||
| 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.035179 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9612
|
||
|
||
|
||
Printed all single excitations greater than 0.197194
|
||
|
||
|
||
Printed all double excitations greater than 0.033387
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8435 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9912 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2923 % / 1.7165 %
|
||
|
||
||T1||/||T2|| : 6.9843
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 63 | | -0.424041 |
|
||
| 3 1 | 2 3 | 64 | | 0.872167 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.057040 |
|
||
| 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | 0.031538 |
|
||
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.033617 |
|
||
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | 0.030846 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9730
|
||
|
||
|
||
Printed all single excitations greater than 0.197981
|
||
|
||
|
||
Printed all double excitations greater than 0.028346
|
||
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= 0.508738
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.254846 6.934703
|
||
2 0.488772 13.300160
|
||
3 0.508752 13.843844
|
||
|
||
Converged root to diff. -0.000014 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -112.668654952802882
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9347 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8402 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1930 % / 0.9668 %
|
||
|
||
||T1||/||T2|| : 9.2317
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 63 | | 0.880430 |
|
||
| 3 1 | 2 3 | 64 | | 0.426856 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.023835 |
|
||
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.032156 |
|
||
| 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | -0.023285 |
|
||
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.023736 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
|
||
Printed all single excitations greater than 0.198837
|
||
|
||
|
||
Printed all double excitations greater than 0.021538
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3002 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2159 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5501 % / 2.2340 %
|
||
|
||
||T1||/||T2|| : 5.9091
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 32 | | -0.866447 |
|
||
| 3 1 | 2 2 | 33 | | -0.407507 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.042209 |
|
||
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.049882 |
|
||
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | 0.039553 |
|
||
| 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.035146 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9612
|
||
|
||
|
||
Printed all single excitations greater than 0.197196
|
||
|
||
|
||
Printed all double excitations greater than 0.033371
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8438 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9913 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2923 % / 1.7165 %
|
||
|
||
||T1||/||T2|| : 6.9844
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 63 | | -0.424051 |
|
||
| 3 1 | 2 3 | 64 | | 0.872169 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.057039 |
|
||
| 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | 0.031537 |
|
||
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.033618 |
|
||
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | 0.030846 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9731
|
||
|
||
|
||
Printed all single excitations greater than 0.197981
|
||
|
||
|
||
Printed all double excitations greater than 0.028346
|
||
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= 0.488772
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.254917 6.936641
|
||
2 0.488786 13.300541
|
||
|
||
Converged root to diff. -0.000014 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -112.688620948912046
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9366 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8416 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1928 % / 0.9656 %
|
||
|
||
||T1||/||T2|| : 9.2372
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 63 | | 0.880431 |
|
||
| 3 1 | 2 3 | 64 | | 0.426868 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.023806 |
|
||
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.032128 |
|
||
| 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | -0.023260 |
|
||
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.023718 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
|
||
Printed all single excitations greater than 0.198838
|
||
|
||
|
||
Printed all double excitations greater than 0.021526
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3005 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2261 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5478 % / 2.2261 %
|
||
|
||
||T1||/||T2|| : 5.9203
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 32 | | -0.866503 |
|
||
| 3 1 | 2 2 | 33 | | -0.407532 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.042085 |
|
||
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.049728 |
|
||
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | 0.039450 |
|
||
| 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.035013 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9612
|
||
|
||
|
||
Printed all single excitations greater than 0.197207
|
||
|
||
|
||
Printed all double excitations greater than 0.033310
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.254917
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.255627 6.955957
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.255627
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.255625 6.955919
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -112.921781544044649
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9559 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8570 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1907 % / 0.9522 %
|
||
|
||
||T1||/||T2|| : 9.3000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 63 | | 0.880215 |
|
||
| 3 1 | 2 3 | 64 | | 0.427418 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.023545 |
|
||
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.031780 |
|
||
| 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | -0.022971 |
|
||
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.023374 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
|
||
Printed all single excitations greater than 0.198854
|
||
|
||
|
||
Printed all double excitations greater than 0.021382
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 51976
|
||
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= 0.661772
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4253060084 11.5731652027
|
||
2 0.4295741093 11.6893061353
|
||
3 0.6591474156 17.9363135769
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -112.752100852701417
|
||
@@ 4 2 -112.747832751833812
|
||
@@ 4 3 -112.518259445549049
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5732 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1657 %
|
||
|
||
Double Excitation Contribution : 5.8343 %
|
||
|
||
||T1||/||T2|| : 4.0175
|
||
|
||
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 | 80 | | 0.612806 |
|
||
| 2 3 | 2 1 | 81 | | 0.280612 |
|
||
| 3 2 | 1 1 | 49 | | -0.612806 |
|
||
| 3 2 | 2 1 | 50 | | -0.280612 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.062726 |
|
||
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.062726 |
|
||
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.062726 |
|
||
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.062726 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9614
|
||
|
||
Printed all single excitations greater than 0.194078
|
||
|
||
Printed all double excitations greater than 0.048308
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6893 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.2423 %
|
||
|
||
Double Excitation Contribution : 8.7577 %
|
||
|
||
||T1||/||T2|| : 3.2278
|
||
|
||
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 | 80 | | 0.605755 |
|
||
| 2 3 | 2 1 | 81 | | 0.275473 |
|
||
| 3 2 | 1 1 | 49 | | 0.605755 |
|
||
| 3 2 | 2 1 | 50 | | 0.275473 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.104473 |
|
||
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.076260 |
|
||
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.065774 |
|
||
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.065774 |
|
||
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.076260 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9575
|
||
|
||
Printed all single excitations greater than 0.191042
|
||
|
||
Printed all double excitations greater than 0.059187
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9363 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9470 %
|
||
|
||
Double Excitation Contribution : 9.0530 %
|
||
|
||
||T1||/||T2|| : 3.1696
|
||
|
||
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 | 80 | | -0.288122 |
|
||
| 2 3 | 2 1 | 81 | | 0.598128 |
|
||
| 3 2 | 1 1 | 49 | | -0.288124 |
|
||
| 3 2 | 2 1 | 50 | | 0.598133 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.061163 |
|
||
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.061163 |
|
||
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | 0.073906 |
|
||
| 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | -0.074246 |
|
||
| 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | -0.060797 |
|
||
| 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | -0.060797 |
|
||
| 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | -0.074245 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9555
|
||
|
||
Printed all single excitations greater than 0.190732
|
||
|
||
Printed all double excitations greater than 0.060176
|
||
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= 0.659147
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.425310 11.573273
|
||
2 0.429580 11.689472
|
||
3 0.659151 17.936411
|
||
|
||
Converged root to diff. -0.000004 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -112.518255866678956
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5733 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1657 %
|
||
|
||
Double Excitation Contribution : 5.8343 %
|
||
|
||
||T1||/||T2|| : 4.0175
|
||
|
||
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 | 80 | | 0.612806 |
|
||
| 2 3 | 2 1 | 81 | | 0.280612 |
|
||
| 3 2 | 1 1 | 49 | | -0.612806 |
|
||
| 3 2 | 2 1 | 50 | | -0.280612 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.062726 |
|
||
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.062726 |
|
||
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.062726 |
|
||
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.062726 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9614
|
||
|
||
Printed all single excitations greater than 0.194078
|
||
|
||
Printed all double excitations greater than 0.048308
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6895 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.2423 %
|
||
|
||
Double Excitation Contribution : 8.7577 %
|
||
|
||
||T1||/||T2|| : 3.2278
|
||
|
||
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 | 80 | | 0.605755 |
|
||
| 2 3 | 2 1 | 81 | | 0.275472 |
|
||
| 3 2 | 1 1 | 49 | | 0.605755 |
|
||
| 3 2 | 2 1 | 50 | | 0.275472 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.104473 |
|
||
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.076260 |
|
||
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.065774 |
|
||
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.065774 |
|
||
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.076260 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9575
|
||
|
||
Printed all single excitations greater than 0.191042
|
||
|
||
Printed all double excitations greater than 0.059187
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9364 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9495 %
|
||
|
||
Double Excitation Contribution : 9.0505 %
|
||
|
||
||T1||/||T2|| : 3.1700
|
||
|
||
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 | 80 | | -0.288118 |
|
||
| 2 3 | 2 1 | 81 | | 0.598140 |
|
||
| 3 2 | 1 1 | 49 | | -0.288120 |
|
||
| 3 2 | 2 1 | 50 | | 0.598144 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.061154 |
|
||
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.061155 |
|
||
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | 0.073901 |
|
||
| 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | -0.074229 |
|
||
| 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | -0.060784 |
|
||
| 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | -0.060784 |
|
||
| 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | -0.074228 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9555
|
||
|
||
Printed all single excitations greater than 0.190735
|
||
|
||
Printed all double excitations greater than 0.060168
|
||
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= 0.429580
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.425689 11.583583
|
||
2 0.430132 11.704480
|
||
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= 0.430132
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.425688 11.583563
|
||
2 0.430131 11.704450
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -112.747276235003667
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5836 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2856 %
|
||
|
||
Double Excitation Contribution : 5.7144 %
|
||
|
||
||T1||/||T2|| : 4.0620
|
||
|
||
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 | 80 | | 0.613183 |
|
||
| 2 3 | 2 1 | 81 | | 0.280927 |
|
||
| 3 2 | 1 1 | 49 | | -0.613183 |
|
||
| 3 2 | 2 1 | 50 | | -0.280927 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.061607 |
|
||
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.061607 |
|
||
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.061607 |
|
||
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.061607 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9618
|
||
|
||
Printed all single excitations greater than 0.194202
|
||
|
||
Printed all double excitations greater than 0.047810
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7044 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4404 %
|
||
|
||
Double Excitation Contribution : 8.5596 %
|
||
|
||
||T1||/||T2|| : 3.2685
|
||
|
||
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 | 80 | | 0.606348 |
|
||
| 2 3 | 2 1 | 81 | | 0.276043 |
|
||
| 3 2 | 1 1 | 49 | | 0.606348 |
|
||
| 3 2 | 2 1 | 50 | | 0.276043 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.101966 |
|
||
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.075174 |
|
||
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.064926 |
|
||
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.064926 |
|
||
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.075174 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9580
|
||
|
||
Printed all single excitations greater than 0.191249
|
||
|
||
Printed all double excitations greater than 0.058514
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.425688
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.425694 11.583725
|
||
|
||
Converged root to diff. -0.000006 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -112.751712775857555
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5837 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2856 %
|
||
|
||
Double Excitation Contribution : 5.7144 %
|
||
|
||
||T1||/||T2|| : 4.0620
|
||
|
||
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 | 80 | | 0.613183 |
|
||
| 2 3 | 2 1 | 81 | | 0.280927 |
|
||
| 3 2 | 1 1 | 49 | | -0.613183 |
|
||
| 3 2 | 2 1 | 50 | | -0.280927 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.061607 |
|
||
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.061607 |
|
||
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.061607 |
|
||
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.061607 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9618
|
||
|
||
Printed all single excitations greater than 0.194202
|
||
|
||
Printed all double excitations greater than 0.047810
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 103842
|
||
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= 0.658625
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3987703187 10.8510923546
|
||
2 0.4182712183 11.3817388239
|
||
3 0.6566430797 17.8681671307
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -112.778636542417487
|
||
@@ 4 2 -112.759135642893582
|
||
@@ 4 3 -112.520763781444131
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8511 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5752 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2013 % / 1.2235 %
|
||
|
||
||T1||/||T2|| : 8.3178
|
||
|
||
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 | 80 | | 0.620638 |
|
||
| 2 3 | 2 1 | 81 | | 0.288918 |
|
||
| 3 2 | 1 1 | 49 | | 0.620638 |
|
||
| 3 2 | 2 1 | 50 | | 0.288918 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.030179 |
|
||
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.030179 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9691
|
||
|
||
|
||
Printed all single excitations greater than 0.198570
|
||
|
||
|
||
Printed all double excitations greater than 0.023873
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3817 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6183 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2334 % / 2.1484 %
|
||
|
||
||T1||/||T2|| : 6.4021
|
||
|
||
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 | 80 | | -0.624388 |
|
||
| 2 3 | 2 1 | 81 | | -0.283486 |
|
||
| 3 2 | 1 1 | 49 | | 0.624388 |
|
||
| 3 2 | 2 1 | 50 | | 0.283486 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.055183 |
|
||
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.037576 |
|
||
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.037576 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9728
|
||
|
||
|
||
Printed all single excitations greater than 0.197604
|
||
|
||
|
||
Printed all double excitations greater than 0.030866
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8682 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4077 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4083 % / 2.1841 %
|
||
|
||
||T1||/||T2|| : 6.1299
|
||
|
||
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 | 80 | | -0.290257 |
|
||
| 2 3 | 2 1 | 81 | | 0.624911 |
|
||
| 3 2 | 1 1 | 49 | | -0.290266 |
|
||
| 3 2 | 2 1 | 50 | | 0.624927 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.034270 |
|
||
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.034273 |
|
||
| 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | 0.037317 |
|
||
| 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | 0.034470 |
|
||
| 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | 0.034469 |
|
||
| 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | 0.037316 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
|
||
Printed all single excitations greater than 0.197391
|
||
|
||
|
||
Printed all double excitations greater than 0.032201
|
||
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= 0.656643
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.398768 10.851038
|
||
2 0.418270 11.381718
|
||
3 0.656637 17.867995
|
||
|
||
Converged root to diff. 0.000006 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -112.520770094491866
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8510 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5752 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2013 % / 1.2235 %
|
||
|
||
||T1||/||T2|| : 8.3178
|
||
|
||
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 | 80 | | 0.620637 |
|
||
| 2 3 | 2 1 | 81 | | 0.288921 |
|
||
| 3 2 | 1 1 | 49 | | 0.620637 |
|
||
| 3 2 | 2 1 | 50 | | 0.288921 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.030179 |
|
||
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.030179 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9691
|
||
|
||
|
||
Printed all single excitations greater than 0.198570
|
||
|
||
|
||
Printed all double excitations greater than 0.023873
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3817 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6183 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2334 % / 2.1484 %
|
||
|
||
||T1||/||T2|| : 6.4021
|
||
|
||
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 | 80 | | -0.624388 |
|
||
| 2 3 | 2 1 | 81 | | -0.283486 |
|
||
| 3 2 | 1 1 | 49 | | 0.624388 |
|
||
| 3 2 | 2 1 | 50 | | 0.283486 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.055183 |
|
||
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.037576 |
|
||
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.037576 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9728
|
||
|
||
|
||
Printed all single excitations greater than 0.197604
|
||
|
||
|
||
Printed all double excitations greater than 0.030866
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8680 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4077 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4083 % / 2.1841 %
|
||
|
||
||T1||/||T2|| : 6.1299
|
||
|
||
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 | 80 | | -0.290258 |
|
||
| 2 3 | 2 1 | 81 | | 0.624911 |
|
||
| 3 2 | 1 1 | 49 | | -0.290266 |
|
||
| 3 2 | 2 1 | 50 | | 0.624927 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.034270 |
|
||
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.034273 |
|
||
| 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | 0.037317 |
|
||
| 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | 0.034470 |
|
||
| 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | 0.034469 |
|
||
| 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | 0.037316 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
|
||
Printed all single excitations greater than 0.197391
|
||
|
||
|
||
Printed all double excitations greater than 0.032201
|
||
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= 0.418270
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.398976 10.856685
|
||
2 0.418826 11.396831
|
||
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= 0.418826
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.398976 10.856697
|
||
2 0.418826 11.396836
|
||
|
||
Converged root to diff. -0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -112.758580836162281
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8567 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6045 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1989 % / 1.1966 %
|
||
|
||
||T1||/||T2|| : 8.4059
|
||
|
||
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 | 80 | | 0.620668 |
|
||
| 2 3 | 2 1 | 81 | | 0.289205 |
|
||
| 3 2 | 1 1 | 49 | | 0.620668 |
|
||
| 3 2 | 2 1 | 50 | | 0.289205 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.029591 |
|
||
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.029591 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9693
|
||
|
||
|
||
Printed all single excitations greater than 0.198600
|
||
|
||
|
||
Printed all double excitations greater than 0.023626
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3968 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6810 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2300 % / 2.0890 %
|
||
|
||
||T1||/||T2|| : 6.4902
|
||
|
||
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 | 80 | | -0.624502 |
|
||
| 2 3 | 2 1 | 81 | | -0.283899 |
|
||
| 3 2 | 1 1 | 49 | | 0.624502 |
|
||
| 3 2 | 2 1 | 50 | | 0.283899 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.053668 |
|
||
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.036937 |
|
||
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.036937 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9730
|
||
|
||
|
||
Printed all single excitations greater than 0.197667
|
||
|
||
|
||
Printed all double excitations greater than 0.030456
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.398976
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.398994 10.857192
|
||
|
||
Converged root to diff. -0.000018 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -112.778412370789098
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8572 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6062 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1987 % / 1.1950 %
|
||
|
||
||T1||/||T2|| : 8.4112
|
||
|
||
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 | 80 | | 0.620673 |
|
||
| 2 3 | 2 1 | 81 | | 0.289219 |
|
||
| 3 2 | 1 1 | 49 | | 0.620673 |
|
||
| 3 2 | 2 1 | 50 | | 0.289219 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.029560 |
|
||
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.029560 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9693
|
||
|
||
|
||
Printed all single excitations greater than 0.198601
|
||
|
||
|
||
Printed all double excitations greater than 0.023611
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -112.7850474461
|
||
Total MP2 energy: -113.1575748292
|
||
Total CC2 energy: -113.1633984888
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.4469344 | 12.16170 | 98090.758 | 96.65 |
|
||
| ^1A1 | 2 | 0.4701874 | 12.79445 | 103194.200 | 95.71 |
|
||
| ^1A1 | 3 | 0.5058014 | 13.76356 | 111010.566 | 96.60 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.3762109 | 10.23722 | 82568.742 | 99.17 |
|
||
| ^3A1 | 2 | 0.4078860 | 11.09914 | 89520.637 | 99.06 |
|
||
| ^3A1 | 3 | 0.4419166 | 12.02516 | 96989.489 | 98.97 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.3460746 | 9.41717 | 75954.601 | 96.24 |
|
||
| ^1B1 | 2 | 0.5270605 | 14.34205 | 115676.413 | 95.50 |
|
||
| ^1B1 | 3 | 0.5465533 | 14.87247 | 119954.592 | 94.38 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.2592057 | 7.05335 | 56889.075 | 99.33 |
|
||
| ^3B1 | 2 | 0.4887148 | 13.29861 | 107260.495 | 98.23 |
|
||
| ^3B1 | 3 | 0.5172325 | 14.07461 | 113519.419 | 98.88 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.3460746 | 9.41717 | 75954.601 | 96.24 |
|
||
| ^1B2 | 2 | 0.5270605 | 14.34205 | 115676.413 | 95.50 |
|
||
| ^1B2 | 3 | 0.5465533 | 14.87247 | 119954.592 | 94.38 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.2592057 | 7.05335 | 56889.075 | 99.33 |
|
||
| ^3B2 | 2 | 0.4887148 | 13.29861 | 107260.495 | 98.23 |
|
||
| ^3B2 | 3 | 0.5172325 | 14.07461 | 113519.419 | 98.88 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.4358121 | 11.85905 | 95649.697 | 96.55 |
|
||
| ^1A2 | 2 | 0.4469345 | 12.16171 | 98090.783 | 95.99 |
|
||
| ^1A2 | 3 | 0.6651982 | 18.10096 | 145994.125 | 95.05 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.4078880 | 11.09920 | 89521.070 | 99.06 |
|
||
| ^3A2 | 2 | 0.4350913 | 11.83944 | 95491.505 | 98.82 |
|
||
| ^3A2 | 3 | 0.6622201 | 18.01993 | 145340.507 | 98.42 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -112.7164641082
|
||
2 ^1A1 -112.6932111124
|
||
3 ^1A1 -112.6575971300
|
||
1 ^3A1 -112.7871876166
|
||
2 ^3A1 -112.7555124488
|
||
3 ^3A1 -112.7214818571
|
||
1 ^1B1 -112.8173238586
|
||
2 ^1B1 -112.6363379634
|
||
3 ^1B1 -112.6168451492
|
||
1 ^3B1 -112.9041927888
|
||
2 ^3B1 -112.6746837082
|
||
3 ^3B1 -112.6461659522
|
||
1 ^1B2 -112.8173238586
|
||
2 ^1B2 -112.6363379634
|
||
3 ^1B2 -112.6168451492
|
||
1 ^3B2 -112.9041927888
|
||
2 ^3B2 -112.6746837082
|
||
3 ^3B2 -112.6461659522
|
||
1 ^1A2 -112.7275863996
|
||
2 ^1A2 -112.7164639902
|
||
3 ^1A2 -112.4982003026
|
||
1 ^3A2 -112.7555104794
|
||
2 ^3A2 -112.7283071740
|
||
3 ^3A2 -112.5011784063
|
||
|
||
|
||
Total SCF energy: -112.7850474461
|
||
Total RSTAR energy: -113.1633984888
|
||
Total CCSD energy: -113.1595342140
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.4317372 | 11.74817 | 94755.362 | 94.35 |
|
||
| ^1A1 | 2 | 0.4703254 | 12.79820 | 103224.483 | 93.81 |
|
||
| ^1A1 | 3 | 0.5042745 | 13.72201 | 110675.456 | 94.73 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.3645842 | 9.92084 | 80016.979 | 99.03 |
|
||
| ^3A1 | 2 | 0.3978828 | 10.82694 | 87325.190 | 98.87 |
|
||
| ^3A1 | 3 | 0.4426354 | 12.04472 | 97147.229 | 98.64 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.3435981 | 9.34978 | 75411.061 | 94.60 |
|
||
| ^1B1 | 2 | 0.5261259 | 14.31661 | 115471.288 | 93.23 |
|
||
| ^1B1 | 3 | 0.5483429 | 14.92117 | 120347.351 | 92.31 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.2575143 | 7.00732 | 56517.859 | 99.08 |
|
||
| ^3B1 | 2 | 0.4909259 | 13.35877 | 107745.770 | 98.19 |
|
||
| ^3B1 | 3 | 0.5156359 | 14.03117 | 113168.995 | 98.43 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.3435981 | 9.34978 | 75411.061 | 94.60 |
|
||
| ^1B2 | 2 | 0.5261259 | 14.31661 | 115471.288 | 93.23 |
|
||
| ^1B2 | 3 | 0.5483429 | 14.92117 | 120347.351 | 92.31 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.2575143 | 7.00732 | 56517.859 | 99.08 |
|
||
| ^3B2 | 2 | 0.4909259 | 13.35877 | 107745.770 | 98.19 |
|
||
| ^3B2 | 3 | 0.5156359 | 14.03117 | 113168.995 | 98.43 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.4266132 | 11.60874 | 93630.772 | 95.41 |
|
||
| ^1A2 | 2 | 0.4317375 | 11.74818 | 94755.437 | 93.14 |
|
||
| ^1A2 | 3 | 0.6617717 | 18.00772 | 145242.094 | 93.81 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.3978813 | 10.82690 | 87324.848 | 98.87 |
|
||
| ^3A2 | 2 | 0.4203483 | 11.43826 | 92255.779 | 98.19 |
|
||
| ^3A2 | 3 | 0.6586249 | 17.92209 | 144551.448 | 98.18 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -112.7277970131
|
||
2 ^1A1 -112.6892088576
|
||
3 ^1A1 -112.6552597253
|
||
1 ^3A1 -112.7949500301
|
||
2 ^3A1 -112.7616513696
|
||
3 ^3A1 -112.7168988638
|
||
1 ^1B1 -112.8159361354
|
||
2 ^1B1 -112.6334083104
|
||
3 ^1B1 -112.6111913289
|
||
1 ^3B1 -112.9020198960
|
||
2 ^3B1 -112.6686083585
|
||
3 ^3B1 -112.6438983287
|
||
1 ^1B2 -112.8159361354
|
||
2 ^1B2 -112.6334083104
|
||
3 ^1B2 -112.6111913289
|
||
1 ^3B2 -112.9020198960
|
||
2 ^3B2 -112.6686083585
|
||
3 ^3B2 -112.6438983287
|
||
1 ^1A2 -112.7329210248
|
||
2 ^1A2 -112.7277966706
|
||
3 ^1A2 -112.4977625370
|
||
1 ^3A2 -112.7616529256
|
||
2 ^3A2 -112.7391859497
|
||
3 ^3A2 -112.5009093472
|
||
|
||
|
||
Total SCF energy: -112.7850474461
|
||
Total RSTAR energy: -113.1595342140
|
||
Total CC3 energy: -113.1774068612
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.4301303 | 11.70444 | 94402.692 | 93.05 |
|
||
| ^1A1 | 2 | 0.4623393 | 12.58089 | 101471.739 | 92.19 |
|
||
| ^1A1 | 3 | 0.4977359 | 13.54408 | 109240.405 | 93.48 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.3670637 | 9.98831 | 80561.171 | 98.82 |
|
||
| ^3A1 | 2 | 0.3989929 | 10.85715 | 87568.815 | 98.61 |
|
||
| ^3A1 | 3 | 0.4351911 | 11.84215 | 95513.406 | 98.27 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.3400626 | 9.25357 | 74635.111 | 93.26 |
|
||
| ^1B1 | 2 | 0.5184361 | 14.10736 | 113783.576 | 90.44 |
|
||
| ^1B1 | 3 | 0.5417840 | 14.74269 | 118907.833 | 88.04 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.2556253 | 6.95592 | 56103.272 | 98.86 |
|
||
| ^3B1 | 2 | 0.4887859 | 13.30054 | 107276.107 | 97.23 |
|
||
| ^3B1 | 3 | 0.5087519 | 13.84384 | 111658.137 | 97.99 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.3400626 | 9.25357 | 74635.111 | 93.26 |
|
||
| ^1B2 | 2 | 0.5184361 | 14.10736 | 113783.576 | 90.44 |
|
||
| ^1B2 | 3 | 0.5417840 | 14.74269 | 118907.833 | 88.04 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.2556253 | 6.95592 | 56103.272 | 98.86 |
|
||
| ^3B2 | 2 | 0.4887859 | 13.30054 | 107276.107 | 97.23 |
|
||
| ^3B2 | 3 | 0.5087519 | 13.84384 | 111658.137 | 97.99 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.4256941 | 11.58373 | 93429.052 | 94.29 |
|
||
| ^1A2 | 2 | 0.4301306 | 11.70445 | 94402.760 | 91.44 |
|
||
| ^1A2 | 3 | 0.6591510 | 17.93641 | 144666.920 | 90.95 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.3989945 | 10.85719 | 87569.168 | 98.61 |
|
||
| ^3A2 | 2 | 0.4188260 | 11.39684 | 91921.687 | 97.68 |
|
||
| ^3A2 | 3 | 0.6566368 | 17.86800 | 144115.111 | 97.41 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -112.7472765441
|
||
2 ^1A1 -112.7150675933
|
||
3 ^1A1 -112.6796709485
|
||
1 ^3A1 -112.8103431524
|
||
2 ^3A1 -112.7784139782
|
||
3 ^3A1 -112.7422157595
|
||
1 ^1B1 -112.8373442699
|
||
2 ^1B1 -112.6589707391
|
||
3 ^1B1 -112.6356229058
|
||
1 ^3B1 -112.9217815440
|
||
2 ^3B1 -112.6886209489
|
||
3 ^3B1 -112.6686549528
|
||
1 ^1B2 -112.8373442699
|
||
2 ^1B2 -112.6589707391
|
||
3 ^1B2 -112.6356229058
|
||
1 ^3B2 -112.9217815440
|
||
2 ^3B2 -112.6886209489
|
||
3 ^3B2 -112.6686549528
|
||
1 ^1A2 -112.7517127759
|
||
2 ^1A2 -112.7472762350
|
||
3 ^1A2 -112.5182558667
|
||
1 ^3A2 -112.7784123708
|
||
2 ^3A2 -112.7585808362
|
||
3 ^3A2 -112.5207700945
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 34299.046 8638.643
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 17:43:15 2020
|
||
Host name : nazare034.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 9 hours 31 minutes 46 seconds
|
||
Total wall time used in DALTON: 2 hours 24 minutes 1 second
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 17:43:15 2020
|
||
Host name : nazare034.cluster
|