8087 lines
323 KiB
Plaintext
8087 lines
323 KiB
Plaintext
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
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( Web site: http://daltonprogram.org )
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----------------------------------------------------------------------------
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NOTE:
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|
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Dalton is an experimental code for the evaluation of molecular
|
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properties using (MC)SCF, DFT, CI, and CC wave functions.
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The authors accept no responsibility for the performance of
|
||
the code or for the correctness of the results.
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|
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The code (in whole or part) is provided under a licence and
|
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is not to be reproduced for further distribution without
|
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the written permission of the authors or their representatives.
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See the home page "http://daltonprogram.org" for further information.
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If results obtained with this code are published,
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the appropriate citations would be both of:
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K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
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L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
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||
P. Dahle, E. K. Dalskov, U. Ekstroem,
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||
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
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||
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
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||
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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||
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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||
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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P. Joergensen, J. Kauczor, S. Kirpekar,
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T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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||
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
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O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
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Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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Ove Christiansen, Aarhus University, Denmark (CC module)
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Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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Kasper Hald, Aarhus University, Denmark (CC module)
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Asger Halkier, Aarhus University, Denmark (CC module)
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Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Anders Osted, Copenhagen University, Denmark (QM/MM)
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Martin J. Packer, University of Sheffield, UK (SOPPA)
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Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
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Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
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||
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
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||
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
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||
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
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||
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
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||
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
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||
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
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||
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
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||
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
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||
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
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Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
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||
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
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||
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
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Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
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David P. Tew, University of Bristol, England (CCSD(R12))
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Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
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||
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
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Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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--------------------------------------------------------------------------------
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Date and time (Linux) : Wed Oct 9 14:39:23 2019
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Host name : nazare064.cluster
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* Work memory size : 6400000000 = 47.684 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/CO/DZ-FC
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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Compilation information
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-----------------------
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Who compiled | blondel-a
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Host | jaws.cluster
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System | Linux-3.10.0-862.9.1.el7.x86_64
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CMake generator | Unix Makefiles
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||
Processor | x86_64
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||
64-bit integers | ON
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||
MPI | OFF
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||
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/ifort
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||
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/icc
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||
C compiler version | icc (ICC) 18.0.3 20180410
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||
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/icpc
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||
C++ compiler version | icpc (ICC) 18.0.3 20180410
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||
Static linking | ON
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||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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||
Git branch | master
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Configuration time | 2018-07-26 15:11:23.544354
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Content of the .dal input file
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----------------------------------
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**DALTON INPUT
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.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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.DEROVL
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.DERHAM
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**WAVE FUNCTIONS
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||
.CC
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*CC INP
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||
.CC2
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.CCSD
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.CC3
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.FREEZE
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2 0
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*CCEXCI
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.NCCEXCI
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3 3 3 3
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3 3 3 3
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**END OF DALTON INPUT
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Content of the .mol file
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----------------------------
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BASIS
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cc-pVDZ
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CO/Scan
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Dalton Run w/o symmetry
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AtomTypes=2 Charge=0 Cartesian
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Charge=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 1.700
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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-pVDZ"
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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-pVDZ"
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|
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SYMADD: Requested addition of symmetry
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--------------------------------------
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|
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Symmetry test threshold: 5.00E-06
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|
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@ The molecule is centered at center of mass and rotated
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@ so principal axes of inertia are along coordinate axes.
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|
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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 0.72870377 Isotope 1
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6 : 0.00000000 0.00000000 -0.97129623 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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||
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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
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||
---------------
|
||
|
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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-pVDZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
C 1 6.0000 27 15 [9s4p1d|3s2p1d]
|
||
O 1 8.0000 27 15 [9s4p1d|3s2p1d]
|
||
----------------------------------------------------------------------
|
||
total: 2 14.0000 54 30
|
||
----------------------------------------------------------------------
|
||
Cartesian basis used.
|
||
(Note that d, f, ... atomic GTOs are not all normalized.)
|
||
|
||
Threshold for neglecting AO integrals: 1.00D-12
|
||
|
||
|
||
Cartesian Coordinates (a.u.)
|
||
----------------------------
|
||
|
||
Total number of coordinates: 6
|
||
C : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.9712962336
|
||
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.7287037664
|
||
|
||
|
||
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 : 0.899601 0.000000
|
||
|
||
|
||
Max interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr)
|
||
between atoms 2 and 1, "O " and "C ".
|
||
|
||
Min YX interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr)
|
||
|
||
@ WARNING: Number of short HX and YX bond lengths: 0 1
|
||
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
|
||
@ WARNING: but "Angstrom" was not specified in .mol file
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: O C 0.899601
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 5.548609 0.000000 1.000000 0.000000
|
||
IC 5.548609 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 91082.11 MHz ( 3.038172 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 28.235294117647 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 16 6 6 2
|
||
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 C s 1
|
||
2 C s 2
|
||
3 C s 3
|
||
4 C pz 6
|
||
5 C pz 9
|
||
6 C dxx 10
|
||
7 C dyy 13
|
||
8 C dzz 15
|
||
9 O s 16
|
||
10 O s 17
|
||
11 O s 18
|
||
12 O pz 21
|
||
13 O pz 24
|
||
14 O dxx 25
|
||
15 O dyy 28
|
||
16 O dzz 30
|
||
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
17 C px 4
|
||
18 C px 7
|
||
19 C dxz 12
|
||
20 O px 19
|
||
21 O px 22
|
||
22 O dxz 27
|
||
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
23 C py 5
|
||
24 C py 8
|
||
25 C dyz 14
|
||
26 O py 20
|
||
27 O py 23
|
||
28 O dyz 29
|
||
|
||
|
||
Symmetry A2 ( 4)
|
||
|
||
29 C dxy 11
|
||
30 O dxy 26
|
||
|
||
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
|
||
|
||
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
|
||
|
||
|
||
.---------------------------------------.
|
||
| Starting in Integral Section (HERMIT) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
***************************************************************************************
|
||
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
||
***************************************************************************************
|
||
|
||
|
||
|
||
*************************************************************************
|
||
****************** Output from HERMIT input processing ******************
|
||
*************************************************************************
|
||
|
||
|
||
Default print level: 1
|
||
|
||
* Nuclear model: Point charge
|
||
|
||
Calculation of one- and two-electron Hamiltonian integrals.
|
||
|
||
The following one-electron property integrals are calculated as requested:
|
||
- overlap integrals
|
||
- dipole length integrals
|
||
- Geometrical derivatives of overlap integrals
|
||
- Geometrical derivatives of one-electron Hamiltonian integrals
|
||
|
||
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
|
||
|
||
************************************************************************
|
||
************************** Output from HERINT **************************
|
||
************************************************************************
|
||
|
||
|
||
|
||
Nuclear contribution to dipole moments
|
||
--------------------------------------
|
||
|
||
au Debye C m (/(10**-30)
|
||
|
||
z 0.00185273 0.00470917 0.01570809
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 28697 ( 26.5% )
|
||
HERMIT - Megabytes written: 0.330
|
||
|
||
Total CPU time used in HERMIT: 0.09 seconds
|
||
Total wall time used in HERMIT: 0.05 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
|
||
-20.692551 -11.371830 -1.669350 -0.785634 -0.405663
|
||
-0.079872
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 2
|
||
-0.769999 -0.253101
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 3
|
||
-0.769999 -0.253101
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 14:39:23 2019
|
||
Host name : nazare064.cluster
|
||
|
||
Title lines from ".mol" input file:
|
||
CO/Scan
|
||
Dalton Run w/o symmetry
|
||
|
||
Print level on unit LUPRI = 2 is 0
|
||
Print level on unit LUW4 = 2 is 5
|
||
|
||
@ (Integral direct) CC calculation.
|
||
|
||
@ This is a combination run starting with
|
||
@ a restricted, closed shell Hartree-Fock calculation
|
||
|
||
|
||
Initial molecular orbitals are obtained according to
|
||
".MOSTART EWMO " input option
|
||
|
||
Wave function specification
|
||
============================
|
||
|
||
For the specification of the Coupled Cluster: see later.
|
||
|
||
@ Wave function type --- CC ---
|
||
@ Number of closed shell electrons 14
|
||
@ Number of electrons in active shells 0
|
||
@ Total charge of the molecule 0
|
||
|
||
@ Spin multiplicity and 2 M_S 1 0
|
||
@ Total number of symmetries 4 (point group: C2v)
|
||
@ Reference state symmetry 1 (irrep name : A1 )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4
|
||
@ | A1 B1 B2 A2
|
||
--- | --- --- --- ---
|
||
@ Total number of orbitals 30 | 16 6 6 2
|
||
@ Number of basis functions 30 | 16 6 6 2
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 7 | 5 1 1 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
|
||
-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 )
|
||
@ 1 -112.058753388 3.03D+00 -1.12D+02 5 1 1 0
|
||
Virial theorem: -V/T = 1.997511
|
||
@ MULPOP C -0.03; O 0.03;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -112.521565304 7.71D-01 -4.63D-01 5 1 1 0
|
||
Virial theorem: -V/T = 1.973573
|
||
@ MULPOP C -0.04; O 0.04;
|
||
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -112.545290894 1.89D-01 -2.37D-02 5 1 1 0
|
||
Virial theorem: -V/T = 1.983279
|
||
@ MULPOP C -0.17; O 0.17;
|
||
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -112.547560995 7.76D-02 -2.27D-03 5 1 1 0
|
||
Virial theorem: -V/T = 1.982042
|
||
@ MULPOP C -0.13; O 0.13;
|
||
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -112.547863405 1.06D-02 -3.02D-04 5 1 1 0
|
||
Virial theorem: -V/T = 1.982603
|
||
@ MULPOP C -0.16; O 0.16;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -112.547872125 1.03D-03 -8.72D-06 5 1 1 0
|
||
Virial theorem: -V/T = 1.982544
|
||
@ MULPOP C -0.16; O 0.16;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -112.547872228 1.26D-04 -1.04D-07 5 1 1 0
|
||
Virial theorem: -V/T = 1.982551
|
||
@ MULPOP C -0.16; O 0.16;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -112.547872230 1.35D-05 -1.19D-09 5 1 1 0
|
||
Virial theorem: -V/T = 1.982551
|
||
@ MULPOP C -0.16; O 0.16;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -112.547872230 1.67D-06 -1.08D-11 5 1 1 0
|
||
Virial theorem: -V/T = 1.982551
|
||
@ MULPOP C -0.16; O 0.16;
|
||
-----------------------------------------------------------------------------
|
||
@ 10 -112.547872230 3.08D-07 -1.42D-13 5 1 1 0
|
||
|
||
@ *** DIIS converged in 10 iterations !
|
||
@ Converged SCF energy, gradient: -112.547872229671 3.08D-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 -20.65797729 -11.28256451 -1.68222530 -0.82012426 -0.51199052
|
||
0.39077066 0.66361658 0.99790202 1.34530698 1.45696124
|
||
1.91646636 2.76293642 3.00601249 3.04860471 4.24459524
|
||
6.28426307
|
||
|
||
2 B1 -0.75471582 0.25538962 0.68589758 1.18878441 1.80567102
|
||
3.67982977
|
||
|
||
3 B2 -0.75471582 0.25538962 0.68589758 1.18878441 1.80567102
|
||
3.67982977
|
||
|
||
4 A2 1.34530698 3.00601249
|
||
|
||
E(LUMO) : 0.25538962 au (symmetry 2)
|
||
- E(HOMO) : -0.51199052 au (symmetry 1)
|
||
------------------------------------------
|
||
gap : 0.76738014 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.033 0.008
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -112.547872229671
|
||
@ Nuclear repulsion: 28.235294117647
|
||
@ Electronic energy: -140.783166347318
|
||
|
||
@ Final gradient norm: 0.000000307779
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 14:39:23 2019
|
||
Host name : nazare064.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 9Oct19 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (A1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 C :s -0.0007 1.0009 -0.0535 -0.0198 -0.0062 -0.0083 -0.3319
|
||
2 C :s -0.0027 0.0121 0.4775 0.3859 0.6106 -0.0599 -1.5566
|
||
3 C :s 0.0023 -0.0006 -0.2031 -0.2079 0.2799 2.0498 2.7876
|
||
4 C :pz -0.0020 0.0086 0.3990 0.2656 -0.6514 0.1268 0.9189
|
||
5 C :pz 0.0014 -0.0028 -0.1705 -0.1514 0.1284 1.7219 -0.9192
|
||
6 C :dxx 0.0003 -0.0018 -0.0074 -0.0014 0.0060 -0.0371 -0.1564
|
||
7 C :dyy 0.0003 -0.0018 -0.0074 -0.0014 0.0060 -0.0371 -0.1564
|
||
8 C :dzz -0.0004 0.0004 0.0332 0.0139 -0.0222 0.0037 -0.1741
|
||
9 O :s 1.0013 -0.0024 -0.0245 -0.0045 0.0045 0.0737 0.0583
|
||
10 O :s 0.0087 0.0034 0.8006 -0.4454 -0.1498 -0.1456 0.1441
|
||
11 O :s -0.0041 -0.0083 -0.2542 -0.1907 0.0183 -2.2172 -0.5653
|
||
12 O :pz -0.0043 -0.0045 -0.3401 -0.8439 0.2133 -0.0411 -0.2334
|
||
13 O :pz 0.0024 0.0046 0.1621 0.1305 -0.0499 0.3669 0.5550
|
||
14 O :dxx -0.0011 -0.0005 -0.0074 -0.0087 0.0069 0.0338 0.0122
|
||
15 O :dyy -0.0011 -0.0005 -0.0074 -0.0087 0.0069 0.0338 0.0122
|
||
16 O :dzz -0.0001 0.0012 0.0258 0.0206 -0.0133 -0.0020 -0.0253
|
||
|
||
Orbital 8 9 10 11 12 13 14
|
||
1 C :s 0.7122 -0.0000 0.2699 -0.4845 0.1365 -0.0000 0.0490
|
||
2 C :s 2.6805 -0.0000 1.1771 -1.9590 -1.6073 -0.0000 -0.1420
|
||
3 C :s -1.3741 0.0000 -1.6671 -1.0336 0.0270 0.0000 0.4381
|
||
4 C :pz 0.3812 -0.0000 0.7178 -0.7484 0.6433 0.0000 -1.4781
|
||
5 C :pz -0.0181 -0.0000 -1.1497 -0.9467 0.1397 -0.0000 0.5703
|
||
6 C :dxx 0.0190 -0.4823 0.3244 0.0507 0.8251 0.1893 0.2280
|
||
7 C :dyy 0.0190 0.4823 0.3244 0.0507 0.8251 -0.1893 0.2280
|
||
8 C :dzz 0.1585 0.0000 -0.4947 -0.0361 0.9332 0.0000 -0.8655
|
||
9 O :s -0.0316 -0.0000 -0.0023 -0.7344 0.0357 -0.0000 0.9408
|
||
10 O :s -0.2652 -0.0000 -0.4212 -2.7676 0.2263 -0.0000 3.5287
|
||
11 O :s -0.9474 0.0000 1.2423 6.4074 -1.9397 0.0000 -2.8078
|
||
12 O :pz -0.7124 0.0000 0.3199 -0.6462 -0.1129 0.0000 -1.3126
|
||
13 O :pz 2.1038 -0.0000 0.2181 -0.6197 0.9851 -0.0000 1.2322
|
||
14 O :dxx -0.0301 -0.0561 -0.0466 -0.0706 0.0039 -0.5151 0.1875
|
||
15 O :dyy -0.0301 0.0561 -0.0466 -0.0706 0.0039 0.5151 0.1875
|
||
16 O :dzz -0.0001 -0.0000 0.0436 -0.2698 0.0722 -0.0000 -0.1874
|
||
|
||
Orbital 15
|
||
1 C :s 1.3915
|
||
2 C :s 4.9436
|
||
3 C :s -1.7316
|
||
4 C :pz 2.6537
|
||
5 C :pz -0.7923
|
||
6 C :dxx -0.1839
|
||
7 C :dyy -0.1839
|
||
8 C :dzz 0.2608
|
||
9 O :s -0.1000
|
||
10 O :s -0.5389
|
||
11 O :s -2.7753
|
||
12 O :pz 1.2993
|
||
13 O :pz 0.8372
|
||
14 O :dxx 0.3772
|
||
15 O :dyy 0.3772
|
||
16 O :dzz -0.7223
|
||
|
||
Molecular orbitals for symmetry species 2 (B1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6
|
||
1 C :px 0.5139 -0.4800 1.5590 0.2068 0.1551 1.0528
|
||
2 C :px -0.1525 -0.8086 -1.5213 -0.9765 0.1623 -0.2164
|
||
3 C :dxz 0.0668 -0.0021 -0.0039 -0.4802 1.1247 0.8601
|
||
4 O :px 0.8043 0.5030 -0.0418 -1.1458 -0.9670 -0.3444
|
||
5 O :px -0.0838 0.4255 -0.2501 2.1169 0.2213 -0.5674
|
||
6 O :dxz -0.0424 0.0001 -0.0752 -0.0227 -0.0837 1.2603
|
||
|
||
Molecular orbitals for symmetry species 3 (B2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6
|
||
1 C :py 0.5139 -0.4800 1.5590 0.2068 0.1551 1.0528
|
||
2 C :py -0.1525 -0.8086 -1.5213 -0.9765 0.1623 -0.2164
|
||
3 C :dyz 0.0668 -0.0021 -0.0039 -0.4802 1.1247 0.8601
|
||
4 O :py 0.8043 0.5030 -0.0418 -1.1458 -0.9670 -0.3444
|
||
5 O :py -0.0838 0.4255 -0.2501 2.1169 0.2213 -0.5674
|
||
6 O :dyz -0.0424 0.0001 -0.0752 -0.0227 -0.0837 1.2603
|
||
|
||
Molecular orbitals for symmetry species 4 (A2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2
|
||
1 C :dxy -0.9647 -0.3787
|
||
2 O :dxy -0.1121 1.0303
|
||
|
||
Total CPU time used in SIRIUS : 0.06 seconds
|
||
Total wall time used in SIRIUS : 0.02 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 14:39:23 2019
|
||
Host name : nazare064.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
NOTE: 1 warnings have been issued.
|
||
Check output, result, and error files for "WARNING".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
I am freezing!
|
||
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -20.6580
|
||
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.2826
|
||
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 : 43
|
||
Number of t2 amplitudes : 1894
|
||
Total number of amplitudes in ccsd : 1937
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -112.8011495898674212
|
||
Iter. 1: Coupled cluster CC2 energy : -112.8010669454113923
|
||
Iter. 2: Coupled cluster CC2 energy : -112.8030188121115174
|
||
Iter. 3: Coupled cluster CC2 energy : -112.8033401681279315
|
||
Iter. 4: Coupled cluster CC2 energy : -112.8033102906428695
|
||
Iter. 5: Coupled cluster CC2 energy : -112.8033091252377176
|
||
Iter. 6: Coupled cluster CC2 energy : -112.8033097499240256
|
||
Iter. 7: Coupled cluster CC2 energy : -112.8033096942529028
|
||
Iter. 8: Coupled cluster CC2 energy : -112.8033096839445193
|
||
Iter. 9: Coupled cluster CC2 energy : -112.8033096855864557
|
||
|
||
CC2 energy converged to within 0.10D-07 is -112.803309685586
|
||
Final 2-norm of the CC vector function: 1.63527596D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -112.5478722297
|
||
|
||
Total MP2 energy: -112.8011495899
|
||
|
||
Total CC2 energy: -112.8033096856
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 1937
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 23
|
||
Start vector guessed from diagonal
|
||
... selected element no. 34
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5831222510 15.8675636131
|
||
2 0.6027538992 16.4017679351
|
||
3 0.7381069467 20.0849117137
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -112.220187434596440
|
||
@@ 1 2 -112.200555786390240
|
||
@@ 1 3 -112.065202738921315
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8676 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9779 %
|
||
|
||
Double Excitation Contribution : 3.0221 %
|
||
|
||
||T1||/||T2|| : 5.6648
|
||
|
||
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 | 23 | | 0.972341 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.092100 |
|
||
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.052281 |
|
||
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | 0.054843 |
|
||
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.052281 |
|
||
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | 0.054843 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
Printed all single excitations greater than 0.196955
|
||
|
||
Printed all double excitations greater than 0.034768
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4018 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8759 %
|
||
|
||
Double Excitation Contribution : 2.1241 %
|
||
|
||
||T1||/||T2|| : 6.7881
|
||
|
||
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 | 34 | | -0.684770 |
|
||
| 3 3 | 1 1 | 39 | | 0.684770 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.046008 |
|
||
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.046008 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9706
|
||
|
||
Printed all single excitations greater than 0.197864
|
||
|
||
Printed all double excitations greater than 0.029149
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0849 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9046 %
|
||
|
||
Double Excitation Contribution : 3.0954 %
|
||
|
||
||T1||/||T2|| : 5.5952
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 12 | | -0.355368 |
|
||
| 1 1 | 2 3 | 24 | | -0.257189 |
|
||
| 2 2 | 1 1 | 34 | | 0.607159 |
|
||
| 3 3 | 1 1 | 39 | | 0.607159 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.048440 |
|
||
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | 0.078807 |
|
||
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.048440 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9699
|
||
|
||
Printed all single excitations greater than 0.196880
|
||
|
||
Printed all double excitations greater than 0.035187
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3831
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 23
|
||
Start vector guessed from diagonal
|
||
... selected element no. 34
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5233340686 14.2406444112
|
||
2 0.5543231274 15.0838995953
|
||
3 0.5607565025 15.2589606387
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -112.279975616974525
|
||
@@ 1 2 -112.248986558219443
|
||
@@ 1 3 -112.242553183050816
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2406 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4323 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2480 % / 0.3197 %
|
||
|
||
||T1||/||T2|| : 13.2347
|
||
|
||
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 | 34 | | 0.665035 |
|
||
| 3 3 | 1 1 | 39 | | 0.665035 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | 0.029092 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9410
|
||
|
||
|
||
Printed all single excitations greater than 0.199432
|
||
|
||
|
||
Printed all double excitations greater than 0.015069
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0839 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1779 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2086 % / 0.6135 %
|
||
|
||
||T1||/||T2|| : 10.9835
|
||
|
||
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 | 23 | | 0.971991 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.032961 |
|
||
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.025086 |
|
||
| 2 1 2 1 | 2 1 1 3 | 35 23 | (+) 618 | 0.018939 |
|
||
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | 0.026740 |
|
||
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.025086 |
|
||
| 3 1 3 1 | 2 1 1 3 | 40 23 | (+) 803 | 0.018939 |
|
||
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | 0.026740 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
|
||
Printed all single excitations greater than 0.199176
|
||
|
||
|
||
Printed all double excitations greater than 0.018134
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2590 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3584 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1575 % / 0.4841 %
|
||
|
||
||T1||/||T2|| : 12.4445
|
||
|
||
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 | 34 | | 0.682459 |
|
||
| 3 3 | 1 1 | 39 | | -0.682459 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | 0.035316 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9658
|
||
|
||
|
||
Printed all single excitations greater than 0.199357
|
||
|
||
|
||
Printed all double excitations greater than 0.016020
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1680
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4245080150 11.5514506974
|
||
2 0.6378684632 17.3572838262
|
||
3 0.7738117434 21.0564886568
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -112.378801670547048
|
||
@@ 2 2 -112.165441222435064
|
||
@@ 2 3 -112.029497942149675
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5515 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1142 %
|
||
|
||
Double Excitation Contribution : 2.8858 %
|
||
|
||
||T1||/||T2|| : 5.8010
|
||
|
||
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 | 11 | | 0.962999 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.035746 |
|
||
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.053991 |
|
||
| 2 1 1 1 | 4 6 2 2 | 9 17 | 457 | -0.041063 |
|
||
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.063951 |
|
||
| 1 1 2 1 | 2 6 1 2 | 17 17 | 465 | 0.034022 |
|
||
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.047242 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9699
|
||
|
||
Printed all single excitations greater than 0.197093
|
||
|
||
Printed all double excitations greater than 0.033975
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3573 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4481 %
|
||
|
||
Double Excitation Contribution : 4.5519 %
|
||
|
||
||T1||/||T2|| : 4.5792
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 6 | | 0.949892 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.089068 |
|
||
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.107349 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9601
|
||
|
||
Printed all single excitations greater than 0.195395
|
||
|
||
Printed all double excitations greater than 0.042670
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.0565 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9199 %
|
||
|
||
Double Excitation Contribution : 2.0801 %
|
||
|
||
||T1||/||T2|| : 6.8611
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 3 | 12 | | 0.971091 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.091287 |
|
||
| 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.031675 |
|
||
| 1 1 2 1 | 9 7 1 2 | 24 18 | 500 | -0.033264 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
Printed all single excitations greater than 0.197909
|
||
|
||
Printed all double excitations greater than 0.028845
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3332
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3228949480 8.7864184887
|
||
2 0.5872089128 15.9787673387
|
||
3 0.7359015813 20.0249006708
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -112.480414737616030
|
||
@@ 2 2 -112.216100772750480
|
||
@@ 2 3 -112.067408104236947
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7864 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4914 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1236 % / 0.3850 %
|
||
|
||
||T1||/||T2|| : 13.9868
|
||
|
||
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 | 11 | | 0.970656 |
|
||
| 2 1 | 2 3 | 12 | | -0.204440 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.020750 |
|
||
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.022299 |
|
||
| 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | -0.014711 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9925
|
||
|
||
|
||
Printed all single excitations greater than 0.199491
|
||
|
||
|
||
Printed all double excitations greater than 0.014263
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9788 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7063 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3898 % / 0.9039 %
|
||
|
||
||T1||/||T2|| : 8.7349
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 6 | | 0.964458 |
|
||
| 2 1 | 2 2 | 7 | | -0.206745 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.035083 |
|
||
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.043821 |
|
||
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.036974 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9887
|
||
|
||
|
||
Printed all single excitations greater than 0.198702
|
||
|
||
|
||
Printed all double excitations greater than 0.022748
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0249 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5490 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1164 % / 0.3347 %
|
||
|
||
||T1||/||T2|| : 14.8567
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 3 | 12 | | 0.959824 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 2 6 1 2 | 17 17 | (+) 465 | 0.017501 |
|
||
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.024384 |
|
||
| 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | -0.014432 |
|
||
| 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | 0.016244 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9605
|
||
|
||
|
||
Printed all single excitations greater than 0.199548
|
||
|
||
|
||
Printed all double excitations greater than 0.013432
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1680
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no. 18
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4245080150 11.5514506974
|
||
2 0.6378684632 17.3572838262
|
||
3 0.7738117434 21.0564886568
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -112.378801670547062
|
||
@@ 3 2 -112.165441222435078
|
||
@@ 3 3 -112.029497942149689
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5515 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1142 %
|
||
|
||
Double Excitation Contribution : 2.8858 %
|
||
|
||
||T1||/||T2|| : 5.8010
|
||
|
||
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 | 11 | | 0.962999 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.035746 |
|
||
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.053991 |
|
||
| 3 1 1 1 | 4 6 2 2 | 9 17 | 457 | -0.041063 |
|
||
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.047242 |
|
||
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.063951 |
|
||
| 1 1 3 1 | 5 6 1 2 | 22 17 | 470 | 0.034022 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9699
|
||
|
||
Printed all single excitations greater than 0.197093
|
||
|
||
Printed all double excitations greater than 0.033975
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3573 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4481 %
|
||
|
||
Double Excitation Contribution : 4.5519 %
|
||
|
||
||T1||/||T2|| : 4.5792
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 6 | | 0.949892 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.107349 |
|
||
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.089068 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9601
|
||
|
||
Printed all single excitations greater than 0.195395
|
||
|
||
Printed all double excitations greater than 0.042670
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.0565 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9199 %
|
||
|
||
Double Excitation Contribution : 2.0801 %
|
||
|
||
||T1||/||T2|| : 6.8611
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 3 | 12 | | 0.971091 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.091287 |
|
||
| 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.031675 |
|
||
| 1 1 3 1 | 7 7 1 2 | 24 18 | 500 | -0.033264 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
Printed all single excitations greater than 0.197909
|
||
|
||
Printed all double excitations greater than 0.028845
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3332
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no. 18
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3228949480 8.7864184887
|
||
2 0.5872089128 15.9787673387
|
||
3 0.7359015813 20.0249006708
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -112.480414737616044
|
||
@@ 3 2 -112.216100772750480
|
||
@@ 3 3 -112.067408104236961
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7864 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4914 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1236 % / 0.3850 %
|
||
|
||
||T1||/||T2|| : 13.9868
|
||
|
||
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 | 11 | | 0.970656 |
|
||
| 3 1 | 2 3 | 12 | | -0.204440 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.020750 |
|
||
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.022299 |
|
||
| 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.014711 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9925
|
||
|
||
|
||
Printed all single excitations greater than 0.199491
|
||
|
||
|
||
Printed all double excitations greater than 0.014263
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9788 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7063 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3898 % / 0.9039 %
|
||
|
||
||T1||/||T2|| : 8.7349
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 6 | | 0.964458 |
|
||
| 3 1 | 2 2 | 7 | | -0.206745 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.036974 |
|
||
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.043821 |
|
||
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.035083 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9887
|
||
|
||
|
||
Printed all single excitations greater than 0.198702
|
||
|
||
|
||
Printed all double excitations greater than 0.022748
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0249 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5490 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1164 % / 0.3347 %
|
||
|
||
||T1||/||T2|| : 14.8567
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 3 | 12 | | 0.959824 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.014432 |
|
||
| 1 1 3 1 | 5 6 1 2 | 22 17 | (+) 470 | 0.017501 |
|
||
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | -0.024384 |
|
||
| 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | 0.016244 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9605
|
||
|
||
|
||
Printed all single excitations greater than 0.199548
|
||
|
||
|
||
Printed all double excitations greater than 0.013432
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1488
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 12
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 13
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5929232606 16.1342626524
|
||
2 0.6027539010 16.4017679849
|
||
3 0.9961198072 27.1057987919
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -112.210386424943181
|
||
@@ 4 2 -112.200555784558034
|
||
@@ 4 3 -111.807189878423102
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1343 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7301 %
|
||
|
||
Double Excitation Contribution : 2.2699 %
|
||
|
||
||T1||/||T2|| : 6.5616
|
||
|
||
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 | 12 | | 0.681630 |
|
||
| 3 2 | 1 1 | 7 | | -0.681630 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.040820 |
|
||
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.040820 |
|
||
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.040823 |
|
||
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.040823 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9674
|
||
|
||
Printed all single excitations greater than 0.197717
|
||
|
||
Printed all double excitations greater than 0.030132
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4018 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2560 %
|
||
|
||
Double Excitation Contribution : 2.7440 %
|
||
|
||
||T1||/||T2|| : 5.9534
|
||
|
||
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 | 12 | | 0.682581 |
|
||
| 3 2 | 1 1 | 7 | | 0.682615 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.041090 |
|
||
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.048275 |
|
||
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.043447 |
|
||
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.043445 |
|
||
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.048273 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9706
|
||
|
||
Printed all single excitations greater than 0.197237
|
||
|
||
Printed all double excitations greater than 0.033130
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.1058 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2236 %
|
||
|
||
Double Excitation Contribution : 3.7764 %
|
||
|
||
||T1||/||T2|| : 5.0478
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 1 | 13 | | 0.682313 |
|
||
| 3 2 | 2 1 | 8 | | 0.682386 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 11 2 2 | 4 22 | 1124 | 0.055045 |
|
||
| 2 1 3 1 | 4 10 1 2 | 15 21 | 1119 | 0.057109 |
|
||
| 4 2 1 2 | 2 2 3 1 | 6 35 | 1334 | 0.055040 |
|
||
| 3 2 2 2 | 5 2 1 1 | 11 35 | 1339 | 0.057102 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9715
|
||
|
||
Printed all single excitations greater than 0.196187
|
||
|
||
Printed all double excitations greater than 0.038866
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2960
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 12
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 13
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5607566417 15.2589644243
|
||
2 0.5908179052 16.0769730178
|
||
3 0.9814746150 26.7072828423
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -112.242553043935402
|
||
@@ 4 2 -112.212491780340329
|
||
@@ 4 3 -111.821835070542221
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2590 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3584 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1575 % / 0.4841 %
|
||
|
||
||T1||/||T2|| : 12.4446
|
||
|
||
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 | 12 | | 0.682465 |
|
||
| 3 2 | 1 1 | 7 | | 0.682452 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.018857 |
|
||
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.016450 |
|
||
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | -0.016451 |
|
||
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.018858 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9658
|
||
|
||
|
||
Printed all single excitations greater than 0.199357
|
||
|
||
|
||
Printed all double excitations greater than 0.016020
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0770 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1765 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1845 % / 0.6390 %
|
||
|
||
||T1||/||T2|| : 10.9744
|
||
|
||
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 | 12 | | 0.686512 |
|
||
| 3 2 | 1 1 | 7 | | -0.686510 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.020087 |
|
||
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.022950 |
|
||
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.022951 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9716
|
||
|
||
|
||
Printed all single excitations greater than 0.199175
|
||
|
||
|
||
Printed all double excitations greater than 0.018149
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.7073 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9530 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2257 % / 0.8213 %
|
||
|
||
||T1||/||T2|| : 9.7215
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 1 | 13 | | 0.687277 |
|
||
| 3 2 | 2 1 | 8 | | 0.687350 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 11 2 2 | 4 22 | (-) 1124 | -0.025577 |
|
||
| 2 1 3 1 | 4 10 1 2 | 15 21 | (-) 1119 | -0.026626 |
|
||
| 4 2 1 2 | 2 2 3 1 | 6 35 | (-) 1334 | -0.025575 |
|
||
| 3 2 2 2 | 5 2 1 1 | 11 35 | (-) 1339 | -0.026623 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
|
||
Printed all single excitations greater than 0.198950
|
||
|
||
|
||
Printed all double excitations greater than 0.020465
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 43
|
||
Number of t2 amplitudes : 1894
|
||
Total number of amplitudes in ccsd : 1937
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -112.8033096855864557
|
||
Iter. 1: Coupled cluster CCSD energy : -112.8086451879887164
|
||
Iter. 2: Coupled cluster CCSD energy : -112.8139456385434585
|
||
Iter. 3: Coupled cluster CCSD energy : -112.8139503013390055
|
||
Iter. 4: Coupled cluster CCSD energy : -112.8139828570482877
|
||
Iter. 5: Coupled cluster CCSD energy : -112.8139927441914807
|
||
Iter. 6: Coupled cluster CCSD energy : -112.8139912982690731
|
||
Iter. 7: Coupled cluster CCSD energy : -112.8139915187167759
|
||
Iter. 8: Coupled cluster CCSD energy : -112.8139915409191758
|
||
Iter. 9: Coupled cluster CCSD energy : -112.8139915197517951
|
||
Iter. 10: Coupled cluster CCSD energy : -112.8139915121970205
|
||
|
||
CCSD energy converged to within 0.10D-07 is -112.813991512197
|
||
Final 2-norm of the CC vector function: 1.82982745D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -112.5478722297
|
||
|
||
Total RSTAR energy: -112.8033096856
|
||
|
||
Total CCSD energy: -112.8139915122
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 1937
|
||
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 0.5787074735 15.7474314076
|
||
2 0.5917853175 16.1032976434
|
||
3 0.7367265739 20.0473498606
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -112.235284038659955
|
||
@@ 1 2 -112.222206194732181
|
||
@@ 1 3 -112.077264938276315
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7474 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9022 %
|
||
|
||
Double Excitation Contribution : 5.0978 %
|
||
|
||
||T1||/||T2|| : 4.3147
|
||
|
||
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 | 23 | | 0.962210 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.117400 |
|
||
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.066858 |
|
||
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | 0.070600 |
|
||
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.066858 |
|
||
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | 0.070600 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9791
|
||
|
||
Printed all single excitations greater than 0.194836
|
||
|
||
Printed all double excitations greater than 0.045157
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1033 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8013 %
|
||
|
||
Double Excitation Contribution : 4.1987 %
|
||
|
||
||T1||/||T2|| : 4.7767
|
||
|
||
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 | 34 | | -0.675855 |
|
||
| 3 3 | 1 1 | 39 | | 0.675855 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.059932 |
|
||
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.059932 |
|
||
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.063571 |
|
||
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.063571 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9638
|
||
|
||
Printed all single excitations greater than 0.195756
|
||
|
||
Printed all double excitations greater than 0.040981
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0473 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0991 %
|
||
|
||
Double Excitation Contribution : 4.9009 %
|
||
|
||
||T1||/||T2|| : 4.4050
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 12 | | -0.355088 |
|
||
| 1 1 | 2 3 | 24 | | -0.275209 |
|
||
| 2 2 | 1 1 | 34 | | 0.595476 |
|
||
| 3 3 | 1 1 | 39 | | 0.595476 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.055017 |
|
||
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | 0.069722 |
|
||
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.055017 |
|
||
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.059433 |
|
||
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.057139 |
|
||
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.059433 |
|
||
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.057139 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9672
|
||
|
||
Printed all single excitations greater than 0.195038
|
||
|
||
Printed all double excitations greater than 0.044276
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3831
|
||
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 0.5171887783 14.0734225559
|
||
2 0.5507038058 14.9854128443
|
||
3 0.5557387334 15.1224201936
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -112.296802733877044
|
||
@@ 1 2 -112.263287706439982
|
||
@@ 1 3 -112.258252778846810
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0734 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2854 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2793 % / 0.4353 %
|
||
|
||
||T1||/||T2|| : 11.7873
|
||
|
||
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 | 34 | | 0.669806 |
|
||
| 3 3 | 1 1 | 39 | | 0.669806 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | 0.031893 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9478
|
||
|
||
|
||
Printed all single excitations greater than 0.199284
|
||
|
||
|
||
Printed all double excitations greater than 0.016907
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9854 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7030 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1853 % / 1.1117 %
|
||
|
||
||T1||/||T2|| : 8.7235
|
||
|
||
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 | 23 | | 0.981031 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.043571 |
|
||
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.033967 |
|
||
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | 0.035761 |
|
||
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.033967 |
|
||
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | 0.035761 |
|
||
| 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | 0.025106 |
|
||
| 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | 0.025106 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.198699
|
||
|
||
|
||
Printed all double excitations greater than 0.022777
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1224 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1616 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1395 % / 0.6989 %
|
||
|
||
||T1||/||T2|| : 10.8751
|
||
|
||
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 | 34 | | 0.680830 |
|
||
| 3 3 | 1 1 | 39 | | -0.680830 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | 0.041783 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9637
|
||
|
||
|
||
Printed all single excitations greater than 0.199160
|
||
|
||
|
||
Printed all double excitations greater than 0.018313
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1680
|
||
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 0.4198138929 11.4237171375
|
||
2 0.6374705893 17.3464571285
|
||
3 0.7666116439 20.8605639821
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -112.394177619255913
|
||
@@ 2 2 -112.176520922878879
|
||
@@ 2 3 -112.047379868292950
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4237 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9802 %
|
||
|
||
Double Excitation Contribution : 5.0198 %
|
||
|
||
||T1||/||T2|| : 4.3499
|
||
|
||
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 | 11 | | 0.954253 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.070927 |
|
||
| 2 1 1 1 | 4 6 2 2 | 9 17 | 457 | -0.053195 |
|
||
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.102546 |
|
||
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.060835 |
|
||
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | -0.046182 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9669
|
||
|
||
Printed all single excitations greater than 0.194916
|
||
|
||
Printed all double excitations greater than 0.044810
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3465 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7554 %
|
||
|
||
Double Excitation Contribution : 6.2446 %
|
||
|
||
||T1||/||T2|| : 3.8748
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 6 | | 0.941241 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.087297 |
|
||
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.121964 |
|
||
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.070898 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9557
|
||
|
||
Printed all single excitations greater than 0.193655
|
||
|
||
Printed all double excitations greater than 0.049978
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8606 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0839 %
|
||
|
||
Double Excitation Contribution : 4.9161 %
|
||
|
||
||T1||/||T2|| : 4.3979
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 3 | 12 | | 0.956466 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.160454 |
|
||
| 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.056250 |
|
||
| 1 1 2 1 | 9 7 1 2 | 24 18 | 500 | -0.048314 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
Printed all single excitations greater than 0.195022
|
||
|
||
Printed all double excitations greater than 0.044344
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3332
|
||
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 0.3230781919 8.7914048107
|
||
2 0.5878020561 15.9949075885
|
||
3 0.7307191873 19.8838805540
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -112.490913320258699
|
||
@@ 2 2 -112.226189456077094
|
||
@@ 2 3 -112.083272324940637
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7914 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2212 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1190 % / 0.6598 %
|
||
|
||
||T1||/||T2|| : 11.2874
|
||
|
||
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 | 11 | | 0.969481 |
|
||
| 2 1 | 2 3 | 12 | | -0.203508 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.028766 |
|
||
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.032918 |
|
||
| 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | -0.019481 |
|
||
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.022135 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9920
|
||
|
||
|
||
Printed all single excitations greater than 0.199220
|
||
|
||
|
||
Printed all double excitations greater than 0.017650
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9949 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5738 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3082 % / 1.1180 %
|
||
|
||
||T1||/||T2|| : 8.3137
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 6 | | 0.961010 |
|
||
| 2 1 | 2 2 | 7 | | -0.216766 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.030968 |
|
||
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.046754 |
|
||
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.036469 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9874
|
||
|
||
|
||
Printed all single excitations greater than 0.198569
|
||
|
||
|
||
Printed all double excitations greater than 0.023885
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8839 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9876 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1562 % / 0.8562 %
|
||
|
||
||T1||/||T2|| : 9.8880
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 3 | 12 | | 0.962558 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 2 6 1 2 | 17 17 | (+) 465 | 0.021340 |
|
||
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.049408 |
|
||
| 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | -0.023537 |
|
||
| 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | 0.027535 |
|
||
| 3 1 2 3 | 5 5 1 1 | 11 22 | (-) 1551 | 0.025769 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9651
|
||
|
||
|
||
Printed all single excitations greater than 0.198985
|
||
|
||
|
||
Printed all double excitations greater than 0.020124
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1680
|
||
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 0.4198138929 11.4237171375
|
||
2 0.6374705893 17.3464571285
|
||
3 0.7666116439 20.8605639821
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -112.394177619255899
|
||
@@ 3 2 -112.176520922878865
|
||
@@ 3 3 -112.047379868292964
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4237 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9802 %
|
||
|
||
Double Excitation Contribution : 5.0198 %
|
||
|
||
||T1||/||T2|| : 4.3499
|
||
|
||
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 | 11 | | 0.954253 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.070927 |
|
||
| 3 1 1 1 | 4 6 2 2 | 9 17 | 457 | -0.053195 |
|
||
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.060835 |
|
||
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.102546 |
|
||
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.046182 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9669
|
||
|
||
Printed all single excitations greater than 0.194916
|
||
|
||
Printed all double excitations greater than 0.044810
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3465 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7554 %
|
||
|
||
Double Excitation Contribution : 6.2446 %
|
||
|
||
||T1||/||T2|| : 3.8748
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 6 | | 0.941241 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.121964 |
|
||
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.087297 |
|
||
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.070898 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9557
|
||
|
||
Printed all single excitations greater than 0.193655
|
||
|
||
Printed all double excitations greater than 0.049978
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8606 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0839 %
|
||
|
||
Double Excitation Contribution : 4.9161 %
|
||
|
||
||T1||/||T2|| : 4.3979
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 3 | 12 | | 0.956466 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.160454 |
|
||
| 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.056250 |
|
||
| 1 1 3 1 | 7 7 1 2 | 24 18 | 500 | -0.048314 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
Printed all single excitations greater than 0.195022
|
||
|
||
Printed all double excitations greater than 0.044344
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3332
|
||
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 0.3230781919 8.7914048107
|
||
2 0.5878020561 15.9949075885
|
||
3 0.7307191873 19.8838805540
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -112.490913320258684
|
||
@@ 3 2 -112.226189456077080
|
||
@@ 3 3 -112.083272324940651
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7914 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2212 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1190 % / 0.6598 %
|
||
|
||
||T1||/||T2|| : 11.2874
|
||
|
||
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 | 11 | | 0.969481 |
|
||
| 3 1 | 2 3 | 12 | | -0.203508 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.028766 |
|
||
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.032918 |
|
||
| 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.019481 |
|
||
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.022135 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9920
|
||
|
||
|
||
Printed all single excitations greater than 0.199220
|
||
|
||
|
||
Printed all double excitations greater than 0.017650
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9949 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5738 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3082 % / 1.1180 %
|
||
|
||
||T1||/||T2|| : 8.3137
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 6 | | 0.961010 |
|
||
| 3 1 | 2 2 | 7 | | -0.216766 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.036469 |
|
||
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.046754 |
|
||
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.030968 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9874
|
||
|
||
|
||
Printed all single excitations greater than 0.198569
|
||
|
||
|
||
Printed all double excitations greater than 0.023885
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8839 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9876 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1562 % / 0.8562 %
|
||
|
||
||T1||/||T2|| : 9.8880
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 3 | 12 | | 0.962558 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.023537 |
|
||
| 1 1 3 1 | 5 6 1 2 | 22 17 | (+) 470 | 0.021340 |
|
||
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | -0.049408 |
|
||
| 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | 0.027535 |
|
||
| 2 2 3 1 | 4 3 1 3 | 15 13 | (-) 1411 | 0.025769 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9651
|
||
|
||
|
||
Printed all single excitations greater than 0.198985
|
||
|
||
|
||
Printed all double excitations greater than 0.020124
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1488
|
||
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 0.5883652108 16.0102318058
|
||
2 0.5917847356 16.1032818114
|
||
3 0.9431605452 25.6647039668
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -112.225626301436890
|
||
@@ 4 2 -112.222206776547125
|
||
@@ 4 3 -111.870830967007564
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0102 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7198 %
|
||
|
||
Double Excitation Contribution : 3.2802 %
|
||
|
||
||T1||/||T2|| : 5.4301
|
||
|
||
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 | 12 | | 0.676992 |
|
||
| 3 2 | 1 1 | 7 | | -0.676992 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.050622 |
|
||
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.050622 |
|
||
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.050622 |
|
||
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.050622 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9628
|
||
|
||
Printed all single excitations greater than 0.196692
|
||
|
||
Printed all double excitations greater than 0.036223
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1033 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2056 %
|
||
|
||
Double Excitation Contribution : 5.7944 %
|
||
|
||
||T1||/||T2|| : 4.0321
|
||
|
||
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 | 12 | | 0.670204 |
|
||
| 3 2 | 1 1 | 7 | | 0.670204 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.126081 |
|
||
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.063675 |
|
||
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.055192 |
|
||
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.055192 |
|
||
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.063675 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9636
|
||
|
||
Printed all single excitations greater than 0.194119
|
||
|
||
Printed all double excitations greater than 0.048143
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.6647 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.4633 %
|
||
|
||
Double Excitation Contribution : 96.5367 %
|
||
|
||
||T1||/||T2|| : 0.1894
|
||
|
||
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 | 12 | | 0.077620 |
|
||
| 3 2 | 1 1 | 7 | | 0.077620 |
|
||
| 4 1 | 1 2 | 3 | | -0.038798 |
|
||
| 4 1 | 1 3 | 5 | | 0.143808 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 2 | 11 6 | 151 | -0.266321 |
|
||
| 3 2 1 1 | 1 1 2 3 | 6 11 | 286 | -0.266321 |
|
||
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.823336 |
|
||
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.218566 |
|
||
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.218566 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
Printed all single excitations greater than 0.037220
|
||
|
||
Printed all double excitations greater than 0.196506
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2960
|
||
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 0.5557374614 15.1223855814
|
||
2 0.5794240574 15.7669306474
|
||
3 0.9076721833 24.6990165159
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -112.258254050821108
|
||
@@ 4 2 -112.234567454760082
|
||
@@ 4 3 -111.906319328916396
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1224 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1615 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1395 % / 0.6990 %
|
||
|
||
||T1||/||T2|| : 10.8750
|
||
|
||
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 | 12 | | 0.680828 |
|
||
| 3 2 | 1 1 | 7 | | 0.680828 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.024012 |
|
||
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.024012 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9634
|
||
|
||
|
||
Printed all single excitations greater than 0.199160
|
||
|
||
|
||
Printed all double excitations greater than 0.018313
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7669 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3939 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1643 % / 1.4418 %
|
||
|
||
||T1||/||T2|| : 7.8270
|
||
|
||
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 | 12 | | 0.682463 |
|
||
| 3 2 | 1 1 | 7 | | -0.682463 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.066199 |
|
||
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.030624 |
|
||
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.030624 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9684
|
||
|
||
|
||
Printed all single excitations greater than 0.198387
|
||
|
||
|
||
Printed all double excitations greater than 0.025346
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.6990 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.3375 %
|
||
|
||
Double Excitation Contribution (+/-): 6.3976 % / 89.2649 %
|
||
|
||
||T1||/||T2|| : 0.2129
|
||
|
||
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 | 12 | | 0.138820 |
|
||
| 2 3 | 2 1 | 13 | | -0.042978 |
|
||
| 3 2 | 1 1 | 7 | | -0.138820 |
|
||
| 3 2 | 2 1 | 8 | | 0.042978 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 2 | 11 6 | (-) 151 | -0.302194 |
|
||
| 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | 0.224589 |
|
||
| 3 2 1 1 | 1 1 2 3 | 6 11 | (-) 286 | -0.302193 |
|
||
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.755982 |
|
||
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.202216 |
|
||
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.202216 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9636
|
||
|
||
|
||
Printed all single excitations greater than 0.041653
|
||
|
||
|
||
Printed all double excitations greater than 0.195614
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 43
|
||
Number of t2 amplitudes : 1894
|
||
Total number of amplitudes in ccsd : 1937
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -112.8139915121970205
|
||
Iter. 1: Coupled cluster CC3 energy : -112.8204780897860786
|
||
Iter. 2: Coupled cluster CC3 energy : -112.8204249314789962
|
||
Iter. 3: Coupled cluster CC3 energy : -112.8206261070839673
|
||
Iter. 4: Coupled cluster CC3 energy : -112.8206521412048602
|
||
Iter. 5: Coupled cluster CC3 energy : -112.8206497150788721
|
||
Iter. 6: Coupled cluster CC3 energy : -112.8206500764451334
|
||
Iter. 7: Coupled cluster CC3 energy : -112.8206500592705908
|
||
Iter. 8: Coupled cluster CC3 energy : -112.8206500597627553
|
||
|
||
CC3 energy converged to within 0.10D-07 is -112.820650059763
|
||
Final 2-norm of the CC vector function: 4.94651614D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -112.5478722297
|
||
|
||
Total RSTAR energy: -112.8139915122
|
||
|
||
Total CC3 energy: -112.8206500598
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 1937
|
||
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= 0.736727
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5756634511 15.6645993442
|
||
2 0.5894022376 16.0384507418
|
||
3 0.7332804217 19.9535752875
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -112.244986608637362
|
||
@@ 1 2 -112.231247822153946
|
||
@@ 1 3 -112.087369638099418
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6646 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1068 %
|
||
|
||
Double Excitation Contribution : 5.8932 %
|
||
|
||
||T1||/||T2|| : 3.9961
|
||
|
||
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 | 23 | | 0.958617 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.123864 |
|
||
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.074102 |
|
||
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | 0.076011 |
|
||
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.074102 |
|
||
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | 0.076011 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
Printed all single excitations greater than 0.194017
|
||
|
||
Printed all double excitations greater than 0.048552
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0385 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9333 %
|
||
|
||
Double Excitation Contribution : 5.0667 %
|
||
|
||
||T1||/||T2|| : 4.3286
|
||
|
||
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 | 34 | | -0.672925 |
|
||
| 3 3 | 1 1 | 39 | | 0.672925 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.065271 |
|
||
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.065271 |
|
||
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.078563 |
|
||
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.078563 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9626
|
||
|
||
Printed all single excitations greater than 0.194867
|
||
|
||
Printed all double excitations greater than 0.045019
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9536 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6494 %
|
||
|
||
Double Excitation Contribution : 6.3506 %
|
||
|
||
||T1||/||T2|| : 3.8401
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 12 | | -0.325933 |
|
||
| 1 1 | 2 3 | 24 | | -0.269426 |
|
||
| 2 2 | 1 1 | 34 | | 0.599031 |
|
||
| 3 3 | 1 1 | 39 | | 0.599031 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.062854 |
|
||
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | 0.082014 |
|
||
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.062854 |
|
||
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.079551 |
|
||
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.065554 |
|
||
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.079551 |
|
||
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.065554 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9656
|
||
|
||
Printed all single excitations greater than 0.193545
|
||
|
||
Printed all double excitations greater than 0.050401
|
||
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= 0.733280
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.575669 15.664750
|
||
2 0.589406 16.038545
|
||
3 0.733277 19.953494
|
||
|
||
Converged root to diff. 0.000003 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -112.087372635648563
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6648 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1068 %
|
||
|
||
Double Excitation Contribution : 5.8932 %
|
||
|
||
||T1||/||T2|| : 3.9961
|
||
|
||
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 | 23 | | 0.958616 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.123864 |
|
||
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.074102 |
|
||
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | 0.076011 |
|
||
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.074102 |
|
||
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | 0.076011 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
Printed all single excitations greater than 0.194017
|
||
|
||
Printed all double excitations greater than 0.048552
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0385 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9333 %
|
||
|
||
Double Excitation Contribution : 5.0667 %
|
||
|
||
||T1||/||T2|| : 4.3286
|
||
|
||
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 | 34 | | -0.672925 |
|
||
| 3 3 | 1 1 | 39 | | 0.672925 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.065271 |
|
||
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.065271 |
|
||
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.078563 |
|
||
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.078563 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9626
|
||
|
||
Printed all single excitations greater than 0.194867
|
||
|
||
Printed all double excitations greater than 0.045019
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9535 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6494 %
|
||
|
||
Double Excitation Contribution : 6.3506 %
|
||
|
||
||T1||/||T2|| : 3.8401
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 12 | | -0.325933 |
|
||
| 1 1 | 2 3 | 24 | | -0.269426 |
|
||
| 2 2 | 1 1 | 34 | | 0.599031 |
|
||
| 3 3 | 1 1 | 39 | | 0.599031 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.062854 |
|
||
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | 0.082014 |
|
||
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.062854 |
|
||
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.079551 |
|
||
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.065554 |
|
||
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.079551 |
|
||
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.065554 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9656
|
||
|
||
Printed all single excitations greater than 0.193545
|
||
|
||
Printed all double excitations greater than 0.050401
|
||
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= 0.589406
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.575939 15.672107
|
||
2 0.589657 16.045392
|
||
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= 0.589657
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.575939 15.672097
|
||
2 0.589657 16.045386
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -112.230992954606478
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6721 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1439 %
|
||
|
||
Double Excitation Contribution : 5.8561 %
|
||
|
||
||T1||/||T2|| : 4.0095
|
||
|
||
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 | 23 | | 0.958785 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.123535 |
|
||
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.073795 |
|
||
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | 0.075779 |
|
||
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.073795 |
|
||
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | 0.075779 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
Printed all single excitations greater than 0.194056
|
||
|
||
Printed all double excitations greater than 0.048399
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0454 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9877 %
|
||
|
||
Double Excitation Contribution : 5.0123 %
|
||
|
||
||T1||/||T2|| : 4.3533
|
||
|
||
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 | 34 | | -0.673118 |
|
||
| 3 3 | 1 1 | 39 | | 0.673118 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.064966 |
|
||
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.064966 |
|
||
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.077599 |
|
||
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.077599 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9626
|
||
|
||
Printed all single excitations greater than 0.194923
|
||
|
||
Printed all double excitations greater than 0.044776
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.575939
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.575964 15.672770
|
||
|
||
Converged root to diff. -0.000025 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -112.244686337409959
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6728 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1464 %
|
||
|
||
Double Excitation Contribution : 5.8536 %
|
||
|
||
||T1||/||T2|| : 4.0104
|
||
|
||
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 | 23 | | 0.958795 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.123504 |
|
||
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.073779 |
|
||
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | 0.075761 |
|
||
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.073779 |
|
||
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | 0.075761 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
Printed all single excitations greater than 0.194058
|
||
|
||
Printed all double excitations greater than 0.048388
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3831
|
||
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= 0.555739
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5183289055 14.1044469936
|
||
2 0.5477818617 14.9059027019
|
||
3 0.5560636277 15.1312610192
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -112.302321154303527
|
||
@@ 1 2 -112.272868198066277
|
||
@@ 1 3 -112.264586432037248
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1044 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2006 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3278 % / 0.4716 %
|
||
|
||
||T1||/||T2|| : 11.1397
|
||
|
||
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 | 34 | | 0.670458 |
|
||
| 3 3 | 1 1 | 39 | | 0.670458 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | 0.036177 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9489
|
||
|
||
|
||
Printed all single excitations greater than 0.199199
|
||
|
||
|
||
Printed all double excitations greater than 0.017882
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9059 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5121 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2070 % / 1.2809 %
|
||
|
||
||T1||/||T2|| : 8.1370
|
||
|
||
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 | 23 | | 0.979970 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.045484 |
|
||
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.037392 |
|
||
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | 0.038211 |
|
||
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.037392 |
|
||
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | 0.038211 |
|
||
| 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | 0.028351 |
|
||
| 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | 0.028351 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9848
|
||
|
||
|
||
Printed all single excitations greater than 0.198507
|
||
|
||
|
||
Printed all double excitations greater than 0.024396
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1313 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0552 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1529 % / 0.7919 %
|
||
|
||
||T1||/||T2|| : 10.2393
|
||
|
||
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 | 34 | | 0.680670 |
|
||
| 3 3 | 1 1 | 39 | | -0.680670 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | 0.046879 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9638
|
||
|
||
|
||
Printed all single excitations greater than 0.199053
|
||
|
||
|
||
Printed all double excitations greater than 0.019440
|
||
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= 0.556064
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.518329 14.104451
|
||
2 0.547782 14.905894
|
||
3 0.556064 15.131263
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -112.264586350545258
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1045 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2006 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3278 % / 0.4716 %
|
||
|
||
||T1||/||T2|| : 11.1397
|
||
|
||
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 | 34 | | 0.670458 |
|
||
| 3 3 | 1 1 | 39 | | 0.670458 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | 0.036177 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9489
|
||
|
||
|
||
Printed all single excitations greater than 0.199199
|
||
|
||
|
||
Printed all double excitations greater than 0.017882
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9059 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5121 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2070 % / 1.2809 %
|
||
|
||
||T1||/||T2|| : 8.1370
|
||
|
||
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 | 23 | | 0.979969 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.045484 |
|
||
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.037392 |
|
||
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | 0.038211 |
|
||
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.037392 |
|
||
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | 0.038211 |
|
||
| 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | 0.028351 |
|
||
| 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | 0.028351 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9848
|
||
|
||
|
||
Printed all single excitations greater than 0.198507
|
||
|
||
|
||
Printed all double excitations greater than 0.024396
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1313 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0552 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1529 % / 0.7919 %
|
||
|
||
||T1||/||T2|| : 10.2393
|
||
|
||
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 | 34 | | 0.680670 |
|
||
| 3 3 | 1 1 | 39 | | -0.680670 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | 0.046879 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9638
|
||
|
||
|
||
Printed all single excitations greater than 0.199053
|
||
|
||
|
||
Printed all double excitations greater than 0.019440
|
||
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= 0.547782
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.518325 14.104346
|
||
2 0.547789 14.906105
|
||
|
||
Converged root to diff. -0.000008 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -112.272860781354950
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1043 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2006 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3278 % / 0.4716 %
|
||
|
||
||T1||/||T2|| : 11.1397
|
||
|
||
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 | 34 | | 0.670458 |
|
||
| 3 3 | 1 1 | 39 | | 0.670458 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | 0.036177 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9489
|
||
|
||
|
||
Printed all single excitations greater than 0.199199
|
||
|
||
|
||
Printed all double excitations greater than 0.017882
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9061 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5121 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2070 % / 1.2809 %
|
||
|
||
||T1||/||T2|| : 8.1370
|
||
|
||
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 | 23 | | 0.979973 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.045485 |
|
||
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.037392 |
|
||
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | 0.038211 |
|
||
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.037392 |
|
||
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | 0.038211 |
|
||
| 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | 0.028351 |
|
||
| 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | 0.028351 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9848
|
||
|
||
|
||
Printed all single excitations greater than 0.198507
|
||
|
||
|
||
Printed all double excitations greater than 0.024396
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.518325
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.518334 14.104597
|
||
|
||
Converged root to diff. -0.000009 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -112.302315651226621
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1046 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2016 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3273 % / 0.4712 %
|
||
|
||
||T1||/||T2|| : 11.1465
|
||
|
||
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 | 34 | | 0.670461 |
|
||
| 3 3 | 1 1 | 39 | | 0.670461 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | 0.036130 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9489
|
||
|
||
|
||
Printed all single excitations greater than 0.199200
|
||
|
||
|
||
Printed all double excitations greater than 0.017871
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1680
|
||
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= 0.766612
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4171812206 11.3520784776
|
||
2 0.6368271114 17.3289472046
|
||
3 0.7635270972 20.7766291970
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -112.403468839209808
|
||
@@ 2 2 -112.183822948327347
|
||
@@ 2 3 -112.057122962549954
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3521 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1944 %
|
||
|
||
Double Excitation Contribution : 5.8056 %
|
||
|
||
||T1||/||T2|| : 4.0280
|
||
|
||
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 | 11 | | 0.951214 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.051156 |
|
||
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.074318 |
|
||
| 2 1 1 1 | 4 6 2 2 | 9 17 | 457 | -0.054903 |
|
||
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.114147 |
|
||
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.068386 |
|
||
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | -0.052439 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9677
|
||
|
||
Printed all single excitations greater than 0.194108
|
||
|
||
Printed all double excitations greater than 0.048190
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3289 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6924 %
|
||
|
||
Double Excitation Contribution : 8.3076 %
|
||
|
||
||T1||/||T2|| : 3.3222
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 6 | | 0.930882 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.109191 |
|
||
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.147790 |
|
||
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.084898 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9526
|
||
|
||
Printed all single excitations greater than 0.191512
|
||
|
||
Printed all double excitations greater than 0.057646
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7766 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2534 %
|
||
|
||
Double Excitation Contribution : 5.7466 %
|
||
|
||
||T1||/||T2|| : 4.0499
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 3 | 12 | | 0.955156 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.176332 |
|
||
| 2 1 1 1 | 3 8 2 2 | 8 19 | 512 | -0.049602 |
|
||
| 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.059791 |
|
||
| 1 1 2 1 | 9 7 1 2 | 24 18 | 500 | -0.049403 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
Printed all single excitations greater than 0.194168
|
||
|
||
Printed all double excitations greater than 0.047944
|
||
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= 0.763527
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.417187 11.352232
|
||
2 0.636828 17.328981
|
||
3 0.763532 20.776760
|
||
|
||
Converged root to diff. -0.000005 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -112.057118149698994
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3522 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1944 %
|
||
|
||
Double Excitation Contribution : 5.8056 %
|
||
|
||
||T1||/||T2|| : 4.0280
|
||
|
||
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 | 11 | | 0.951213 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.051156 |
|
||
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.074318 |
|
||
| 2 1 1 1 | 4 6 2 2 | 9 17 | 457 | -0.054903 |
|
||
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.114147 |
|
||
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.068386 |
|
||
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | -0.052438 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9677
|
||
|
||
Printed all single excitations greater than 0.194108
|
||
|
||
Printed all double excitations greater than 0.048189
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3290 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6947 %
|
||
|
||
Double Excitation Contribution : 8.3053 %
|
||
|
||
||T1||/||T2|| : 3.3227
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 6 | | 0.930891 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.109165 |
|
||
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.147758 |
|
||
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.084892 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9526
|
||
|
||
Printed all single excitations greater than 0.191515
|
||
|
||
Printed all double excitations greater than 0.057638
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7768 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2534 %
|
||
|
||
Double Excitation Contribution : 5.7466 %
|
||
|
||
||T1||/||T2|| : 4.0499
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 3 | 12 | | 0.955157 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.176332 |
|
||
| 2 1 1 1 | 3 8 2 2 | 8 19 | 512 | -0.049602 |
|
||
| 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.059792 |
|
||
| 1 1 2 1 | 9 7 1 2 | 24 18 | 500 | -0.049403 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
Printed all single excitations greater than 0.194168
|
||
|
||
Printed all double excitations greater than 0.047944
|
||
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= 0.636828
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.417427 11.358780
|
||
2 0.636849 17.329532
|
||
|
||
Converged root to diff. -0.000020 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -112.183801460081170
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3588 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2238 %
|
||
|
||
Double Excitation Contribution : 5.7762 %
|
||
|
||
||T1||/||T2|| : 4.0389
|
||
|
||
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 | 11 | | 0.951317 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.050786 |
|
||
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.074196 |
|
||
| 2 1 1 1 | 4 6 2 2 | 9 17 | 457 | -0.054858 |
|
||
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.113769 |
|
||
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.068138 |
|
||
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | -0.052226 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9677
|
||
|
||
Printed all single excitations greater than 0.194138
|
||
|
||
Printed all double excitations greater than 0.048068
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3295 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7968 %
|
||
|
||
Double Excitation Contribution : 8.2032 %
|
||
|
||
||T1||/||T2|| : 3.3452
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 6 | | 0.931385 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.107980 |
|
||
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.146466 |
|
||
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.084368 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9527
|
||
|
||
Printed all single excitations greater than 0.191621
|
||
|
||
Printed all double excitations greater than 0.057283
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.417427
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.417799 11.368888
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.417799
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.417798 11.368873
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -112.402851640119408
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3689 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2689 %
|
||
|
||
Double Excitation Contribution : 5.7311 %
|
||
|
||
||T1||/||T2|| : 4.0557
|
||
|
||
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 | 11 | | 0.951491 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.050262 |
|
||
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.074014 |
|
||
| 2 1 1 1 | 4 6 2 2 | 9 17 | 457 | -0.054788 |
|
||
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.113182 |
|
||
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.067771 |
|
||
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | -0.051876 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9677
|
||
|
||
Printed all single excitations greater than 0.194184
|
||
|
||
Printed all double excitations greater than 0.047879
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3332
|
||
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= 0.730719
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3210673534 8.7366871120
|
||
2 0.5889336626 16.0257001661
|
||
3 0.7277804158 19.8039125145
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -112.499582706313149
|
||
@@ 2 2 -112.231716397202320
|
||
@@ 2 3 -112.092869643973415
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7367 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1133 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1335 % / 0.7531 %
|
||
|
||
||T1||/||T2|| : 10.5727
|
||
|
||
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 | 11 | | 0.969497 |
|
||
| 2 1 | 2 3 | 12 | | -0.201487 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.030102 |
|
||
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.037223 |
|
||
| 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | -0.021567 |
|
||
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.025313 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9919
|
||
|
||
|
||
Printed all single excitations greater than 0.199111
|
||
|
||
|
||
Printed all double excitations greater than 0.018833
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0257 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1467 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4052 % / 1.4481 %
|
||
|
||
||T1||/||T2|| : 7.2772
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 6 | | 0.958387 |
|
||
| 2 1 | 2 2 | 7 | | -0.217110 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.039071 |
|
||
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.057633 |
|
||
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.044311 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
|
||
Printed all single excitations greater than 0.198138
|
||
|
||
|
||
Printed all double excitations greater than 0.027227
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8039 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8188 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1855 % / 0.9957 %
|
||
|
||
||T1||/||T2|| : 9.1464
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 3 | 12 | | 0.963051 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 8 2 2 | 8 19 | (-) 512 | 0.021894 |
|
||
| 1 1 2 1 | 2 6 1 2 | 17 17 | (+) 465 | 0.022866 |
|
||
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.054597 |
|
||
| 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | -0.025475 |
|
||
| 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | 0.028127 |
|
||
| 3 1 2 3 | 5 5 1 1 | 11 22 | (-) 1551 | 0.029074 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9663
|
||
|
||
|
||
Printed all single excitations greater than 0.198815
|
||
|
||
|
||
Printed all double excitations greater than 0.021737
|
||
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= 0.727780
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.321071 8.736796
|
||
2 0.588924 16.025436
|
||
3 0.727784 19.804000
|
||
|
||
Converged root to diff. -0.000003 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -112.092866410754738
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7368 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1133 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1335 % / 0.7531 %
|
||
|
||
||T1||/||T2|| : 10.5727
|
||
|
||
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 | 11 | | 0.969497 |
|
||
| 2 1 | 2 3 | 12 | | -0.201488 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.030101 |
|
||
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.037223 |
|
||
| 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | -0.021567 |
|
||
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.025313 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9919
|
||
|
||
|
||
Printed all single excitations greater than 0.199111
|
||
|
||
|
||
Printed all double excitations greater than 0.018833
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0254 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1467 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4052 % / 1.4481 %
|
||
|
||
||T1||/||T2|| : 7.2772
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 6 | | 0.958387 |
|
||
| 2 1 | 2 2 | 7 | | -0.217110 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.039071 |
|
||
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.057633 |
|
||
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.044311 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
|
||
Printed all single excitations greater than 0.198138
|
||
|
||
|
||
Printed all double excitations greater than 0.027227
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8040 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8188 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1855 % / 0.9957 %
|
||
|
||
||T1||/||T2|| : 9.1464
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 3 | 12 | | 0.963051 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 8 2 2 | 8 19 | (-) 512 | 0.021894 |
|
||
| 1 1 2 1 | 2 6 1 2 | 17 17 | (+) 465 | 0.022866 |
|
||
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.054597 |
|
||
| 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | -0.025475 |
|
||
| 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | 0.028127 |
|
||
| 3 1 2 3 | 5 5 1 1 | 11 22 | (-) 1551 | 0.029074 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9663
|
||
|
||
|
||
Printed all single excitations greater than 0.198815
|
||
|
||
|
||
Printed all double excitations greater than 0.021737
|
||
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= 0.588924
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.321313 8.743370
|
||
2 0.588871 16.023997
|
||
|
||
Converged root to diff. 0.000053 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -112.231778988812621
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7434 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1172 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1331 % / 0.7497 %
|
||
|
||
||T1||/||T2|| : 10.5963
|
||
|
||
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 | 11 | | 0.969497 |
|
||
| 2 1 | 2 3 | 12 | | -0.201554 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.030044 |
|
||
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.037085 |
|
||
| 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | -0.021497 |
|
||
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.025207 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9919
|
||
|
||
|
||
Printed all single excitations greater than 0.199115
|
||
|
||
|
||
Printed all double excitations greater than 0.018791
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0240 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1711 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3993 % / 1.4296 %
|
||
|
||
||T1||/||T2|| : 7.3265
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 6 | | 0.958533 |
|
||
| 2 1 | 2 2 | 7 | | -0.217058 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.038566 |
|
||
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.057022 |
|
||
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.043838 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
|
||
Printed all single excitations greater than 0.198163
|
||
|
||
|
||
Printed all double excitations greater than 0.027047
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.321313
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.321720 8.754435
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.321720
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.321719 8.754424
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -112.498930890126942
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7544 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1239 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1323 % / 0.7438 %
|
||
|
||
||T1||/||T2|| : 10.6369
|
||
|
||
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 | 11 | | 0.969496 |
|
||
| 2 1 | 2 3 | 12 | | -0.201677 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.029951 |
|
||
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.036850 |
|
||
| 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | -0.021379 |
|
||
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.025011 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9919
|
||
|
||
|
||
Printed all single excitations greater than 0.199122
|
||
|
||
|
||
Printed all double excitations greater than 0.018720
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1680
|
||
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= 0.766612
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4171812206 11.3520784776
|
||
2 0.6368271114 17.3289472046
|
||
3 0.7635270972 20.7766291970
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -112.403468839209808
|
||
@@ 3 2 -112.183822948327332
|
||
@@ 3 3 -112.057122962549940
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3521 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1944 %
|
||
|
||
Double Excitation Contribution : 5.8056 %
|
||
|
||
||T1||/||T2|| : 4.0280
|
||
|
||
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 | 11 | | 0.951214 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.051156 |
|
||
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.074318 |
|
||
| 3 1 1 1 | 4 6 2 2 | 9 17 | 457 | -0.054903 |
|
||
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.068386 |
|
||
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.114147 |
|
||
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.052439 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9677
|
||
|
||
Printed all single excitations greater than 0.194108
|
||
|
||
Printed all double excitations greater than 0.048190
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3289 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6924 %
|
||
|
||
Double Excitation Contribution : 8.3076 %
|
||
|
||
||T1||/||T2|| : 3.3222
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 6 | | 0.930882 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.147790 |
|
||
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.109191 |
|
||
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.084898 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9526
|
||
|
||
Printed all single excitations greater than 0.191512
|
||
|
||
Printed all double excitations greater than 0.057646
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7766 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2534 %
|
||
|
||
Double Excitation Contribution : 5.7466 %
|
||
|
||
||T1||/||T2|| : 4.0499
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 3 | 12 | | 0.955156 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.176332 |
|
||
| 3 1 1 1 | 3 8 1 2 | 3 19 | 507 | -0.049602 |
|
||
| 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.059791 |
|
||
| 1 1 3 1 | 7 7 1 2 | 24 18 | 500 | -0.049403 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
Printed all single excitations greater than 0.194168
|
||
|
||
Printed all double excitations greater than 0.047944
|
||
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= 0.763527
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.417187 11.352232
|
||
2 0.636828 17.328981
|
||
3 0.763532 20.776760
|
||
|
||
Converged root to diff. -0.000005 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -112.057118149698979
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3522 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1944 %
|
||
|
||
Double Excitation Contribution : 5.8056 %
|
||
|
||
||T1||/||T2|| : 4.0280
|
||
|
||
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 | 11 | | 0.951213 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.051156 |
|
||
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.074318 |
|
||
| 3 1 1 1 | 4 6 2 2 | 9 17 | 457 | -0.054903 |
|
||
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.068386 |
|
||
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.114147 |
|
||
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.052438 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9677
|
||
|
||
Printed all single excitations greater than 0.194108
|
||
|
||
Printed all double excitations greater than 0.048189
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3290 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6947 %
|
||
|
||
Double Excitation Contribution : 8.3053 %
|
||
|
||
||T1||/||T2|| : 3.3227
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 6 | | 0.930891 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.147758 |
|
||
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.109165 |
|
||
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.084892 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9526
|
||
|
||
Printed all single excitations greater than 0.191515
|
||
|
||
Printed all double excitations greater than 0.057638
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7768 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2534 %
|
||
|
||
Double Excitation Contribution : 5.7466 %
|
||
|
||
||T1||/||T2|| : 4.0499
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 3 | 12 | | 0.955157 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.176332 |
|
||
| 3 1 1 1 | 3 8 1 2 | 3 19 | 507 | -0.049602 |
|
||
| 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.059792 |
|
||
| 1 1 3 1 | 7 7 1 2 | 24 18 | 500 | -0.049403 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
Printed all single excitations greater than 0.194168
|
||
|
||
Printed all double excitations greater than 0.047944
|
||
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= 0.636828
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.417427 11.358780
|
||
2 0.636849 17.329532
|
||
|
||
Converged root to diff. -0.000020 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -112.183801460081156
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3588 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2238 %
|
||
|
||
Double Excitation Contribution : 5.7762 %
|
||
|
||
||T1||/||T2|| : 4.0389
|
||
|
||
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 | 11 | | 0.951317 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.050786 |
|
||
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.074196 |
|
||
| 3 1 1 1 | 4 6 2 2 | 9 17 | 457 | -0.054858 |
|
||
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.068138 |
|
||
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.113769 |
|
||
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.052226 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9677
|
||
|
||
Printed all single excitations greater than 0.194138
|
||
|
||
Printed all double excitations greater than 0.048068
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3295 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7968 %
|
||
|
||
Double Excitation Contribution : 8.2032 %
|
||
|
||
||T1||/||T2|| : 3.3452
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 6 | | 0.931385 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.146466 |
|
||
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.107980 |
|
||
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.084368 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9527
|
||
|
||
Printed all single excitations greater than 0.191621
|
||
|
||
Printed all double excitations greater than 0.057283
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.417427
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.417799 11.368888
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.417799
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.417798 11.368873
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -112.402851640119408
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3689 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2689 %
|
||
|
||
Double Excitation Contribution : 5.7311 %
|
||
|
||
||T1||/||T2|| : 4.0557
|
||
|
||
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 | 11 | | 0.951491 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.050262 |
|
||
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.074014 |
|
||
| 3 1 1 1 | 4 6 2 2 | 9 17 | 457 | -0.054788 |
|
||
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.067771 |
|
||
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.113182 |
|
||
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.051876 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9677
|
||
|
||
Printed all single excitations greater than 0.194184
|
||
|
||
Printed all double excitations greater than 0.047879
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3332
|
||
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= 0.730719
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3210673534 8.7366871120
|
||
2 0.5889336626 16.0257001661
|
||
3 0.7277804158 19.8039125145
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -112.499582706313149
|
||
@@ 3 2 -112.231716397202320
|
||
@@ 3 3 -112.092869643973401
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7367 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1133 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1335 % / 0.7531 %
|
||
|
||
||T1||/||T2|| : 10.5727
|
||
|
||
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 | 11 | | 0.969497 |
|
||
| 3 1 | 2 3 | 12 | | -0.201487 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.030102 |
|
||
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.037223 |
|
||
| 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.021567 |
|
||
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.025313 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9919
|
||
|
||
|
||
Printed all single excitations greater than 0.199111
|
||
|
||
|
||
Printed all double excitations greater than 0.018833
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0257 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1467 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4052 % / 1.4481 %
|
||
|
||
||T1||/||T2|| : 7.2772
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 6 | | 0.958387 |
|
||
| 3 1 | 2 2 | 7 | | -0.217110 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.044311 |
|
||
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.057633 |
|
||
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.039071 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
|
||
Printed all single excitations greater than 0.198138
|
||
|
||
|
||
Printed all double excitations greater than 0.027227
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8039 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8188 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1855 % / 0.9957 %
|
||
|
||
||T1||/||T2|| : 9.1464
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 3 | 12 | | 0.963051 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 8 1 2 | 3 19 | (-) 507 | 0.021894 |
|
||
| 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.025475 |
|
||
| 1 1 3 1 | 5 6 1 2 | 22 17 | (+) 470 | 0.022866 |
|
||
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | -0.054597 |
|
||
| 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | 0.028127 |
|
||
| 2 2 3 1 | 4 3 1 3 | 15 13 | (-) 1411 | 0.029074 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9663
|
||
|
||
|
||
Printed all single excitations greater than 0.198815
|
||
|
||
|
||
Printed all double excitations greater than 0.021737
|
||
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= 0.727780
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.321071 8.736796
|
||
2 0.588924 16.025436
|
||
3 0.727784 19.804000
|
||
|
||
Converged root to diff. -0.000003 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -112.092866410754723
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7368 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1133 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1335 % / 0.7531 %
|
||
|
||
||T1||/||T2|| : 10.5727
|
||
|
||
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 | 11 | | 0.969497 |
|
||
| 3 1 | 2 3 | 12 | | -0.201488 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.030101 |
|
||
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.037223 |
|
||
| 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.021567 |
|
||
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.025313 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9919
|
||
|
||
|
||
Printed all single excitations greater than 0.199111
|
||
|
||
|
||
Printed all double excitations greater than 0.018833
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0254 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1467 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4052 % / 1.4481 %
|
||
|
||
||T1||/||T2|| : 7.2772
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 6 | | 0.958387 |
|
||
| 3 1 | 2 2 | 7 | | -0.217110 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.044311 |
|
||
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.057633 |
|
||
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.039071 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
|
||
Printed all single excitations greater than 0.198138
|
||
|
||
|
||
Printed all double excitations greater than 0.027227
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8040 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8188 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1855 % / 0.9957 %
|
||
|
||
||T1||/||T2|| : 9.1464
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 3 | 12 | | 0.963051 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 8 1 2 | 3 19 | (-) 507 | 0.021894 |
|
||
| 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.025475 |
|
||
| 1 1 3 1 | 5 6 1 2 | 22 17 | (+) 470 | 0.022866 |
|
||
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | -0.054597 |
|
||
| 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | 0.028127 |
|
||
| 2 2 3 1 | 4 3 1 3 | 15 13 | (-) 1411 | 0.029074 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9663
|
||
|
||
|
||
Printed all single excitations greater than 0.198815
|
||
|
||
|
||
Printed all double excitations greater than 0.021737
|
||
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= 0.588924
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.321313 8.743370
|
||
2 0.588871 16.023997
|
||
|
||
Converged root to diff. 0.000053 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -112.231778988812621
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7434 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1172 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1331 % / 0.7497 %
|
||
|
||
||T1||/||T2|| : 10.5963
|
||
|
||
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 | 11 | | 0.969497 |
|
||
| 3 1 | 2 3 | 12 | | -0.201554 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.030044 |
|
||
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.037085 |
|
||
| 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.021497 |
|
||
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.025207 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9919
|
||
|
||
|
||
Printed all single excitations greater than 0.199115
|
||
|
||
|
||
Printed all double excitations greater than 0.018791
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0240 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1711 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3993 % / 1.4296 %
|
||
|
||
||T1||/||T2|| : 7.3265
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 6 | | 0.958533 |
|
||
| 3 1 | 2 2 | 7 | | -0.217058 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.043838 |
|
||
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.057022 |
|
||
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.038566 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
|
||
Printed all single excitations greater than 0.198163
|
||
|
||
|
||
Printed all double excitations greater than 0.027047
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.321313
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.321720 8.754435
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.321720
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.321719 8.754424
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -112.498930890126942
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7544 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1239 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1323 % / 0.7438 %
|
||
|
||
||T1||/||T2|| : 10.6369
|
||
|
||
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 | 11 | | 0.969496 |
|
||
| 3 1 | 2 3 | 12 | | -0.201677 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.029951 |
|
||
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.036850 |
|
||
| 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.021379 |
|
||
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.025011 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9919
|
||
|
||
|
||
Printed all single excitations greater than 0.199122
|
||
|
||
|
||
Printed all double excitations greater than 0.018720
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1488
|
||
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= 0.943161
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5873569234 15.9827949107
|
||
2 0.5889874687 16.0271643065
|
||
3 0.8628415989 23.4791142606
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -112.233293136374300
|
||
@@ 4 2 -112.231662591032929
|
||
@@ 4 3 -111.957808460840567
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9828 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2035 %
|
||
|
||
Double Excitation Contribution : 3.7965 %
|
||
|
||
||T1||/||T2|| : 5.0339
|
||
|
||
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 | 12 | | 0.675302 |
|
||
| 3 2 | 1 1 | 7 | | -0.675302 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.057563 |
|
||
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.057563 |
|
||
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.057563 |
|
||
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.057563 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9619
|
||
|
||
Printed all single excitations greater than 0.196167
|
||
|
||
Printed all double excitations greater than 0.038969
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0272 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6767 %
|
||
|
||
Double Excitation Contribution : 7.3233 %
|
||
|
||
||T1||/||T2|| : 3.5574
|
||
|
||
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 | 12 | | 0.664884 |
|
||
| 3 2 | 1 1 | 7 | | 0.664884 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.158504 |
|
||
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.070145 |
|
||
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.059871 |
|
||
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.059871 |
|
||
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.070145 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9624
|
||
|
||
Printed all single excitations greater than 0.192538
|
||
|
||
Printed all double excitations greater than 0.054123
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.4791 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.6064 %
|
||
|
||
Double Excitation Contribution : 96.3936 %
|
||
|
||
||T1||/||T2|| : 0.1934
|
||
|
||
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 | 12 | | 0.101504 |
|
||
| 3 2 | 1 1 | 7 | | 0.101504 |
|
||
| 4 1 | 1 3 | 5 | | 0.114532 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 2 | 11 6 | 151 | -0.287262 |
|
||
| 3 2 1 1 | 1 1 2 3 | 6 11 | 286 | -0.287262 |
|
||
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.821141 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9344
|
||
|
||
Printed all single excitations greater than 0.037981
|
||
|
||
Printed all double excitations greater than 0.196361
|
||
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= 0.862842
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.587426 15.984682
|
||
2 0.589158 16.031800
|
||
3 0.865018 23.538330
|
||
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= 0.865018
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.587425 15.984639
|
||
2 0.589154 16.031688
|
||
3 0.864960 23.536768
|
||
|
||
Converged root to diff. 0.000057 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -111.955689738549950
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9846 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2196 %
|
||
|
||
Double Excitation Contribution : 3.7804 %
|
||
|
||
||T1||/||T2|| : 5.0450
|
||
|
||
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 | 12 | | 0.675363 |
|
||
| 3 2 | 1 1 | 7 | | -0.675363 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.057334 |
|
||
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.057334 |
|
||
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.057334 |
|
||
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.057334 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9620
|
||
|
||
Printed all single excitations greater than 0.196183
|
||
|
||
Printed all double excitations greater than 0.038886
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0317 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.7365 %
|
||
|
||
Double Excitation Contribution : 7.2635 %
|
||
|
||
||T1||/||T2|| : 3.5732
|
||
|
||
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 | 12 | | 0.665096 |
|
||
| 3 2 | 1 1 | 7 | | 0.665096 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.157243 |
|
||
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.069910 |
|
||
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.059727 |
|
||
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.059727 |
|
||
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.069910 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9625
|
||
|
||
Printed all single excitations greater than 0.192600
|
||
|
||
Printed all double excitations greater than 0.053902
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5368 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.5675 %
|
||
|
||
Double Excitation Contribution : 96.4325 %
|
||
|
||
||T1||/||T2|| : 0.1923
|
||
|
||
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 | 12 | | 0.100254 |
|
||
| 3 2 | 1 1 | 7 | | 0.100254 |
|
||
| 4 1 | 1 3 | 5 | | 0.115125 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 2 | 11 6 | 151 | -0.287621 |
|
||
| 3 2 1 1 | 1 1 2 3 | 6 11 | 286 | -0.287621 |
|
||
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.820618 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9339
|
||
|
||
Printed all single excitations greater than 0.037776
|
||
|
||
Printed all double excitations greater than 0.196400
|
||
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= 0.589154
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.587651 15.990798
|
||
2 0.589657 16.045377
|
||
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= 0.589657
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.587651 15.990789
|
||
2 0.589656 16.045356
|
||
|
||
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 -112.230994057955684
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9908 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2687 %
|
||
|
||
Double Excitation Contribution : 3.7313 %
|
||
|
||
||T1||/||T2|| : 5.0794
|
||
|
||
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 | 12 | | 0.675536 |
|
||
| 3 2 | 1 1 | 7 | | -0.675536 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.056653 |
|
||
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.056653 |
|
||
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.056653 |
|
||
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.056653 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9620
|
||
|
||
Printed all single excitations greater than 0.196233
|
||
|
||
Printed all double excitations greater than 0.038633
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0454 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9127 %
|
||
|
||
Double Excitation Contribution : 7.0873 %
|
||
|
||
||T1||/||T2|| : 3.6207
|
||
|
||
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 | 12 | | 0.665726 |
|
||
| 3 2 | 1 1 | 7 | | 0.665726 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.153480 |
|
||
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.069220 |
|
||
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.059301 |
|
||
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.059301 |
|
||
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.069220 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9626
|
||
|
||
Printed all single excitations greater than 0.192782
|
||
|
||
Printed all double excitations greater than 0.053244
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.587651
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.587652 15.990824
|
||
|
||
Converged root to diff. -0.000001 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -112.232998084295915
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9908 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2687 %
|
||
|
||
Double Excitation Contribution : 3.7313 %
|
||
|
||
||T1||/||T2|| : 5.0794
|
||
|
||
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 | 12 | | 0.675536 |
|
||
| 3 2 | 1 1 | 7 | | -0.675536 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.056653 |
|
||
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.056653 |
|
||
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.056653 |
|
||
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.056653 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9620
|
||
|
||
Printed all single excitations greater than 0.196233
|
||
|
||
Printed all double excitations greater than 0.038633
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2960
|
||
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= 0.907672
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5559090592 15.1270549963
|
||
2 0.5764909103 15.6871156544
|
||
3 0.8250202542 22.4499431179
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -112.264741000540980
|
||
@@ 4 2 -112.244159149436200
|
||
@@ 4 3 -111.995629805568569
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1271 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0404 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1545 % / 0.8051 %
|
||
|
||
||T1||/||T2|| : 10.1591
|
||
|
||
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 | 12 | | 0.680638 |
|
||
| 3 2 | 1 1 | 7 | | 0.680638 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.027332 |
|
||
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.020334 |
|
||
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | -0.020334 |
|
||
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.027332 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9638
|
||
|
||
|
||
Printed all single excitations greater than 0.199038
|
||
|
||
|
||
Printed all double excitations greater than 0.019592
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6871 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9088 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1870 % / 1.9042 %
|
||
|
||
||T1||/||T2|| : 6.8424
|
||
|
||
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 | 12 | | 0.680963 |
|
||
| 3 2 | 1 1 | 7 | | -0.680963 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.085399 |
|
||
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.034244 |
|
||
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.034244 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9680
|
||
|
||
|
||
Printed all single excitations greater than 0.197898
|
||
|
||
|
||
Printed all double excitations greater than 0.028922
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4499 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 7.5241 %
|
||
|
||
Double Excitation Contribution (+/-): 7.1467 % / 85.3292 %
|
||
|
||
||T1||/||T2|| : 0.2852
|
||
|
||
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 | 12 | | 0.184843 |
|
||
| 3 2 | 1 1 | 7 | | -0.184843 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 2 | 11 6 | (-) 151 | -0.321261 |
|
||
| 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | 0.239451 |
|
||
| 3 2 1 1 | 1 1 2 3 | 6 11 | (-) 286 | -0.321260 |
|
||
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.728427 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9288
|
||
|
||
|
||
Printed all single excitations greater than 0.054860
|
||
|
||
|
||
Printed all double excitations greater than 0.192329
|
||
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= 0.825020
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.555945 15.128045
|
||
2 0.576668 15.691925
|
||
3 0.827235 22.510206
|
||
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= 0.827235
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.555946 15.128065
|
||
2 0.576666 15.691876
|
||
3 0.827177 22.508638
|
||
|
||
Converged root to diff. 0.000058 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -111.993472817282338
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1281 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0442 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1541 % / 0.8017 %
|
||
|
||
||T1||/||T2|| : 10.1797
|
||
|
||
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 | 12 | | 0.680652 |
|
||
| 3 2 | 1 1 | 7 | | 0.680652 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.027218 |
|
||
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.020236 |
|
||
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | -0.020236 |
|
||
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.027218 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9638
|
||
|
||
|
||
Printed all single excitations greater than 0.199042
|
||
|
||
|
||
Printed all double excitations greater than 0.019553
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6919 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9279 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1863 % / 1.8857 %
|
||
|
||
||T1||/||T2|| : 6.8747
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 12 | | 0.681026 |
|
||
| 3 2 | 1 1 | 7 | | -0.681026 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.084663 |
|
||
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.034099 |
|
||
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.034099 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9680
|
||
|
||
|
||
Printed all single excitations greater than 0.197917
|
||
|
||
|
||
Printed all double excitations greater than 0.028789
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5086 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 7.3405 %
|
||
|
||
Double Excitation Contribution (+/-): 7.1549 % / 85.5047 %
|
||
|
||
||T1||/||T2|| : 0.2815
|
||
|
||
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 | 12 | | 0.182538 |
|
||
| 3 2 | 1 1 | 7 | | -0.182538 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 2 | 11 6 | (-) 151 | -0.321568 |
|
||
| 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | 0.239554 |
|
||
| 3 2 1 1 | 1 1 2 3 | 6 11 | (-) 286 | -0.321568 |
|
||
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.728743 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9284
|
||
|
||
|
||
Printed all single excitations greater than 0.054187
|
||
|
||
|
||
Printed all double excitations greater than 0.192520
|
||
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= 0.576666
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.556053 15.130971
|
||
2 0.577138 15.704724
|
||
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= 0.577138
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.556053 15.130974
|
||
2 0.577138 15.704721
|
||
|
||
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 -112.243512181446391
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1310 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0544 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1530 % / 0.7926 %
|
||
|
||
||T1||/||T2|| : 10.2351
|
||
|
||
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 | 12 | | 0.680683 |
|
||
| 3 2 | 1 1 | 7 | | 0.680683 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.026924 |
|
||
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.019984 |
|
||
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | -0.019984 |
|
||
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.026924 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9638
|
||
|
||
|
||
Printed all single excitations greater than 0.199052
|
||
|
||
|
||
Printed all double excitations greater than 0.019448
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7047 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9801 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1846 % / 1.8353 %
|
||
|
||
||T1||/||T2|| : 6.9647
|
||
|
||
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 | 12 | | 0.681195 |
|
||
| 3 2 | 1 1 | 7 | | -0.681195 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.082609 |
|
||
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.033744 |
|
||
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.033744 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9681
|
||
|
||
|
||
Printed all single excitations greater than 0.197970
|
||
|
||
|
||
Printed all double excitations greater than 0.028425
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.556053
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.556065 15.131299
|
||
|
||
Converged root to diff. -0.000012 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -112.264585029287133
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1313 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0552 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1529 % / 0.7920 %
|
||
|
||
||T1||/||T2|| : 10.2390
|
||
|
||
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 | 12 | | 0.680685 |
|
||
| 3 2 | 1 1 | 7 | | 0.680685 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.026905 |
|
||
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.019968 |
|
||
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | -0.019968 |
|
||
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.026905 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9638
|
||
|
||
|
||
Printed all single excitations greater than 0.199053
|
||
|
||
|
||
Printed all double excitations greater than 0.019441
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -112.5478722297
|
||
Total MP2 energy: -112.8011495899
|
||
Total CC2 energy: -112.8033096856
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.5831223 | 15.86756 | 127980.540 | 96.98 |
|
||
| ^1A1 | 2 | 0.6027539 | 16.40177 | 132289.189 | 97.88 |
|
||
| ^1A1 | 3 | 0.7381069 | 20.08491 | 161995.749 | 96.90 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.5233341 | 14.24064 | 114858.551 | 99.43 |
|
||
| ^3A1 | 2 | 0.5543231 | 15.08390 | 121659.863 | 99.18 |
|
||
| ^3A1 | 3 | 0.5607565 | 15.25896 | 123071.826 | 99.36 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.4245080 | 11.55145 | 93168.739 | 97.11 |
|
||
| ^1B1 | 2 | 0.6378685 | 17.35728 | 139995.945 | 95.45 |
|
||
| ^1B1 | 3 | 0.7738117 | 21.05649 | 169832.046 | 97.92 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.3228949 | 8.78642 | 70867.249 | 99.49 |
|
||
| ^3B1 | 2 | 0.5872089 | 15.97877 | 128877.458 | 98.71 |
|
||
| ^3B1 | 3 | 0.7359016 | 20.02490 | 161511.727 | 99.55 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.4245080 | 11.55145 | 93168.739 | 97.11 |
|
||
| ^1B2 | 2 | 0.6378685 | 17.35728 | 139995.945 | 95.45 |
|
||
| ^1B2 | 3 | 0.7738117 | 21.05649 | 169832.046 | 97.92 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.3228949 | 8.78642 | 70867.249 | 99.49 |
|
||
| ^3B2 | 2 | 0.5872089 | 15.97877 | 128877.458 | 98.71 |
|
||
| ^3B2 | 3 | 0.7359016 | 20.02490 | 161511.727 | 99.55 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.5929233 | 16.13426 | 130131.613 | 97.73 |
|
||
| ^1A2 | 2 | 0.6027539 | 16.40177 | 132289.189 | 97.26 |
|
||
| ^1A2 | 3 | 0.9961198 | 27.10580 | 218623.025 | 96.22 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.5607566 | 15.25896 | 123071.856 | 99.36 |
|
||
| ^3A2 | 2 | 0.5908179 | 16.07697 | 129669.541 | 99.18 |
|
||
| ^3A2 | 3 | 0.9814746 | 26.70728 | 215408.777 | 98.95 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -112.2201874346
|
||
2 ^1A1 -112.2005557864
|
||
3 ^1A1 -112.0652027389
|
||
1 ^3A1 -112.2799756170
|
||
2 ^3A1 -112.2489865582
|
||
3 ^3A1 -112.2425531831
|
||
1 ^1B1 -112.3788016705
|
||
2 ^1B1 -112.1654412224
|
||
3 ^1B1 -112.0294979421
|
||
1 ^3B1 -112.4804147376
|
||
2 ^3B1 -112.2161007728
|
||
3 ^3B1 -112.0674081042
|
||
1 ^1B2 -112.3788016705
|
||
2 ^1B2 -112.1654412224
|
||
3 ^1B2 -112.0294979421
|
||
1 ^3B2 -112.4804147376
|
||
2 ^3B2 -112.2161007728
|
||
3 ^3B2 -112.0674081042
|
||
1 ^1A2 -112.2103864249
|
||
2 ^1A2 -112.2005557846
|
||
3 ^1A2 -111.8071898784
|
||
1 ^3A2 -112.2425530439
|
||
2 ^3A2 -112.2124917803
|
||
3 ^3A2 -111.8218350705
|
||
|
||
|
||
Total SCF energy: -112.5478722297
|
||
Total RSTAR energy: -112.8033096856
|
||
Total CCSD energy: -112.8139915122
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.5787075 | 15.74743 | 127011.608 | 94.90 |
|
||
| ^1A1 | 2 | 0.5917853 | 16.10330 | 129881.863 | 95.80 |
|
||
| ^1A1 | 3 | 0.7367266 | 20.04735 | 161692.792 | 95.10 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.5171888 | 14.07342 | 113509.815 | 99.29 |
|
||
| ^3A1 | 2 | 0.5507038 | 14.98541 | 120865.514 | 98.70 |
|
||
| ^3A1 | 3 | 0.5557387 | 15.12242 | 121970.553 | 99.16 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.4198139 | 11.42372 | 92138.499 | 94.98 |
|
||
| ^1B1 | 2 | 0.6374706 | 17.34646 | 139908.621 | 93.76 |
|
||
| ^1B1 | 3 | 0.7666116 | 20.86056 | 168251.806 | 95.08 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.3230782 | 8.79140 | 70907.466 | 99.22 |
|
||
| ^3B1 | 2 | 0.5878021 | 15.99491 | 129007.638 | 98.57 |
|
||
| ^3B1 | 3 | 0.7307192 | 19.88388 | 160374.323 | 98.99 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.4198139 | 11.42372 | 92138.499 | 94.98 |
|
||
| ^1B2 | 2 | 0.6374706 | 17.34646 | 139908.621 | 93.76 |
|
||
| ^1B2 | 3 | 0.7666116 | 20.86056 | 168251.806 | 95.08 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.3230782 | 8.79140 | 70907.466 | 99.22 |
|
||
| ^3B2 | 2 | 0.5878021 | 15.99491 | 129007.638 | 98.57 |
|
||
| ^3B2 | 3 | 0.7307192 | 19.88388 | 160374.323 | 98.99 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.5883652 | 16.01023 | 129131.237 | 96.72 |
|
||
| ^1A2 | 2 | 0.5917847 | 16.10328 | 129881.736 | 94.21 |
|
||
| ^1A2 | 3 | 0.9431605 | 25.66470 | 206999.811 | 3.46 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.5557375 | 15.12239 | 121970.273 | 99.16 |
|
||
| ^3A2 | 2 | 0.5794241 | 15.76693 | 127168.880 | 98.39 |
|
||
| ^3A2 | 3 | 0.9076722 | 24.69902 | 199211.016 | 4.34 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -112.2352840387
|
||
2 ^1A1 -112.2222061947
|
||
3 ^1A1 -112.0772649383
|
||
1 ^3A1 -112.2968027339
|
||
2 ^3A1 -112.2632877064
|
||
3 ^3A1 -112.2582527788
|
||
1 ^1B1 -112.3941776193
|
||
2 ^1B1 -112.1765209229
|
||
3 ^1B1 -112.0473798683
|
||
1 ^3B1 -112.4909133203
|
||
2 ^3B1 -112.2261894561
|
||
3 ^3B1 -112.0832723249
|
||
1 ^1B2 -112.3941776193
|
||
2 ^1B2 -112.1765209229
|
||
3 ^1B2 -112.0473798683
|
||
1 ^3B2 -112.4909133203
|
||
2 ^3B2 -112.2261894561
|
||
3 ^3B2 -112.0832723249
|
||
1 ^1A2 -112.2256263014
|
||
2 ^1A2 -112.2222067765
|
||
3 ^1A2 -111.8708309670
|
||
1 ^3A2 -112.2582540508
|
||
2 ^3A2 -112.2345674548
|
||
3 ^3A2 -111.9063193289
|
||
|
||
|
||
Total SCF energy: -112.5478722297
|
||
Total RSTAR energy: -112.8139915122
|
||
Total CC3 energy: -112.8206500598
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.5759637 | 15.67277 | 126409.424 | 94.15 |
|
||
| ^1A1 | 2 | 0.5896571 | 16.04539 | 129414.775 | 94.99 |
|
||
| ^1A1 | 3 | 0.7332774 | 19.95349 | 160935.791 | 93.65 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.5183344 | 14.10460 | 113761.252 | 99.20 |
|
||
| ^3A1 | 2 | 0.5477893 | 14.90610 | 120225.849 | 98.51 |
|
||
| ^3A1 | 3 | 0.5560637 | 15.13126 | 122041.876 | 99.06 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.4177984 | 11.36887 | 91696.153 | 94.27 |
|
||
| ^1B1 | 2 | 0.6368486 | 17.32953 | 139772.110 | 91.80 |
|
||
| ^1B1 | 3 | 0.7635319 | 20.77676 | 167575.883 | 94.25 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.3217192 | 8.75442 | 70609.196 | 99.12 |
|
||
| ^3B1 | 2 | 0.5888711 | 16.02400 | 129242.260 | 98.17 |
|
||
| ^3B1 | 3 | 0.7277836 | 19.80400 | 159730.047 | 98.82 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.4177984 | 11.36887 | 91696.153 | 94.27 |
|
||
| ^1B2 | 2 | 0.6368486 | 17.32953 | 139772.110 | 91.80 |
|
||
| ^1B2 | 3 | 0.7635319 | 20.77676 | 167575.883 | 94.25 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.3217192 | 8.75442 | 70609.196 | 99.12 |
|
||
| ^3B2 | 2 | 0.5888711 | 16.02400 | 129242.260 | 98.17 |
|
||
| ^3B2 | 3 | 0.7277836 | 19.80400 | 159730.047 | 98.82 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.5876520 | 15.99082 | 128974.699 | 96.27 |
|
||
| ^1A2 | 2 | 0.5896560 | 16.04536 | 129414.532 | 92.91 |
|
||
| ^1A2 | 3 | 0.8649603 | 23.53677 | 189836.846 | 3.57 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.5560650 | 15.13130 | 122042.166 | 99.06 |
|
||
| ^3A2 | 2 | 0.5771379 | 15.70472 | 126667.122 | 97.98 |
|
||
| ^3A2 | 3 | 0.8271772 | 22.50864 | 181544.419 | 7.34 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -112.2446863374
|
||
2 ^1A1 -112.2309929546
|
||
3 ^1A1 -112.0873726356
|
||
1 ^3A1 -112.3023156512
|
||
2 ^3A1 -112.2728607814
|
||
3 ^3A1 -112.2645863505
|
||
1 ^1B1 -112.4028516401
|
||
2 ^1B1 -112.1838014601
|
||
3 ^1B1 -112.0571181497
|
||
1 ^3B1 -112.4989308901
|
||
2 ^3B1 -112.2317789888
|
||
3 ^3B1 -112.0928664108
|
||
1 ^1B2 -112.4028516401
|
||
2 ^1B2 -112.1838014601
|
||
3 ^1B2 -112.0571181497
|
||
1 ^3B2 -112.4989308901
|
||
2 ^3B2 -112.2317789888
|
||
3 ^3B2 -112.0928664108
|
||
1 ^1A2 -112.2329980843
|
||
2 ^1A2 -112.2309940580
|
||
3 ^1A2 -111.9556897385
|
||
1 ^3A2 -112.2645850293
|
||
2 ^3A2 -112.2435121814
|
||
3 ^3A2 -111.9934728173
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 683.904 100.232
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 14:41:03 2019
|
||
Host name : nazare064.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 11 minutes 24 seconds
|
||
Total wall time used in DALTON: 1 minute 40 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 14:41:03 2019
|
||
Host name : nazare064.cluster
|