8538 lines
361 KiB
Plaintext
8538 lines
361 KiB
Plaintext
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|
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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.
|
||
|
||
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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|
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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,
|
||
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) : Thu Jan 16 08:15:56 2020
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Host name : nazare094.cluster
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* Work memory size : 1280000000 = 9.537 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/HCl/DZ
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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Compilation information
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-----------------------
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Who compiled | blondel-a
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Host | jaws.cluster
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System | Linux-3.10.0-862.9.1.el7.x86_64
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||
CMake generator | Unix Makefiles
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||
Processor | x86_64
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||
64-bit integers | ON
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||
MPI | OFF
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||
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/ifort
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||
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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||
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/icc
|
||
C compiler version | icc (ICC) 18.0.3 20180410
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||
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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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
|
||
C++ compiler version | icpc (ICC) 18.0.3 20180410
|
||
Static linking | ON
|
||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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||
Git branch | master
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||
Configuration time | 2018-07-26 15:11:23.544354
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Content of the .dal input file
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||
----------------------------------
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**DALTON INPUT
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||
.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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.DEROVL
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.DERHAM
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**WAVE FUNCTIONS
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||
.CC
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*CC INP
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||
.CC2
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||
.CCSD
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||
.CC3
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*CCEXCI
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||
.NCCEXCI
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3 3 3 3
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3 3 3 3
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**END OF DALTON INPUT
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Content of the .mol file
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----------------------------
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BASIS
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cc-pVDZ
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CO/Scan
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Dalton Run w/o symmetry
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AtomTypes=2 Charge=0 Cartesian
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Charge=1.0 Atoms=1
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H 0.0000000 0.0000000000 0.000
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Charge=17.0 Atoms=1
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Cl 0.00000000 0.0000000000 1.900
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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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****************************************************************************
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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: 1.00000
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Number of symmetry independent centers: 1
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 1 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
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Atomic type no. 2
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--------------------
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Nuclear charge: 17.00000
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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 = 17 :
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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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|
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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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17 : 0.00000000 0.00000000 0.05322524 Isotope 1
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1 : 0.00000000 0.00000000 -1.84677476 Isotope 1
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|
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The following elements were found: X Y
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|
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SYMGRP: Point group information
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-------------------------------
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@ Full point group is: C(oo,v)
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@ Represented as: C2v
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@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
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* 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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||
|
||
* Character table
|
||
|
||
| E C2z Oxz Oyz
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||
-----+--------------------
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A1 | 1 1 1 1
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B1 | 1 -1 1 -1
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B2 | 1 -1 -1 1
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A2 | 1 1 -1 -1
|
||
|
||
* Direct product table
|
||
|
||
| A1 B1 B2 A2
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||
-----+--------------------
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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
|
||
|
||
|
||
Isotopic Masses
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||
---------------
|
||
|
||
H 1.007825
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||
Cl 34.968853
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||
|
||
Total mass: 35.976678 amu
|
||
Natural abundance: 75.759 %
|
||
|
||
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
|
||
----------------------------------------------------------------------
|
||
H 1 1.0000 7 5 [4s1p|2s1p]
|
||
Cl 1 17.0000 42 19 [12s8p1d|4s3p1d]
|
||
----------------------------------------------------------------------
|
||
total: 2 18.0000 49 24
|
||
----------------------------------------------------------------------
|
||
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
|
||
H : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.8467747550
|
||
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0532252450
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 2 2 2 0
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 H z 3
|
||
2 Cl z 6
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
3 H x 1
|
||
4 Cl x 4
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
5 H y 2
|
||
6 Cl y 5
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
H Cl
|
||
------ ------
|
||
H : 0.000000
|
||
Cl : 1.005437 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr)
|
||
between atoms 2 and 1, "Cl " and "H ".
|
||
|
||
Min HX interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: Cl H 1.005437
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 0.990273 0.000000 1.000000 0.000000
|
||
IC 0.990273 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 510343.13 MHz ( 17.023214 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 8.947368421053 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 13 5 5 1
|
||
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 H s 1
|
||
2 H s 2
|
||
3 H pz 5
|
||
4 Cl s 6
|
||
5 Cl s 7
|
||
6 Cl s 8
|
||
7 Cl s 9
|
||
8 Cl pz 12
|
||
9 Cl pz 15
|
||
10 Cl pz 18
|
||
11 Cl dxx 19
|
||
12 Cl dyy 22
|
||
13 Cl dzz 24
|
||
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
14 H px 3
|
||
15 Cl px 10
|
||
16 Cl px 13
|
||
17 Cl px 16
|
||
18 Cl dxz 21
|
||
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
19 H py 4
|
||
20 Cl py 11
|
||
21 Cl py 14
|
||
22 Cl py 17
|
||
23 Cl dyz 23
|
||
|
||
|
||
Symmetry A2 ( 4)
|
||
|
||
24 Cl dxy 20
|
||
|
||
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 -0.94194559 -2.39418673 -7.98614729
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 10804 ( 23.9% )
|
||
HERMIT - Megabytes written: 0.131
|
||
|
||
Total CPU time used in HERMIT: 0.07 seconds
|
||
Total wall time used in HERMIT: 0.04 seconds
|
||
|
||
|
||
.----------------------------------.
|
||
| End of Integral Section (HERMIT) |
|
||
`----------------------------------'
|
||
|
||
|
||
|
||
.--------------------------------------------.
|
||
| Starting in Wave Function Section (SIRIUS) |
|
||
`--------------------------------------------'
|
||
|
||
NCCEXCI for singlet: 3 3 3 3
|
||
NCCEXCI for triplet: 3 3 3 3
|
||
|
||
*** Output from Huckel module :
|
||
|
||
Using EWMO model: T
|
||
Using EHT model: F
|
||
Number of Huckel orbitals each symmetry: 9 3 3 1
|
||
|
||
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
|
||
-104.884545 -10.696354 -8.074059 -2.564208 -0.685198
|
||
-0.263259 -0.222224 -0.069961 -0.016340
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 2
|
||
-8.072200 -0.506400 -0.055556
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 3
|
||
-8.072200 -0.506400 -0.055556
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 4
|
||
-0.055556
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 16 08:15:56 2020
|
||
Host name : nazare094.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 18
|
||
@ 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 24 | 13 5 5 1
|
||
@ Number of basis functions 24 | 13 5 5 1
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 9 | 5 2 2 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 18 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 -459.856389576 1.48D+00 -4.60D+02 5 2 2 0
|
||
Virial theorem: -V/T = 2.002125
|
||
@ MULPOP H 0.13; Cl -0.13;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -459.997878715 2.94D-01 -1.41D-01 5 2 2 0
|
||
Virial theorem: -V/T = 1.998024
|
||
@ MULPOP H -0.04; Cl 0.04;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -460.006268622 7.96D-02 -8.39D-03 5 2 2 0
|
||
Virial theorem: -V/T = 1.998723
|
||
@ MULPOP H -0.02; Cl 0.02;
|
||
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -460.006996186 1.58D-02 -7.28D-04 5 2 2 0
|
||
Virial theorem: -V/T = 1.998558
|
||
@ MULPOP H -0.00; Cl 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -460.007034964 1.72D-03 -3.88D-05 5 2 2 0
|
||
Virial theorem: -V/T = 1.998558
|
||
@ MULPOP H 0.01; Cl -0.01;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -460.007035338 2.16D-04 -3.74D-07 5 2 2 0
|
||
Virial theorem: -V/T = 1.998562
|
||
@ MULPOP H 0.01; Cl -0.01;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -460.007035344 5.28D-05 -6.10D-09 5 2 2 0
|
||
Virial theorem: -V/T = 1.998562
|
||
@ MULPOP H 0.01; Cl -0.01;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -460.007035344 1.20D-05 -3.77D-10 5 2 2 0
|
||
Virial theorem: -V/T = 1.998562
|
||
@ MULPOP H 0.01; Cl -0.01;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -460.007035344 7.59D-07 -1.71D-11 5 2 2 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -460.007035344200 7.59D-07
|
||
- total time used in SIRFCK : 0.00 seconds
|
||
|
||
|
||
*** SCF orbital energy analysis ***
|
||
|
||
Number of electrons : 18
|
||
Orbital occupations : 5 2 2 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 A1 -104.83034889 -10.56539704 -8.03646148 -1.18485848 -0.67186636
|
||
0.20007702 0.48328644 0.73642572 0.97498498 1.01727144
|
||
1.55985097 3.11804021 3.32926695
|
||
|
||
2 B1 -8.02867767 -0.47953224 0.74038526 0.87343972 1.88456302
|
||
|
||
|
||
3 B2 -8.02867767 -0.47953224 0.74038526 0.87343972 1.88456302
|
||
|
||
|
||
4 A2 0.97498498
|
||
|
||
E(LUMO) : 0.20007702 au (symmetry 1)
|
||
- E(HOMO) : -0.47953224 au (symmetry 3)
|
||
------------------------------------------
|
||
gap : 0.67960926 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.024 0.006
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -460.007035344200
|
||
@ Nuclear repulsion: 8.947368421053
|
||
@ Electronic energy: -468.954403765253
|
||
|
||
@ Final gradient norm: 0.000000759445
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 16 08:15:56 2020
|
||
Host name : nazare094.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 16Jan20 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (A1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 H :s -0.0000 0.0007 -0.0034 0.5245 -0.6575 -0.0755 1.3994
|
||
2 H :s -0.0001 -0.0021 0.0025 -0.2464 0.2711 -2.1125 -0.8007
|
||
3 H :pz -0.0000 0.0002 -0.0008 0.0560 -0.0333 -0.0115 -0.1373
|
||
4 Cl :s 1.0000 -0.0001 0.0000 -0.0021 -0.0016 -0.0256 0.0261
|
||
5 Cl :s 0.0001 -1.0022 0.0069 -0.0208 -0.0037 -0.1488 0.1649
|
||
6 Cl :s 0.0007 -0.0115 -0.0036 0.8577 0.3707 0.0603 0.1978
|
||
7 Cl :s 0.0003 0.0017 0.0009 -0.0914 0.2032 1.5797 -0.7062
|
||
8 Cl :pz -0.0001 0.0075 0.9999 0.0260 -0.0227 0.0039 -0.0630
|
||
9 Cl :pz 0.0000 0.0025 0.0003 -0.1471 0.7623 -0.2704 -0.2443
|
||
10 Cl :pz -0.0001 -0.0024 -0.0014 0.0746 -0.1303 -0.7803 1.0910
|
||
11 Cl :dxx -0.0003 0.0029 0.0007 -0.0054 0.0152 -0.0265 -0.0971
|
||
12 Cl :dyy -0.0003 0.0029 0.0007 -0.0054 0.0152 -0.0265 -0.0971
|
||
13 Cl :dzz -0.0003 0.0023 0.0002 0.0084 -0.0356 -0.0319 0.2654
|
||
|
||
Orbital 8 9 10 11 12 13
|
||
1 H :s 0.0183 0.0000 0.1588 1.7990 3.9537 -2.6876
|
||
2 H :s 0.0009 0.0000 -2.0843 -0.8456 -1.2976 1.9623
|
||
3 H :pz -0.1711 -0.0000 -0.2649 -0.5583 1.8922 -1.0485
|
||
4 Cl :s 0.1155 0.0000 -0.1933 0.0737 -0.0871 0.0846
|
||
5 Cl :s 0.7388 0.0000 -1.2688 0.4765 -0.8533 -0.0229
|
||
6 Cl :s 1.7059 -0.0000 -2.9411 0.8687 -2.8371 -2.2548
|
||
7 Cl :s -2.5024 -0.0000 5.3924 -1.6498 -0.3869 -1.2833
|
||
8 Cl :pz 0.1037 -0.0000 0.0858 -0.0783 0.5462 -0.3570
|
||
9 Cl :pz 1.2385 0.0000 0.9492 -0.1599 2.7967 -1.9076
|
||
10 Cl :pz -1.3827 0.0000 -1.9250 0.7949 -0.8220 1.1258
|
||
11 Cl :dxx 0.0799 -0.5000 -0.2489 0.3374 0.6432 0.9081
|
||
12 Cl :dyy 0.0799 0.5000 -0.2489 0.3374 0.6432 0.9081
|
||
13 Cl :dzz 0.3283 0.0000 -0.0463 -0.4426 -0.4209 1.5220
|
||
|
||
Molecular orbitals for symmetry species 2 (B1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5
|
||
1 H :px 0.0002 -0.0316 0.1139 -0.2833 1.2120
|
||
2 Cl :px 1.0000 0.0019 0.1835 0.0469 -0.0582
|
||
3 Cl :px -0.0019 -0.9689 1.7386 0.4486 -0.4372
|
||
4 Cl :px 0.0002 -0.0220 -2.0390 -0.3548 0.0018
|
||
5 Cl :dxz -0.0003 0.0201 -0.1110 0.8179 0.8297
|
||
|
||
Molecular orbitals for symmetry species 3 (B2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5
|
||
1 H :py 0.0002 -0.0316 0.1139 -0.2833 1.2120
|
||
2 Cl :py 1.0000 0.0019 0.1835 0.0469 -0.0582
|
||
3 Cl :py -0.0019 -0.9689 1.7386 0.4486 -0.4372
|
||
4 Cl :py 0.0002 -0.0220 -2.0390 -0.3548 0.0018
|
||
5 Cl :dyz -0.0003 0.0201 -0.1110 0.8179 0.8297
|
||
|
||
Molecular orbitals for symmetry species 4 (A2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1
|
||
1 Cl :dxy 1.0000
|
||
|
||
Total CPU time used in SIRIUS : 0.05 seconds
|
||
Total wall time used in SIRIUS : 0.01 seconds
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 16 08:15:56 2020
|
||
Host name : nazare094.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 52
|
||
Number of t2 amplitudes : 2653
|
||
Total number of amplitudes in ccsd : 2705
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -460.1614564028539007
|
||
Iter. 1: Coupled cluster CC2 energy : -460.1614560485820675
|
||
Iter. 2: Coupled cluster CC2 energy : -460.1618216372008305
|
||
Iter. 3: Coupled cluster CC2 energy : -460.1618269712532197
|
||
Iter. 4: Coupled cluster CC2 energy : -460.1618234756450647
|
||
Iter. 5: Coupled cluster CC2 energy : -460.1618234834849090
|
||
|
||
CC2 energy converged to within 0.10D-07 is -460.161823483485
|
||
Final 2-norm of the CC vector function: 1.69212768D-05
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -460.0070353442
|
||
|
||
Total MP2 energy: -460.1614564029
|
||
|
||
Total CC2 energy: -460.1618234835
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 2705
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 34
|
||
Start vector guessed from diagonal
|
||
... selected element no. 44
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5743052245 15.6276401165
|
||
2 0.8099251080 22.0391832957
|
||
3 0.8554434393 23.2778000969
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -459.587518259025899
|
||
@@ 1 2 -459.351898375462952
|
||
@@ 1 3 -459.306380044175398
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6276 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3502 %
|
||
|
||
Double Excitation Contribution : 2.6498 %
|
||
|
||
||T1||/||T2|| : 6.0613
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 33 | | 0.979936 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | 0.044052 |
|
||
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.041316 |
|
||
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | 0.061635 |
|
||
| 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | -0.039652 |
|
||
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.042884 |
|
||
| 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.035559 |
|
||
| 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | -0.039652 |
|
||
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.042884 |
|
||
| 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.035559 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9885
|
||
|
||
Printed all single excitations greater than 0.197332
|
||
|
||
Printed all double excitations greater than 0.032556
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0392 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8796 %
|
||
|
||
Double Excitation Contribution : 2.1204 %
|
||
|
||
||T1||/||T2|| : 6.7942
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 34 | | 0.912259 |
|
||
| 2 2 | 2 2 | 45 | | 0.228398 |
|
||
| 3 3 | 2 2 | 51 | | 0.228399 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 2 5 4 | 34 26 | 587 | 0.038718 |
|
||
| 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | 0.037728 |
|
||
| 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | -0.040011 |
|
||
| 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | -0.040011 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9709
|
||
|
||
Printed all single excitations greater than 0.197868
|
||
|
||
Printed all double excitations greater than 0.029123
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2778 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7105 %
|
||
|
||
Double Excitation Contribution : 1.2895 %
|
||
|
||
||T1||/||T2|| : 8.7493
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 44 | | 0.701344 |
|
||
| 3 3 | 1 2 | 50 | | -0.701343 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 3 1 | 1 1 2 4 | 33 10 | 1916 | 0.027183 |
|
||
| 4 3 2 1 | 1 1 2 4 | 17 10 | 2085 | -0.027183 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9926
|
||
|
||
Printed all single excitations greater than 0.198706
|
||
|
||
Printed all double excitations greater than 0.022711
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5358
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 34
|
||
Start vector guessed from diagonal
|
||
... selected element no. 44
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5294351423 14.4066630708
|
||
2 0.7063227524 19.2200197919
|
||
3 0.7626736907 20.7534068234
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -459.632388341205171
|
||
@@ 1 2 -459.455500731082623
|
||
@@ 1 3 -459.399149792822698
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4067 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3196 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1822 % / 0.4982 %
|
||
|
||
||T1||/||T2|| : 12.0817
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 33 | | 0.955340 |
|
||
| 1 1 | 2 5 | 34 | | -0.236313 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.019930 |
|
||
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | 0.019803 |
|
||
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.018600 |
|
||
| 2 1 2 1 | 1 1 2 5 | 44 33 | (+) 979 | -0.017601 |
|
||
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.018903 |
|
||
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.018600 |
|
||
| 3 1 3 1 | 1 1 2 5 | 50 33 | (+) 1258 | -0.017601 |
|
||
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.018903 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
|
||
Printed all single excitations greater than 0.199318
|
||
|
||
|
||
Printed all double excitations greater than 0.016498
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2200 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5085 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1132 % / 0.3783 %
|
||
|
||
||T1||/||T2|| : 14.2286
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 33 | | 0.241468 |
|
||
| 1 1 | 2 5 | 34 | | 0.931888 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.016969 |
|
||
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | 0.014407 |
|
||
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | -0.017978 |
|
||
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | -0.017978 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9633
|
||
|
||
|
||
Printed all single excitations greater than 0.199508
|
||
|
||
|
||
Printed all double excitations greater than 0.014022
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7534 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.7737 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0770 % / 0.1493 %
|
||
|
||
||T1||/||T2|| : 20.9965
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 3 5 | 35 | | -0.210394 |
|
||
| 2 2 | 1 2 | 44 | | 0.668952 |
|
||
| 3 3 | 1 2 | 50 | | 0.668965 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 1 | 4 1 2 4 | 27 10 | (-) 1739 | -0.010611 |
|
||
| 4 2 3 1 | 1 1 2 4 | 33 10 | (-) 1916 | 0.010611 |
|
||
| 4 1 3 2 | 1 4 2 2 | 33 27 | (+) 1933 | -0.010422 |
|
||
| 4 3 2 1 | 1 1 2 4 | 17 10 | (-) 2085 | 0.010613 |
|
||
| 1 3 3 1 | 4 1 2 4 | 29 10 | (-) 2355 | 0.010613 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9695
|
||
|
||
|
||
Printed all single excitations greater than 0.199774
|
||
|
||
|
||
Printed all double excitations greater than 0.009515
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2310
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 24
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
Start vector guessed from diagonal
|
||
... selected element no. 26
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3902255271 10.6185767454
|
||
2 0.6120051101 16.6535061901
|
||
3 0.8399018705 22.8548924957
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -459.771597956423648
|
||
@@ 2 2 -459.549818373357084
|
||
@@ 2 3 -459.321921613025722
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6186 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8417 %
|
||
|
||
Double Excitation Contribution : 2.1583 %
|
||
|
||
||T1||/||T2|| : 6.7330
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 24 | | 0.980789 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.035226 |
|
||
| 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | 0.040130 |
|
||
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.048692 |
|
||
| 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | -0.029659 |
|
||
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.042001 |
|
||
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.039094 |
|
||
| 1 2 2 2 | 1 2 2 1 | 24 42 | 1377 | -0.031099 |
|
||
| 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | 0.031099 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
Printed all single excitations greater than 0.197830
|
||
|
||
Printed all double excitations greater than 0.029382
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6535 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2591 %
|
||
|
||
Double Excitation Contribution : 1.7409 %
|
||
|
||
||T1||/||T2|| : 7.5129
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 25 | | 0.975201 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 6 3 3 | 9 22 | 702 | -0.027531 |
|
||
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.032516 |
|
||
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.047596 |
|
||
| 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | -0.030495 |
|
||
| 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | 0.030495 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
Printed all single excitations greater than 0.198252
|
||
|
||
Printed all double excitations greater than 0.026388
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8549 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9193 %
|
||
|
||
Double Excitation Contribution : 2.0807 %
|
||
|
||
||T1||/||T2|| : 6.8600
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 2 | 26 | | 0.981951 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.042456 |
|
||
| 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | -0.038271 |
|
||
| 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.031336 |
|
||
| 1 2 2 2 | 8 1 2 1 | 31 41 | 1351 | 0.029046 |
|
||
| 1 2 2 2 | 3 2 2 1 | 26 42 | 1379 | -0.029823 |
|
||
| 2 3 1 3 | 2 3 3 2 | 8 52 | 1691 | 0.029823 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
Printed all single excitations greater than 0.197908
|
||
|
||
Printed all double excitations greater than 0.028849
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 4587
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 24
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
Start vector guessed from diagonal
|
||
... selected element no. 26
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3704826889 10.0813467902
|
||
2 0.5673827091 15.4392688916
|
||
3 0.8120441032 22.0968440881
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -459.791340794605787
|
||
@@ 2 2 -459.594440774378882
|
||
@@ 2 3 -459.349779380267819
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0813 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3505 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1797 % / 0.4698 %
|
||
|
||
||T1||/||T2|| : 12.3676
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 24 | | 0.975186 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.017548 |
|
||
| 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | -0.019201 |
|
||
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.025066 |
|
||
| 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | -0.018981 |
|
||
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.020117 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
|
||
Printed all single excitations greater than 0.199349
|
||
|
||
|
||
Printed all double excitations greater than 0.016119
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4393 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5492 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1074 % / 0.3434 %
|
||
|
||
||T1||/||T2|| : 14.8598
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 25 | | 0.970200 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | -0.014737 |
|
||
| 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | 0.014737 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9704
|
||
|
||
|
||
Printed all single excitations greater than 0.199549
|
||
|
||
|
||
Printed all double excitations greater than 0.013429
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0968 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4616 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1318 % / 0.4065 %
|
||
|
||
||T1||/||T2|| : 13.5921
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 2 | 26 | | 0.976834 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.020920 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
|
||
Printed all single excitations greater than 0.199461
|
||
|
||
|
||
Printed all double excitations greater than 0.014675
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2310
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 26
|
||
Start vector guessed from diagonal
|
||
... selected element no. 27
|
||
Start vector guessed from diagonal
|
||
... selected element no. 28
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3902255271 10.6185767454
|
||
2 0.6120051101 16.6535061901
|
||
3 0.8399018705 22.8548924957
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -459.771597956423591
|
||
@@ 3 2 -459.549818373357084
|
||
@@ 3 3 -459.321921613025722
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6186 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8417 %
|
||
|
||
Double Excitation Contribution : 2.1583 %
|
||
|
||
||T1||/||T2|| : 6.7330
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 26 | | 0.980789 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | 0.031099 |
|
||
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.039094 |
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.035226 |
|
||
| 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | 0.040130 |
|
||
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.042001 |
|
||
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.048692 |
|
||
| 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | -0.029659 |
|
||
| 1 2 3 2 | 4 2 2 2 | 29 45 | 1481 | 0.031099 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
Printed all single excitations greater than 0.197830
|
||
|
||
Printed all double excitations greater than 0.029382
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6535 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2591 %
|
||
|
||
Double Excitation Contribution : 1.7409 %
|
||
|
||
||T1||/||T2|| : 7.5129
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 27 | | 0.975201 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 6 3 3 | 9 22 | 702 | -0.027531 |
|
||
| 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | 0.030495 |
|
||
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.032516 |
|
||
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.047596 |
|
||
| 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | 0.030495 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
Printed all single excitations greater than 0.198252
|
||
|
||
Printed all double excitations greater than 0.026388
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8549 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9193 %
|
||
|
||
Double Excitation Contribution : 2.0807 %
|
||
|
||
||T1||/||T2|| : 6.8600
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 2 | 28 | | 0.981951 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 3 1 4 | 1 27 | 859 | 0.029823 |
|
||
| 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | -0.038271 |
|
||
| 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.031336 |
|
||
| 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | -0.042456 |
|
||
| 1 2 3 2 | 5 1 2 2 | 30 44 | 1449 | 0.029046 |
|
||
| 1 2 3 2 | 6 2 2 2 | 31 45 | 1483 | 0.029823 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
Printed all single excitations greater than 0.197908
|
||
|
||
Printed all double excitations greater than 0.028849
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 4587
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 26
|
||
Start vector guessed from diagonal
|
||
... selected element no. 27
|
||
Start vector guessed from diagonal
|
||
... selected element no. 28
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3704826889 10.0813467902
|
||
2 0.5673827091 15.4392688916
|
||
3 0.8120441032 22.0968440881
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -459.791340794605787
|
||
@@ 3 2 -459.594440774378882
|
||
@@ 3 3 -459.349779380267819
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0813 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3505 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1797 % / 0.4698 %
|
||
|
||
||T1||/||T2|| : 12.3676
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 26 | | 0.975186 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.017548 |
|
||
| 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | -0.019201 |
|
||
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.020117 |
|
||
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.025066 |
|
||
| 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | 0.018981 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
|
||
Printed all single excitations greater than 0.199349
|
||
|
||
|
||
Printed all double excitations greater than 0.016119
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4393 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5492 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1074 % / 0.3434 %
|
||
|
||
||T1||/||T2|| : 14.8598
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 27 | | 0.970200 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | 0.014737 |
|
||
| 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | 0.014737 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9704
|
||
|
||
|
||
Printed all single excitations greater than 0.199549
|
||
|
||
|
||
Printed all double excitations greater than 0.013429
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0968 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4616 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1318 % / 0.4065 %
|
||
|
||
||T1||/||T2|| : 13.5921
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 2 | 28 | | 0.976834 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | 0.020920 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
|
||
Printed all single excitations greater than 0.199461
|
||
|
||
|
||
Printed all double excitations greater than 0.014675
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1990
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 9
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8547664329 23.2593778162
|
||
2 0.8554435171 23.2778022128
|
||
3 0.9209963982 25.0615868485
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.307057050555727
|
||
@@ 4 2 -459.306379966418945
|
||
@@ 4 3 -459.240827085246508
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2594 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5572 %
|
||
|
||
Double Excitation Contribution : 1.4428 %
|
||
|
||
||T1||/||T2|| : 8.2649
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | 0.699639 |
|
||
| 3 2 | 1 2 | 9 | | -0.699634 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.027128 |
|
||
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.027128 |
|
||
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.027128 |
|
||
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.027128 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9909
|
||
|
||
Printed all single excitations greater than 0.198552
|
||
|
||
Printed all double excitations greater than 0.024024
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2778 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5563 %
|
||
|
||
Double Excitation Contribution : 1.4437 %
|
||
|
||
||T1||/||T2|| : 8.2622
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | 0.700781 |
|
||
| 3 2 | 1 2 | 9 | | 0.700809 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | -0.027162 |
|
||
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.027161 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9918
|
||
|
||
Printed all single excitations greater than 0.198551
|
||
|
||
Printed all double excitations greater than 0.024031
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.0616 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6444 %
|
||
|
||
Double Excitation Contribution : 1.3556 %
|
||
|
||
||T1||/||T2|| : 8.5305
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 2 | 16 | | 0.700001 |
|
||
| 3 2 | 2 2 | 10 | | -0.699991 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 2 2 2 4 | 27 11 | 357 | 0.028706 |
|
||
| 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | -0.028706 |
|
||
| 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | 0.028706 |
|
||
| 3 1 1 2 | 2 6 4 2 | 11 29 | 935 | 0.028706 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9916
|
||
|
||
Printed all single excitations greater than 0.198640
|
||
|
||
Printed all double excitations greater than 0.023286
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3963
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 9
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8172167354 22.2375985693
|
||
2 0.8575011544 23.3337933727
|
||
3 0.8816147334 23.9899572363
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.344606748101569
|
||
@@ 4 2 -459.304322329092656
|
||
@@ 4 3 -459.280208750065015
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2376 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6229 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0926 % / 0.2844 %
|
||
|
||
||T1||/||T2|| : 16.2542
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | 0.703149 |
|
||
| 3 2 | 1 2 | 9 | | 0.703149 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.012812 |
|
||
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.012812 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9946
|
||
|
||
|
||
Printed all single excitations greater than 0.199623
|
||
|
||
|
||
Printed all double excitations greater than 0.012281
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.3338 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5711 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0896 % / 0.3392 %
|
||
|
||
||T1||/||T2|| : 15.2371
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | 0.703587 |
|
||
| 3 2 | 1 2 | 9 | | -0.703586 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 4 4 | 10 10 | (-) 307 | -0.009984 |
|
||
| 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | 0.002925 |
|
||
| 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | -0.009614 |
|
||
| 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | 0.002925 |
|
||
| 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | -0.004247 |
|
||
| 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | -0.005517 |
|
||
| 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | -0.004247 |
|
||
| 3 2 1 1 | 1 1 5 5 | 13 13 | (-) 409 | -0.002784 |
|
||
| 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | -0.005646 |
|
||
| 3 2 1 1 | 3 1 5 5 | 15 13 | (-) 411 | -0.002714 |
|
||
| 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | -0.005517 |
|
||
| 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | -0.009614 |
|
||
| 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | -0.005646 |
|
||
| 3 2 1 1 | 1 3 5 5 | 13 15 | (-) 475 | -0.002714 |
|
||
| 1 2 3 1 | 7 1 1 4 | 24 10 | (-) 321 | 0.005383 |
|
||
| 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | -0.008532 |
|
||
| 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | -0.007972 |
|
||
| 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | -0.004358 |
|
||
| 1 2 3 1 | 4 1 2 4 | 29 10 | (-) 326 | 0.002928 |
|
||
| 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | -0.005684 |
|
||
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.007972 |
|
||
| 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | -0.003437 |
|
||
| 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | -0.005308 |
|
||
| 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | 0.003131 |
|
||
| 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | 0.005308 |
|
||
| 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.006306 |
|
||
| 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | 0.005028 |
|
||
| 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | 0.003322 |
|
||
| 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | -0.005387 |
|
||
| 1 2 3 1 | 8 2 2 5 | 33 14 | (-) 462 | -0.003322 |
|
||
| 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | 0.005684 |
|
||
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.007972 |
|
||
| 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | 0.005308 |
|
||
| 3 1 1 2 | 2 2 5 1 | 14 17 | (-) 542 | -0.003322 |
|
||
| 3 1 1 2 | 1 3 4 2 | 10 26 | (-) 835 | 0.005383 |
|
||
| 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | 0.006306 |
|
||
| 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.008532 |
|
||
| 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | -0.003437 |
|
||
| 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | 0.005028 |
|
||
| 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | 0.007972 |
|
||
| 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | 0.005308 |
|
||
| 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | -0.003322 |
|
||
| 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | -0.004358 |
|
||
| 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | -0.005387 |
|
||
| 3 1 1 2 | 1 8 4 2 | 10 31 | (-) 1000 | 0.002928 |
|
||
| 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | 0.003131 |
|
||
| 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | -0.005016 |
|
||
| 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | -0.004695 |
|
||
| 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | -0.005558 |
|
||
| 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | 0.005227 |
|
||
| 1 1 3 2 | 8 2 2 1 | 33 17 | (-) 561 | 0.010122 |
|
||
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.002662 |
|
||
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.008881 |
|
||
| 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | 0.004036 |
|
||
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | 0.005016 |
|
||
| 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | -0.005016 |
|
||
| 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | 0.010654 |
|
||
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | 0.008881 |
|
||
| 1 1 3 2 | 1 4 2 2 | 26 27 | (-) 884 | 0.003330 |
|
||
| 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | -0.007890 |
|
||
| 1 1 3 2 | 4 4 2 2 | 29 27 | (-) 887 | 0.003794 |
|
||
| 1 1 3 2 | 7 5 1 2 | 24 28 | (+) 915 | 0.004077 |
|
||
| 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | 0.004036 |
|
||
| 1 1 3 2 | 8 5 1 2 | 25 28 | (+) 916 | -0.004734 |
|
||
| 1 1 3 2 | 8 5 1 2 | 25 28 | (-) 916 | 0.003329 |
|
||
| 1 1 3 2 | 1 5 2 2 | 26 28 | (-) 917 | 0.004731 |
|
||
| 1 1 3 2 | 2 5 2 2 | 27 28 | (-) 918 | 0.004696 |
|
||
| 1 1 3 2 | 3 5 2 2 | 28 28 | (-) 919 | -0.003736 |
|
||
| 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | -0.004696 |
|
||
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | -0.005015 |
|
||
| 1 1 3 2 | 1 6 2 2 | 26 29 | (-) 950 | -0.004695 |
|
||
| 1 1 3 2 | 2 6 2 2 | 27 29 | (-) 951 | -0.010122 |
|
||
| 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | 0.005227 |
|
||
| 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | 0.005558 |
|
||
| 1 1 3 2 | 7 7 1 2 | 24 30 | (+) 981 | -0.003829 |
|
||
| 1 1 3 2 | 8 7 1 2 | 25 30 | (+) 982 | 0.007685 |
|
||
| 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | -0.007890 |
|
||
| 1 1 3 2 | 1 7 2 2 | 26 30 | (-) 983 | -0.003736 |
|
||
| 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | -0.005227 |
|
||
| 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | 0.005227 |
|
||
| 1 1 3 2 | 8 8 1 2 | 25 31 | (-) 1015 | 0.003794 |
|
||
| 1 1 3 2 | 1 8 2 2 | 26 31 | (+) 1016 | -0.003003 |
|
||
| 1 1 3 2 | 3 8 2 2 | 28 31 | (+) 1018 | 0.002666 |
|
||
| 4 1 1 1 | 1 5 2 2 | 2 13 | (-) 1295 | -0.007969 |
|
||
| 4 1 1 1 | 1 8 3 2 | 3 16 | (-) 1347 | -0.004798 |
|
||
| 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | -0.003535 |
|
||
| 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | -0.005684 |
|
||
| 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | -0.007969 |
|
||
| 4 1 1 1 | 1 3 3 4 | 3 27 | (+) 1534 | 0.003552 |
|
||
| 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | -0.010612 |
|
||
| 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | 0.003563 |
|
||
| 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | -0.004548 |
|
||
| 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | 0.005100 |
|
||
| 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | -0.004799 |
|
||
| 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | -0.003621 |
|
||
| 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | -0.005947 |
|
||
| 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | 0.004386 |
|
||
| 3 1 2 1 | 1 6 2 4 | 9 30 | (-) 1591 | -0.003530 |
|
||
| 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | 0.006649 |
|
||
| 3 1 2 1 | 1 2 2 5 | 9 34 | (-) 1659 | -0.003822 |
|
||
| 2 1 3 1 | 2 4 1 2 | 13 12 | (-) 1289 | 0.007969 |
|
||
| 2 1 3 1 | 3 7 1 2 | 14 15 | (-) 1341 | 0.004798 |
|
||
| 2 1 3 1 | 2 2 2 4 | 16 26 | (-) 1530 | 0.002627 |
|
||
| 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | -0.004778 |
|
||
| 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | 0.005390 |
|
||
| 4 2 1 2 | 1 2 5 2 | 5 45 | (-) 1842 | -0.002627 |
|
||
| 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.004778 |
|
||
| 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | 0.003535 |
|
||
| 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | -0.005684 |
|
||
| 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | -0.007969 |
|
||
| 3 2 2 2 | 1 2 2 2 | 9 45 | (+) 1846 | -0.003552 |
|
||
| 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | 0.003621 |
|
||
| 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | 0.004548 |
|
||
| 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | -0.005100 |
|
||
| 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | -0.004798 |
|
||
| 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | 0.010612 |
|
||
| 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | -0.005390 |
|
||
| 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | -0.006649 |
|
||
| 3 3 2 3 | 1 3 2 2 | 9 52 | (-) 1965 | 0.003822 |
|
||
| 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | 0.005947 |
|
||
| 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | -0.004386 |
|
||
| 2 3 3 3 | 1 2 2 1 | 15 48 | (-) 1903 | 0.003530 |
|
||
| 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | -0.003563 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9970
|
||
|
||
|
||
Printed all single excitations greater than 0.199571
|
||
|
||
|
||
Printed all double excitations greater than 0.002620
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.9900 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.7052 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0650 % / 0.2299 %
|
||
|
||
||T1||/||T2|| : 18.3891
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 2 | 16 | | 0.700381 |
|
||
| 3 2 | 2 2 | 10 | | 0.700387 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | -0.013569 |
|
||
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | 0.013568 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
|
||
Printed all single excitations greater than 0.199705
|
||
|
||
|
||
Printed all double excitations greater than 0.010860
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 52
|
||
Number of t2 amplitudes : 2653
|
||
Total number of amplitudes in ccsd : 2705
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -460.1618234834849090
|
||
Iter. 1: Coupled cluster CCSD energy : -460.1734910769077942
|
||
Iter. 2: Coupled cluster CCSD energy : -460.1759443290620766
|
||
Iter. 3: Coupled cluster CCSD energy : -460.1760317451229980
|
||
Iter. 4: Coupled cluster CCSD energy : -460.1760325123958637
|
||
Iter. 5: Coupled cluster CCSD energy : -460.1760295141199890
|
||
Iter. 6: Coupled cluster CCSD energy : -460.1760302969464078
|
||
Iter. 7: Coupled cluster CCSD energy : -460.1760302889077252
|
||
|
||
CCSD energy converged to within 0.10D-07 is -460.176030288908
|
||
Final 2-norm of the CC vector function: 3.90596757D-06
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -460.0070353442
|
||
|
||
Total RSTAR energy: -460.1618234835
|
||
|
||
Total CCSD energy: -460.1760302889
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 2705
|
||
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 0.5678651868 15.4523977787
|
||
2 0.8010280486 21.7970819932
|
||
3 0.8496208769 23.1193601129
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -459.608165102063424
|
||
@@ 1 2 -459.375002240316064
|
||
@@ 1 3 -459.326409412051873
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4524 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8674 %
|
||
|
||
Double Excitation Contribution : 4.1326 %
|
||
|
||
||T1||/||T2|| : 4.8164
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 33 | | 0.972441 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | 0.051570 |
|
||
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.048597 |
|
||
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | 0.076520 |
|
||
| 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | -0.044262 |
|
||
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.044593 |
|
||
| 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.046985 |
|
||
| 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | -0.044262 |
|
||
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.044593 |
|
||
| 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.046985 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9843
|
||
|
||
Printed all single excitations greater than 0.195824
|
||
|
||
Printed all double excitations greater than 0.040658
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7971 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9506 %
|
||
|
||
Double Excitation Contribution : 4.0494 %
|
||
|
||
||T1||/||T2|| : 4.8677
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 34 | | 0.900707 |
|
||
| 2 2 | 2 2 | 45 | | 0.224735 |
|
||
| 3 3 | 2 2 | 51 | | 0.224735 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 2 5 4 | 34 26 | 587 | 0.048589 |
|
||
| 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | 0.055021 |
|
||
| 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | -0.046403 |
|
||
| 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | -0.046403 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9602
|
||
|
||
Printed all single excitations greater than 0.195909
|
||
|
||
Printed all double excitations greater than 0.040246
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1194 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2545 %
|
||
|
||
Double Excitation Contribution : 2.7455 %
|
||
|
||
||T1||/||T2|| : 5.9517
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 44 | | 0.696450 |
|
||
| 3 3 | 1 2 | 50 | | -0.696450 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | -0.043002 |
|
||
| 1 1 2 2 | 4 1 2 2 | 27 24 | 1753 | -0.034037 |
|
||
| 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | 0.043002 |
|
||
| 1 1 3 3 | 4 1 2 2 | 29 26 | 2371 | -0.034037 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9880
|
||
|
||
Printed all single excitations greater than 0.197235
|
||
|
||
Printed all double excitations greater than 0.033139
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5358
|
||
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 0.5245921666 14.2748789977
|
||
2 0.7012073300 19.0808220670
|
||
3 0.7610167888 20.7083202316
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -459.651438122352772
|
||
@@ 1 2 -459.474822958924449
|
||
@@ 1 3 -459.415013500060184
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2749 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0118 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1865 % / 0.8017 %
|
||
|
||
||T1||/||T2|| : 10.0095
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 33 | | 0.954914 |
|
||
| 1 1 | 2 5 | 34 | | -0.233865 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.023655 |
|
||
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | 0.024509 |
|
||
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.021337 |
|
||
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.020720 |
|
||
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.020960 |
|
||
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.021337 |
|
||
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.020720 |
|
||
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.020960 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.199009
|
||
|
||
|
||
Printed all double excitations greater than 0.019882
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0808 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2055 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1201 % / 0.6744 %
|
||
|
||
||T1||/||T2|| : 11.1744
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 33 | | 0.238149 |
|
||
| 1 1 | 2 5 | 34 | | 0.933675 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.022648 |
|
||
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | 0.019000 |
|
||
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | -0.022515 |
|
||
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | -0.022515 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9645
|
||
|
||
|
||
Printed all single excitations greater than 0.199204
|
||
|
||
|
||
Printed all double excitations greater than 0.017827
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7083 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6329 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1054 % / 0.2617 %
|
||
|
||
||T1||/||T2|| : 16.4749
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 3 5 | 35 | | -0.202924 |
|
||
| 2 2 | 1 2 | 44 | | 0.668962 |
|
||
| 3 3 | 1 2 | 50 | | 0.668964 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 2 2 | 50 44 | (+) 1269 | -0.012311 |
|
||
| 1 2 2 1 | 4 1 2 4 | 27 10 | (-) 1739 | -0.013163 |
|
||
| 4 2 3 1 | 1 1 2 4 | 33 10 | (-) 1916 | 0.013163 |
|
||
| 4 3 2 1 | 1 1 2 4 | 17 10 | (-) 2085 | 0.013163 |
|
||
| 1 3 3 1 | 4 1 2 4 | 29 10 | (-) 2355 | 0.013163 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9680
|
||
|
||
|
||
Printed all single excitations greater than 0.199633
|
||
|
||
|
||
Printed all double excitations greater than 0.012117
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2310
|
||
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 0.3873454315 10.5402053592
|
||
2 0.6076593268 16.5352514097
|
||
3 0.8303085883 22.5938460091
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -459.788684857382350
|
||
@@ 2 2 -459.568370962129620
|
||
@@ 2 3 -459.345721700607101
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5402 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9396 %
|
||
|
||
Double Excitation Contribution : 3.0604 %
|
||
|
||
||T1||/||T2|| : 5.6281
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 24 | | 0.976023 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.040598 |
|
||
| 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | 0.042521 |
|
||
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.057842 |
|
||
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.044312 |
|
||
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.053375 |
|
||
| 1 2 2 2 | 1 2 2 1 | 24 42 | 1377 | -0.037157 |
|
||
| 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | 0.037157 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
Printed all single excitations greater than 0.196916
|
||
|
||
Printed all double excitations greater than 0.034988
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5353 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1540 %
|
||
|
||
Double Excitation Contribution : 2.8460 %
|
||
|
||
||T1||/||T2|| : 5.8427
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 25 | | 0.969679 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.044087 |
|
||
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.066134 |
|
||
| 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | -0.036328 |
|
||
| 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | 0.036328 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
Printed all single excitations greater than 0.197133
|
||
|
||
Printed all double excitations greater than 0.033740
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5938 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9239 %
|
||
|
||
Double Excitation Contribution : 4.0761 %
|
||
|
||
||T1||/||T2|| : 4.8511
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 2 | 26 | | 0.971869 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.040708 |
|
||
| 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.057612 |
|
||
| 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | -0.054657 |
|
||
| 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.045497 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
Printed all single excitations greater than 0.195881
|
||
|
||
Printed all double excitations greater than 0.040379
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 4587
|
||
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 0.3682830526 10.0214916413
|
||
2 0.5645328911 15.3617213980
|
||
3 0.8044027107 21.8889112192
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -459.807747236343857
|
||
@@ 2 2 -459.611497397839969
|
||
@@ 2 3 -459.371627578250411
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0215 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1597 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1743 % / 0.6659 %
|
||
|
||
||T1||/||T2|| : 10.8631
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 24 | | 0.974262 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.020966 |
|
||
| 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | -0.020844 |
|
||
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.029720 |
|
||
| 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | -0.018368 |
|
||
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.021779 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
|
||
Printed all single excitations greater than 0.199158
|
||
|
||
|
||
Printed all double excitations greater than 0.018333
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3617 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3434 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1040 % / 0.5526 %
|
||
|
||
||T1||/||T2|| : 12.3003
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 25 | | 0.969653 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | -0.016687 |
|
||
| 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | 0.016806 |
|
||
| 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | -0.018915 |
|
||
| 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | 0.018915 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9703
|
||
|
||
|
||
Printed all single excitations greater than 0.199342
|
||
|
||
|
||
Printed all double excitations greater than 0.016206
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8889 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0100 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1443 % / 0.8457 %
|
||
|
||
||T1||/||T2|| : 10.0003
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 2 | 26 | | 0.976169 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.023332 |
|
||
| 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | 0.021231 |
|
||
| 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.030819 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9772
|
||
|
||
|
||
Printed all single excitations greater than 0.199007
|
||
|
||
|
||
Printed all double excitations greater than 0.019900
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2310
|
||
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 0.3873454315 10.5402053592
|
||
2 0.6076593268 16.5352514097
|
||
3 0.8303085883 22.5938460091
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -459.788684857382350
|
||
@@ 3 2 -459.568370962129620
|
||
@@ 3 3 -459.345721700607101
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5402 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9396 %
|
||
|
||
Double Excitation Contribution : 3.0604 %
|
||
|
||
||T1||/||T2|| : 5.6281
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 26 | | 0.976023 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | 0.037157 |
|
||
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.053375 |
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.040598 |
|
||
| 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | 0.042521 |
|
||
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.044312 |
|
||
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.057842 |
|
||
| 1 2 3 2 | 4 2 2 2 | 29 45 | 1481 | 0.037157 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
Printed all single excitations greater than 0.196916
|
||
|
||
Printed all double excitations greater than 0.034988
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5353 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1540 %
|
||
|
||
Double Excitation Contribution : 2.8460 %
|
||
|
||
||T1||/||T2|| : 5.8427
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 27 | | 0.969679 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | 0.036328 |
|
||
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.044087 |
|
||
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.066134 |
|
||
| 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | 0.036328 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
Printed all single excitations greater than 0.197133
|
||
|
||
Printed all double excitations greater than 0.033740
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5938 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9239 %
|
||
|
||
Double Excitation Contribution : 4.0761 %
|
||
|
||
||T1||/||T2|| : 4.8511
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 2 | 28 | | 0.971869 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.040708 |
|
||
| 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | -0.054657 |
|
||
| 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.045497 |
|
||
| 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | -0.057612 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
Printed all single excitations greater than 0.195881
|
||
|
||
Printed all double excitations greater than 0.040379
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 4587
|
||
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 0.3682830526 10.0214916413
|
||
2 0.5645328911 15.3617213980
|
||
3 0.8044027107 21.8889112192
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -459.807747236343857
|
||
@@ 3 2 -459.611497397839969
|
||
@@ 3 3 -459.371627578250411
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0215 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1597 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1743 % / 0.6659 %
|
||
|
||
||T1||/||T2|| : 10.8631
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 26 | | 0.974262 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.020966 |
|
||
| 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | -0.020844 |
|
||
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.021779 |
|
||
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.029720 |
|
||
| 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | 0.018368 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
|
||
Printed all single excitations greater than 0.199158
|
||
|
||
|
||
Printed all double excitations greater than 0.018333
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3617 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3434 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1040 % / 0.5526 %
|
||
|
||
||T1||/||T2|| : 12.3003
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 27 | | 0.969653 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | -0.016687 |
|
||
| 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | 0.018915 |
|
||
| 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | 0.016806 |
|
||
| 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | 0.018915 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9703
|
||
|
||
|
||
Printed all single excitations greater than 0.199342
|
||
|
||
|
||
Printed all double excitations greater than 0.016206
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8889 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0100 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1443 % / 0.8457 %
|
||
|
||
||T1||/||T2|| : 10.0003
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 2 | 28 | | 0.976169 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.023332 |
|
||
| 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.021231 |
|
||
| 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | 0.030819 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9772
|
||
|
||
|
||
Printed all single excitations greater than 0.199007
|
||
|
||
|
||
Printed all double excitations greater than 0.019900
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1990
|
||
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 0.8478100150 23.0700840549
|
||
2 0.8496206825 23.1193548243
|
||
3 0.9154110865 24.9096027852
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.328220273919385
|
||
@@ 4 2 -459.326409606403899
|
||
@@ 4 3 -459.260619202394764
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0701 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0710 %
|
||
|
||
Double Excitation Contribution : 2.9290 %
|
||
|
||
||T1||/||T2|| : 5.7569
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | 0.694732 |
|
||
| 3 2 | 1 2 | 9 | | -0.694732 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | 0.023627 |
|
||
| 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | -0.013242 |
|
||
| 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | 0.013242 |
|
||
| 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | 0.017116 |
|
||
| 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | 0.008727 |
|
||
| 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | -0.023627 |
|
||
| 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | -0.017116 |
|
||
| 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | -0.008727 |
|
||
| 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | 0.015629 |
|
||
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.033697 |
|
||
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.033697 |
|
||
| 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.007071 |
|
||
| 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | 0.018661 |
|
||
| 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | -0.018661 |
|
||
| 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.016750 |
|
||
| 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | 0.012641 |
|
||
| 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | -0.012670 |
|
||
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.033697 |
|
||
| 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | 0.018661 |
|
||
| 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.016750 |
|
||
| 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | -0.015629 |
|
||
| 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | -0.007071 |
|
||
| 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | -0.012641 |
|
||
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.033697 |
|
||
| 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | 0.018661 |
|
||
| 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | 0.012670 |
|
||
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.034162 |
|
||
| 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | 0.014610 |
|
||
| 1 1 3 2 | 1 2 2 1 | 26 17 | 554 | -0.014756 |
|
||
| 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | 0.027254 |
|
||
| 1 1 3 2 | 4 2 2 1 | 29 17 | 557 | -0.010093 |
|
||
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.014281 |
|
||
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | -0.034162 |
|
||
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.034162 |
|
||
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | 0.014281 |
|
||
| 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | 0.014610 |
|
||
| 1 1 3 2 | 3 4 2 2 | 28 27 | 886 | -0.008447 |
|
||
| 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | -0.014610 |
|
||
| 1 1 3 2 | 2 5 2 2 | 27 28 | 918 | -0.014756 |
|
||
| 1 1 3 2 | 8 5 2 2 | 33 28 | 924 | 0.014756 |
|
||
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | -0.034162 |
|
||
| 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | 0.014610 |
|
||
| 1 1 3 2 | 1 6 2 2 | 26 29 | 950 | -0.014756 |
|
||
| 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | 0.027254 |
|
||
| 1 1 3 2 | 4 6 2 2 | 29 29 | 953 | -0.010093 |
|
||
| 1 1 3 2 | 8 7 1 2 | 25 30 | 982 | 0.008447 |
|
||
| 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | 0.027254 |
|
||
| 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | -0.027254 |
|
||
| 1 1 3 2 | 2 8 2 2 | 27 31 | 1017 | -0.010093 |
|
||
| 1 1 3 2 | 8 8 2 2 | 33 31 | 1023 | 0.010093 |
|
||
| 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | -0.024633 |
|
||
| 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | -0.016386 |
|
||
| 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | 0.024633 |
|
||
| 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | 0.021557 |
|
||
| 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | 0.008290 |
|
||
| 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | -0.014520 |
|
||
| 4 1 1 1 | 1 2 3 5 | 3 34 | 1653 | 0.006853 |
|
||
| 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | -0.012814 |
|
||
| 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | 0.016386 |
|
||
| 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | 0.021557 |
|
||
| 3 1 2 1 | 1 6 2 4 | 9 30 | 1591 | 0.007356 |
|
||
| 3 1 2 1 | 2 6 2 4 | 10 30 | 1592 | 0.007301 |
|
||
| 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | -0.014520 |
|
||
| 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | 0.024633 |
|
||
| 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | 0.016386 |
|
||
| 2 1 3 1 | 2 2 2 4 | 16 26 | 1530 | -0.006943 |
|
||
| 4 2 1 2 | 1 2 5 2 | 5 45 | 1842 | 0.006943 |
|
||
| 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | 0.024633 |
|
||
| 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | -0.021557 |
|
||
| 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | 0.012814 |
|
||
| 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | 0.016386 |
|
||
| 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | -0.021557 |
|
||
| 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | -0.008290 |
|
||
| 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | 0.014520 |
|
||
| 2 3 3 3 | 1 2 2 1 | 15 48 | 1903 | -0.007356 |
|
||
| 2 3 3 3 | 2 2 2 1 | 16 48 | 1904 | -0.007301 |
|
||
| 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | 0.014520 |
|
||
| 2 3 3 3 | 1 3 2 2 | 15 52 | 1971 | -0.006853 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9963
|
||
|
||
Printed all single excitations greater than 0.197049
|
||
|
||
Printed all double excitations greater than 0.006846
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1194 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9066 %
|
||
|
||
Double Excitation Contribution : 3.0934 %
|
||
|
||
||T1||/||T2|| : 5.5971
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | 0.695203 |
|
||
| 3 2 | 1 2 | 9 | | 0.695203 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.042926 |
|
||
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.042926 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
Printed all single excitations greater than 0.196882
|
||
|
||
Printed all double excitations greater than 0.035176
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.9096 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4392 %
|
||
|
||
Double Excitation Contribution : 2.5608 %
|
||
|
||
||T1||/||T2|| : 6.1685
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 2 | 16 | | 0.696169 |
|
||
| 3 2 | 2 2 | 10 | | -0.696169 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 2 2 2 4 | 27 11 | 357 | 0.036068 |
|
||
| 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | -0.036068 |
|
||
| 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | 0.036068 |
|
||
| 3 1 1 2 | 2 6 4 2 | 11 29 | 935 | 0.036068 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9872
|
||
|
||
Printed all single excitations greater than 0.197423
|
||
|
||
Printed all double excitations greater than 0.032005
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3963
|
||
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 0.8129707178 22.1220585547
|
||
2 0.8488537514 23.0984855684
|
||
3 0.8779126845 23.8892193619
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.363059571062138
|
||
@@ 4 2 -459.327176537472553
|
||
@@ 4 3 -459.298117604364677
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1221 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3504 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0989 % / 0.5507 %
|
||
|
||
||T1||/||T2|| : 12.3669
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | 0.702306 |
|
||
| 3 2 | 1 2 | 9 | | 0.702306 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.016304 |
|
||
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.016304 |
|
||
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | 0.017193 |
|
||
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | 0.017193 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9938
|
||
|
||
|
||
Printed all single excitations greater than 0.199349
|
||
|
||
|
||
Printed all double excitations greater than 0.016120
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0985 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9947 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1305 % / 0.8748 %
|
||
|
||
||T1||/||T2|| : 9.9234
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | 0.702129 |
|
||
| 3 2 | 1 2 | 9 | | -0.702129 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.020702 |
|
||
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.026977 |
|
||
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | 0.026977 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9939
|
||
|
||
|
||
Printed all single excitations greater than 0.198992
|
||
|
||
|
||
Printed all double excitations greater than 0.020053
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8892 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4651 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0705 % / 0.4644 %
|
||
|
||
||T1||/||T2|| : 13.6364
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 2 | 16 | | 0.700045 |
|
||
| 3 2 | 2 2 | 10 | | 0.700045 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | -0.018759 |
|
||
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | 0.018759 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9904
|
||
|
||
|
||
Printed all single excitations greater than 0.199464
|
||
|
||
|
||
Printed all double excitations greater than 0.014627
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 52
|
||
Number of t2 amplitudes : 2653
|
||
Total number of amplitudes in ccsd : 2705
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -460.1760302889077252
|
||
Iter. 1: Coupled cluster CC3 energy : -460.1782062900866208
|
||
Iter. 2: Coupled cluster CC3 energy : -460.1783440446527038
|
||
Iter. 3: Coupled cluster CC3 energy : -460.1783701067395782
|
||
Iter. 4: Coupled cluster CC3 energy : -460.1783699922823985
|
||
Iter. 5: Coupled cluster CC3 energy : -460.1783697170435516
|
||
Iter. 6: Coupled cluster CC3 energy : -460.1783696518203897
|
||
Iter. 7: Coupled cluster CC3 energy : -460.1783696175741056
|
||
Iter. 8: Coupled cluster CC3 energy : -460.1783696188027193
|
||
|
||
CC3 energy converged to within 0.10D-07 is -460.178369618803
|
||
Final 2-norm of the CC vector function: 1.07741387D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -460.0070353442
|
||
|
||
Total RSTAR energy: -460.1760302889
|
||
|
||
Total CC3 energy: -460.1783696188
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 2705
|
||
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= 0.849621
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5664486698 15.4138523897
|
||
2 0.7993066237 21.7502396386
|
||
3 0.8469541761 23.0467954934
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -459.611920948983368
|
||
@@ 1 2 -459.379062995120535
|
||
@@ 1 3 -459.331415442729792
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4139 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2970 %
|
||
|
||
Double Excitation Contribution : 4.7030 %
|
||
|
||
||T1||/||T2|| : 4.5014
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 33 | | 0.969445 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | 0.054726 |
|
||
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.056142 |
|
||
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | 0.081186 |
|
||
| 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | -0.046418 |
|
||
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.048742 |
|
||
| 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.050415 |
|
||
| 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | -0.046418 |
|
||
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.048742 |
|
||
| 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.050415 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
Printed all single excitations greater than 0.195240
|
||
|
||
Printed all double excitations greater than 0.043373
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7502 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5287 %
|
||
|
||
Double Excitation Contribution : 4.4713 %
|
||
|
||
||T1||/||T2|| : 4.6222
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 34 | | 0.898005 |
|
||
| 2 2 | 2 2 | 45 | | 0.223546 |
|
||
| 3 3 | 2 2 | 51 | | 0.223546 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 2 5 4 | 34 26 | 587 | 0.050446 |
|
||
| 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | 0.057704 |
|
||
| 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | -0.048126 |
|
||
| 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | -0.048126 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9575
|
||
|
||
Printed all single excitations greater than 0.195478
|
||
|
||
Printed all double excitations greater than 0.042291
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0468 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2712 %
|
||
|
||
Double Excitation Contribution : 3.7288 %
|
||
|
||
||T1||/||T2|| : 5.0811
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 44 | | 0.692711 |
|
||
| 3 3 | 1 2 | 50 | | -0.692711 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | -0.068600 |
|
||
| 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | 0.068600 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
Printed all single excitations greater than 0.196236
|
||
|
||
Printed all double excitations greater than 0.038620
|
||
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= 0.846954
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.566449 15.413868
|
||
2 0.799308 21.750288
|
||
3 0.846957 23.046870
|
||
|
||
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 -459.331412696240932
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4139 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2970 %
|
||
|
||
Double Excitation Contribution : 4.7030 %
|
||
|
||
||T1||/||T2|| : 4.5014
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 33 | | 0.969445 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | 0.054726 |
|
||
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.056142 |
|
||
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | 0.081186 |
|
||
| 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | -0.046418 |
|
||
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.048742 |
|
||
| 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.050415 |
|
||
| 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | -0.046418 |
|
||
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.048742 |
|
||
| 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.050415 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
Printed all single excitations greater than 0.195240
|
||
|
||
Printed all double excitations greater than 0.043373
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7503 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5287 %
|
||
|
||
Double Excitation Contribution : 4.4713 %
|
||
|
||
||T1||/||T2|| : 4.6222
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 34 | | 0.898005 |
|
||
| 2 2 | 2 2 | 45 | | 0.223546 |
|
||
| 3 3 | 2 2 | 51 | | 0.223546 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 2 5 4 | 34 26 | 587 | 0.050446 |
|
||
| 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | 0.057704 |
|
||
| 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | -0.048126 |
|
||
| 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | -0.048126 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9575
|
||
|
||
Printed all single excitations greater than 0.195478
|
||
|
||
Printed all double excitations greater than 0.042291
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0469 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2712 %
|
||
|
||
Double Excitation Contribution : 3.7288 %
|
||
|
||
||T1||/||T2|| : 5.0811
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 44 | | 0.692711 |
|
||
| 3 3 | 1 2 | 50 | | -0.692711 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | -0.068600 |
|
||
| 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | 0.068600 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
Printed all single excitations greater than 0.196236
|
||
|
||
Printed all double excitations greater than 0.038620
|
||
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= 0.799308
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.566483 15.414789
|
||
2 0.799348 21.751370
|
||
|
||
Converged root to diff. -0.000040 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -459.379021467198129
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4148 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3077 %
|
||
|
||
Double Excitation Contribution : 4.6923 %
|
||
|
||
||T1||/||T2|| : 4.5068
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 33 | | 0.969500 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | 0.054666 |
|
||
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.055980 |
|
||
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | 0.081110 |
|
||
| 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | -0.046377 |
|
||
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.048659 |
|
||
| 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.050355 |
|
||
| 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | -0.046377 |
|
||
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.048659 |
|
||
| 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.050355 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
Printed all single excitations greater than 0.195251
|
||
|
||
Printed all double excitations greater than 0.043323
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7514 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5339 %
|
||
|
||
Double Excitation Contribution : 4.4661 %
|
||
|
||
||T1||/||T2|| : 4.6250
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 34 | | 0.898031 |
|
||
| 2 2 | 2 2 | 45 | | 0.223552 |
|
||
| 3 3 | 2 2 | 51 | | 0.223552 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 2 5 4 | 34 26 | 587 | 0.050413 |
|
||
| 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | 0.057671 |
|
||
| 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | -0.048097 |
|
||
| 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | -0.048097 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9576
|
||
|
||
Printed all single excitations greater than 0.195483
|
||
|
||
Printed all double excitations greater than 0.042266
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.566483
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.566631 15.418821
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.566631
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.566631 15.418820
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -459.611738380290490
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4188 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3539 %
|
||
|
||
Double Excitation Contribution : 4.6461 %
|
||
|
||
||T1||/||T2|| : 4.5303
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 33 | | 0.969743 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | 0.054431 |
|
||
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.055291 |
|
||
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | 0.080799 |
|
||
| 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | -0.046226 |
|
||
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.048333 |
|
||
| 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.050094 |
|
||
| 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | -0.046226 |
|
||
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.048333 |
|
||
| 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.050094 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
Printed all single excitations greater than 0.195299
|
||
|
||
Printed all double excitations greater than 0.043110
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5358
|
||
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= 0.761017
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5237664151 14.2524091585
|
||
2 0.7002199196 19.0539532636
|
||
3 0.7594393315 20.6653954330
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -459.654603203668557
|
||
@@ 1 2 -459.478149699205744
|
||
@@ 1 3 -459.418930287324429
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2524 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9014 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2052 % / 0.8934 %
|
||
|
||
||T1||/||T2|| : 9.4882
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 33 | | 0.954401 |
|
||
| 1 1 | 2 5 | 34 | | -0.233363 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.025140 |
|
||
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | 0.025977 |
|
||
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.022252 |
|
||
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.022342 |
|
||
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.022435 |
|
||
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.022252 |
|
||
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.022342 |
|
||
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.022435 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
|
||
Printed all single excitations greater than 0.198898
|
||
|
||
|
||
Printed all double excitations greater than 0.020963
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0540 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1362 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1295 % / 0.7343 %
|
||
|
||
||T1||/||T2|| : 10.7132
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 33 | | 0.236424 |
|
||
| 1 1 | 2 5 | 34 | | 0.933274 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.023527 |
|
||
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | 0.019801 |
|
||
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | -0.023238 |
|
||
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | -0.023238 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9638
|
||
|
||
|
||
Printed all single excitations greater than 0.199134
|
||
|
||
|
||
Printed all double excitations greater than 0.018588
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6654 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6100 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1107 % / 0.2793 %
|
||
|
||
||T1||/||T2|| : 15.9818
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 3 5 | 35 | | -0.201593 |
|
||
| 2 2 | 1 2 | 44 | | 0.669254 |
|
||
| 3 3 | 1 2 | 50 | | 0.669255 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 2 2 | 50 44 | (+) 1269 | -0.012536 |
|
||
| 1 2 2 1 | 4 1 2 4 | 27 10 | (-) 1739 | -0.013375 |
|
||
| 4 2 3 1 | 1 1 2 4 | 33 10 | (-) 1916 | 0.013375 |
|
||
| 4 3 2 1 | 1 1 2 4 | 17 10 | (-) 2085 | 0.013375 |
|
||
| 1 3 3 1 | 4 1 2 4 | 29 10 | (-) 2355 | 0.013375 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9682
|
||
|
||
|
||
Printed all single excitations greater than 0.199610
|
||
|
||
|
||
Printed all double excitations greater than 0.012490
|
||
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= 0.759439
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.523766 14.252396
|
||
2 0.700220 19.053958
|
||
3 0.759440 20.665416
|
||
|
||
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -459.418929514981471
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2524 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9014 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2052 % / 0.8934 %
|
||
|
||
||T1||/||T2|| : 9.4882
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 33 | | 0.954401 |
|
||
| 1 1 | 2 5 | 34 | | -0.233362 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.025140 |
|
||
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | 0.025977 |
|
||
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.022252 |
|
||
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.022342 |
|
||
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.022435 |
|
||
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.022252 |
|
||
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.022342 |
|
||
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.022435 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
|
||
Printed all single excitations greater than 0.198898
|
||
|
||
|
||
Printed all double excitations greater than 0.020963
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0540 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1362 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1295 % / 0.7343 %
|
||
|
||
||T1||/||T2|| : 10.7132
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 33 | | 0.236422 |
|
||
| 1 1 | 2 5 | 34 | | 0.933275 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.023527 |
|
||
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | 0.019801 |
|
||
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | -0.023239 |
|
||
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | -0.023239 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9638
|
||
|
||
|
||
Printed all single excitations greater than 0.199134
|
||
|
||
|
||
Printed all double excitations greater than 0.018588
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6654 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6100 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1107 % / 0.2793 %
|
||
|
||
||T1||/||T2|| : 15.9818
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 3 5 | 35 | | -0.201592 |
|
||
| 2 2 | 1 2 | 44 | | 0.669254 |
|
||
| 3 3 | 1 2 | 50 | | 0.669255 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 2 2 | 50 44 | (+) 1269 | -0.012536 |
|
||
| 1 2 2 1 | 4 1 2 4 | 27 10 | (-) 1739 | -0.013375 |
|
||
| 4 2 3 1 | 1 1 2 4 | 33 10 | (-) 1916 | 0.013375 |
|
||
| 4 3 2 1 | 1 1 2 4 | 17 10 | (-) 2085 | 0.013375 |
|
||
| 1 3 3 1 | 4 1 2 4 | 29 10 | (-) 2355 | 0.013375 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9682
|
||
|
||
|
||
Printed all single excitations greater than 0.199610
|
||
|
||
|
||
Printed all double excitations greater than 0.012490
|
||
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= 0.700220
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.523791 14.253081
|
||
2 0.700252 19.054818
|
||
|
||
Converged root to diff. -0.000032 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -459.478117923477157
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2531 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9034 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2048 % / 0.8918 %
|
||
|
||
||T1||/||T2|| : 9.4968
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 33 | | 0.954414 |
|
||
| 1 1 | 2 5 | 34 | | -0.233361 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.025112 |
|
||
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | 0.025953 |
|
||
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.022234 |
|
||
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.022313 |
|
||
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.022411 |
|
||
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.022234 |
|
||
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.022313 |
|
||
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.022411 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
|
||
Printed all single excitations greater than 0.198900
|
||
|
||
|
||
Printed all double excitations greater than 0.020944
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0548 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1374 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1293 % / 0.7333 %
|
||
|
||
||T1||/||T2|| : 10.7207
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 33 | | 0.236446 |
|
||
| 1 1 | 2 5 | 34 | | 0.933279 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.023515 |
|
||
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | 0.019787 |
|
||
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | -0.023226 |
|
||
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | -0.023226 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9638
|
||
|
||
|
||
Printed all single excitations greater than 0.199136
|
||
|
||
|
||
Printed all double excitations greater than 0.018575
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.523791
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.523871 14.255258
|
||
|
||
Converged root to diff. -0.000080 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -459.654498513690498
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2553 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9099 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2038 % / 0.8864 %
|
||
|
||
||T1||/||T2|| : 9.5253
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 33 | | 0.954454 |
|
||
| 1 1 | 2 5 | 34 | | -0.233340 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.025024 |
|
||
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | 0.025874 |
|
||
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.022187 |
|
||
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.022212 |
|
||
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.022327 |
|
||
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.022187 |
|
||
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.022212 |
|
||
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.022327 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
|
||
Printed all single excitations greater than 0.198907
|
||
|
||
|
||
Printed all double excitations greater than 0.020882
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2310
|
||
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= 0.830309
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3860453001 10.5048269829
|
||
2 0.6056717423 16.4811664853
|
||
3 0.8286276965 22.5481066165
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -459.792324318725434
|
||
@@ 2 2 -459.572697876487268
|
||
@@ 2 3 -459.349741922301973
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5048 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5804 %
|
||
|
||
Double Excitation Contribution : 3.4196 %
|
||
|
||
||T1||/||T2|| : 5.3145
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 24 | | 0.973919 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.047801 |
|
||
| 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | 0.045685 |
|
||
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.061059 |
|
||
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.047762 |
|
||
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.057139 |
|
||
| 1 2 2 2 | 1 2 2 1 | 24 42 | 1377 | -0.037999 |
|
||
| 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | 0.037999 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9824
|
||
|
||
Printed all single excitations greater than 0.196551
|
||
|
||
Printed all double excitations greater than 0.036984
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4812 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9245 %
|
||
|
||
Double Excitation Contribution : 3.0755 %
|
||
|
||
||T1||/||T2|| : 5.6138
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 25 | | 0.968517 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.045830 |
|
||
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.069329 |
|
||
| 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | -0.036934 |
|
||
| 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | 0.036934 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9735
|
||
|
||
Printed all single excitations greater than 0.196900
|
||
|
||
Printed all double excitations greater than 0.035074
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5481 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4163 %
|
||
|
||
Double Excitation Contribution : 4.5837 %
|
||
|
||
||T1||/||T2|| : 4.5625
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 2 | 26 | | 0.969084 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.054619 |
|
||
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.046470 |
|
||
| 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.060706 |
|
||
| 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | -0.056192 |
|
||
| 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.046282 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9763
|
||
|
||
Printed all single excitations greater than 0.195363
|
||
|
||
Printed all double excitations greater than 0.042819
|
||
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= 0.828628
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.386046 10.504844
|
||
2 0.605673 16.481202
|
||
3 0.828629 22.548135
|
||
|
||
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -459.349740885498193
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5048 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5804 %
|
||
|
||
Double Excitation Contribution : 3.4196 %
|
||
|
||
||T1||/||T2|| : 5.3144
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 24 | | 0.973919 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.047801 |
|
||
| 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | 0.045685 |
|
||
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.061059 |
|
||
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.047762 |
|
||
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.057139 |
|
||
| 1 2 2 2 | 1 2 2 1 | 24 42 | 1377 | -0.037999 |
|
||
| 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | 0.037999 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9824
|
||
|
||
Printed all single excitations greater than 0.196551
|
||
|
||
Printed all double excitations greater than 0.036984
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4812 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9245 %
|
||
|
||
Double Excitation Contribution : 3.0755 %
|
||
|
||
||T1||/||T2|| : 5.6138
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 25 | | 0.968517 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.045830 |
|
||
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.069329 |
|
||
| 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | -0.036934 |
|
||
| 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | 0.036934 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9735
|
||
|
||
Printed all single excitations greater than 0.196900
|
||
|
||
Printed all double excitations greater than 0.035074
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5481 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4163 %
|
||
|
||
Double Excitation Contribution : 4.5837 %
|
||
|
||
||T1||/||T2|| : 4.5625
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 2 | 26 | | 0.969084 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.054619 |
|
||
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.046470 |
|
||
| 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.060706 |
|
||
| 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | -0.056192 |
|
||
| 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.046282 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9763
|
||
|
||
Printed all single excitations greater than 0.195363
|
||
|
||
Printed all double excitations greater than 0.042819
|
||
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= 0.605673
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.386173 10.508293
|
||
2 0.605859 16.486259
|
||
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= 0.605859
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.386173 10.508291
|
||
2 0.605859 16.486256
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -459.572510848274362
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5083 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6082 %
|
||
|
||
Double Excitation Contribution : 3.3918 %
|
||
|
||
||T1||/||T2|| : 5.3370
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 24 | | 0.974080 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.047148 |
|
||
| 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | 0.045480 |
|
||
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.060797 |
|
||
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.047476 |
|
||
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.056862 |
|
||
| 1 2 2 2 | 1 2 2 1 | 24 42 | 1377 | -0.037936 |
|
||
| 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | 0.037936 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9824
|
||
|
||
Printed all single excitations greater than 0.196579
|
||
|
||
Printed all double excitations greater than 0.036834
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4863 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9409 %
|
||
|
||
Double Excitation Contribution : 3.0591 %
|
||
|
||
||T1||/||T2|| : 5.6293
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 25 | | 0.968606 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.045707 |
|
||
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.069135 |
|
||
| 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | -0.036895 |
|
||
| 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | 0.036895 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9735
|
||
|
||
Printed all single excitations greater than 0.196917
|
||
|
||
Printed all double excitations greater than 0.034981
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.386173
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.386287 10.511403
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.386287
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.386287 10.511402
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -459.792082697487501
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5114 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6315 %
|
||
|
||
Double Excitation Contribution : 3.3685 %
|
||
|
||
||T1||/||T2|| : 5.3560
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 24 | | 0.974213 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.046628 |
|
||
| 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | 0.045297 |
|
||
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.060580 |
|
||
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.047241 |
|
||
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.056626 |
|
||
| 1 2 2 2 | 1 2 2 1 | 24 42 | 1377 | -0.037882 |
|
||
| 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | 0.037882 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
Printed all single excitations greater than 0.196603
|
||
|
||
Printed all double excitations greater than 0.036707
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 4587
|
||
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= 0.804403
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3672392893 9.9930893994
|
||
2 0.5629985098 15.3199687598
|
||
3 0.8029098306 21.8482878862
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -459.811130329457399
|
||
@@ 2 2 -459.615371109003149
|
||
@@ 2 3 -459.375459788210890
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9931 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0637 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1942 % / 0.7420 %
|
||
|
||
||T1||/||T2|| : 10.2863
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 24 | | 0.973392 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.024483 |
|
||
| 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | -0.022416 |
|
||
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.031511 |
|
||
| 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | -0.019928 |
|
||
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.023444 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
|
||
Printed all single excitations greater than 0.199062
|
||
|
||
|
||
Printed all double excitations greater than 0.019352
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3200 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2822 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1151 % / 0.6027 %
|
||
|
||
||T1||/||T2|| : 11.7607
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 25 | | 0.969414 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | -0.016983 |
|
||
| 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | 0.017510 |
|
||
| 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | -0.019221 |
|
||
| 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | 0.019221 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9701
|
||
|
||
|
||
Printed all single excitations greater than 0.199281
|
||
|
||
|
||
Printed all double excitations greater than 0.016945
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8483 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8540 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1542 % / 0.9918 %
|
||
|
||
||T1||/||T2|| : 9.2875
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 2 | 26 | | 0.975155 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.033111 |
|
||
| 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | 0.026480 |
|
||
| 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.032342 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
|
||
Printed all single excitations greater than 0.198851
|
||
|
||
|
||
Printed all double excitations greater than 0.021410
|
||
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= 0.802910
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.367239 9.993083
|
||
2 0.562999 15.319984
|
||
3 0.802910 21.848293
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -459.375459581960342
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9931 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0637 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1942 % / 0.7420 %
|
||
|
||
||T1||/||T2|| : 10.2863
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 24 | | 0.973392 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.024483 |
|
||
| 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | -0.022416 |
|
||
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.031511 |
|
||
| 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | -0.019928 |
|
||
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.023444 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
|
||
Printed all single excitations greater than 0.199062
|
||
|
||
|
||
Printed all double excitations greater than 0.019352
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3200 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2822 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1151 % / 0.6027 %
|
||
|
||
||T1||/||T2|| : 11.7607
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 25 | | 0.969414 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | -0.016983 |
|
||
| 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | 0.017510 |
|
||
| 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | -0.019221 |
|
||
| 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | 0.019221 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9701
|
||
|
||
|
||
Printed all single excitations greater than 0.199281
|
||
|
||
|
||
Printed all double excitations greater than 0.016945
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8483 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8540 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1542 % / 0.9918 %
|
||
|
||
||T1||/||T2|| : 9.2875
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 2 | 26 | | 0.975155 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.033111 |
|
||
| 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | 0.026480 |
|
||
| 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.032342 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
|
||
Printed all single excitations greater than 0.198851
|
||
|
||
|
||
Printed all double excitations greater than 0.021410
|
||
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= 0.562999
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.367359 9.996348
|
||
2 0.563170 15.324632
|
||
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= 0.563170
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.367359 9.996348
|
||
2 0.563170 15.324631
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -459.615199783278342
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9963 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0716 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1926 % / 0.7358 %
|
||
|
||
||T1||/||T2|| : 10.3302
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 24 | | 0.973467 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.024150 |
|
||
| 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | -0.022305 |
|
||
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.031359 |
|
||
| 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | -0.019786 |
|
||
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.023301 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
|
||
Printed all single excitations greater than 0.199069
|
||
|
||
|
||
Printed all double excitations greater than 0.019271
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3246 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2872 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1141 % / 0.5987 %
|
||
|
||
||T1||/||T2|| : 11.8021
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 25 | | 0.969453 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | -0.016961 |
|
||
| 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | 0.017459 |
|
||
| 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | -0.019201 |
|
||
| 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | 0.019201 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9701
|
||
|
||
|
||
Printed all single excitations greater than 0.199286
|
||
|
||
|
||
Printed all double excitations greater than 0.016886
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.367359
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.367449 9.998792
|
||
|
||
Converged root to diff. -0.000090 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -459.810920767908328
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9988 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0771 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1915 % / 0.7314 %
|
||
|
||
||T1||/||T2|| : 10.3612
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 24 | | 0.973517 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.023914 |
|
||
| 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | -0.022229 |
|
||
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.031253 |
|
||
| 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | -0.019691 |
|
||
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.023205 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
|
||
Printed all single excitations greater than 0.199075
|
||
|
||
|
||
Printed all double excitations greater than 0.019213
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2310
|
||
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= 0.830309
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3860453001 10.5048269829
|
||
2 0.6056717423 16.4811664853
|
||
3 0.8286276965 22.5481066165
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -459.792324318725434
|
||
@@ 3 2 -459.572697876487268
|
||
@@ 3 3 -459.349741922301973
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5048 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5804 %
|
||
|
||
Double Excitation Contribution : 3.4196 %
|
||
|
||
||T1||/||T2|| : 5.3145
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 26 | | 0.973919 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | 0.037999 |
|
||
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.057139 |
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.047801 |
|
||
| 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | 0.045685 |
|
||
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.047762 |
|
||
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.061059 |
|
||
| 1 2 3 2 | 4 2 2 2 | 29 45 | 1481 | 0.037999 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9824
|
||
|
||
Printed all single excitations greater than 0.196551
|
||
|
||
Printed all double excitations greater than 0.036984
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4812 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9245 %
|
||
|
||
Double Excitation Contribution : 3.0755 %
|
||
|
||
||T1||/||T2|| : 5.6138
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 27 | | 0.968517 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | 0.036934 |
|
||
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.045830 |
|
||
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.069329 |
|
||
| 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | 0.036934 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9735
|
||
|
||
Printed all single excitations greater than 0.196900
|
||
|
||
Printed all double excitations greater than 0.035074
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5481 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4163 %
|
||
|
||
Double Excitation Contribution : 4.5837 %
|
||
|
||
||T1||/||T2|| : 4.5625
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 2 | 28 | | 0.969084 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.054619 |
|
||
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.046470 |
|
||
| 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | -0.056192 |
|
||
| 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.046282 |
|
||
| 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | -0.060706 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9763
|
||
|
||
Printed all single excitations greater than 0.195363
|
||
|
||
Printed all double excitations greater than 0.042819
|
||
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= 0.828628
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.386046 10.504844
|
||
2 0.605673 16.481202
|
||
3 0.828629 22.548135
|
||
|
||
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -459.349740885498193
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5048 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5804 %
|
||
|
||
Double Excitation Contribution : 3.4196 %
|
||
|
||
||T1||/||T2|| : 5.3144
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 26 | | 0.973919 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | 0.037999 |
|
||
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.057139 |
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.047801 |
|
||
| 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | 0.045685 |
|
||
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.047762 |
|
||
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.061059 |
|
||
| 1 2 3 2 | 4 2 2 2 | 29 45 | 1481 | 0.037999 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9824
|
||
|
||
Printed all single excitations greater than 0.196551
|
||
|
||
Printed all double excitations greater than 0.036984
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4812 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9245 %
|
||
|
||
Double Excitation Contribution : 3.0755 %
|
||
|
||
||T1||/||T2|| : 5.6138
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 27 | | 0.968517 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | 0.036934 |
|
||
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.045830 |
|
||
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.069329 |
|
||
| 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | 0.036934 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9735
|
||
|
||
Printed all single excitations greater than 0.196900
|
||
|
||
Printed all double excitations greater than 0.035074
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5481 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4163 %
|
||
|
||
Double Excitation Contribution : 4.5837 %
|
||
|
||
||T1||/||T2|| : 4.5625
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 2 | 28 | | 0.969084 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.054619 |
|
||
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.046470 |
|
||
| 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | -0.056192 |
|
||
| 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.046282 |
|
||
| 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | -0.060706 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9763
|
||
|
||
Printed all single excitations greater than 0.195363
|
||
|
||
Printed all double excitations greater than 0.042819
|
||
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= 0.605673
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.386173 10.508293
|
||
2 0.605859 16.486259
|
||
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= 0.605859
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.386173 10.508291
|
||
2 0.605859 16.486256
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -459.572510848274419
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5083 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6082 %
|
||
|
||
Double Excitation Contribution : 3.3918 %
|
||
|
||
||T1||/||T2|| : 5.3370
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 26 | | 0.974080 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | 0.037936 |
|
||
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.056862 |
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.047148 |
|
||
| 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | 0.045480 |
|
||
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.047476 |
|
||
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.060797 |
|
||
| 1 2 3 2 | 4 2 2 2 | 29 45 | 1481 | 0.037936 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9824
|
||
|
||
Printed all single excitations greater than 0.196579
|
||
|
||
Printed all double excitations greater than 0.036834
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4863 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9409 %
|
||
|
||
Double Excitation Contribution : 3.0591 %
|
||
|
||
||T1||/||T2|| : 5.6293
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 27 | | 0.968606 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | 0.036895 |
|
||
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.045707 |
|
||
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.069135 |
|
||
| 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | 0.036895 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9735
|
||
|
||
Printed all single excitations greater than 0.196917
|
||
|
||
Printed all double excitations greater than 0.034981
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.386173
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.386287 10.511403
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.386287
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.386287 10.511402
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -459.792082697487501
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5114 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6315 %
|
||
|
||
Double Excitation Contribution : 3.3685 %
|
||
|
||
||T1||/||T2|| : 5.3560
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 26 | | 0.974213 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | 0.037882 |
|
||
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.056626 |
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.046628 |
|
||
| 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | 0.045297 |
|
||
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.047241 |
|
||
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.060580 |
|
||
| 1 2 3 2 | 4 2 2 2 | 29 45 | 1481 | 0.037882 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
Printed all single excitations greater than 0.196603
|
||
|
||
Printed all double excitations greater than 0.036707
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 4587
|
||
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= 0.804403
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3672392893 9.9930893994
|
||
2 0.5629985098 15.3199687598
|
||
3 0.8029098306 21.8482878862
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -459.811130329457399
|
||
@@ 3 2 -459.615371109003149
|
||
@@ 3 3 -459.375459788210890
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9931 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0637 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1942 % / 0.7420 %
|
||
|
||
||T1||/||T2|| : 10.2863
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 26 | | 0.973392 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.024483 |
|
||
| 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | -0.022416 |
|
||
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.023444 |
|
||
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.031511 |
|
||
| 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | 0.019928 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
|
||
Printed all single excitations greater than 0.199062
|
||
|
||
|
||
Printed all double excitations greater than 0.019352
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3200 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2822 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1151 % / 0.6027 %
|
||
|
||
||T1||/||T2|| : 11.7607
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 27 | | 0.969414 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | -0.016983 |
|
||
| 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | 0.019221 |
|
||
| 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | 0.017510 |
|
||
| 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | 0.019221 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9701
|
||
|
||
|
||
Printed all single excitations greater than 0.199281
|
||
|
||
|
||
Printed all double excitations greater than 0.016945
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8483 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8540 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1542 % / 0.9918 %
|
||
|
||
||T1||/||T2|| : 9.2875
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 2 | 28 | | 0.975155 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.033111 |
|
||
| 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.026480 |
|
||
| 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | 0.032342 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
|
||
Printed all single excitations greater than 0.198851
|
||
|
||
|
||
Printed all double excitations greater than 0.021410
|
||
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= 0.802910
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.367239 9.993083
|
||
2 0.562999 15.319984
|
||
3 0.802910 21.848293
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -459.375459581960342
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9931 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0637 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1942 % / 0.7420 %
|
||
|
||
||T1||/||T2|| : 10.2863
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 26 | | 0.973392 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.024483 |
|
||
| 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | -0.022416 |
|
||
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.023444 |
|
||
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.031511 |
|
||
| 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | 0.019928 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
|
||
Printed all single excitations greater than 0.199062
|
||
|
||
|
||
Printed all double excitations greater than 0.019352
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3200 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2822 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1151 % / 0.6027 %
|
||
|
||
||T1||/||T2|| : 11.7607
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 27 | | 0.969414 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | -0.016983 |
|
||
| 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | 0.019221 |
|
||
| 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | 0.017510 |
|
||
| 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | 0.019221 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9701
|
||
|
||
|
||
Printed all single excitations greater than 0.199281
|
||
|
||
|
||
Printed all double excitations greater than 0.016945
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8483 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8540 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1542 % / 0.9918 %
|
||
|
||
||T1||/||T2|| : 9.2875
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 2 | 28 | | 0.975155 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.033111 |
|
||
| 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.026480 |
|
||
| 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | 0.032342 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
|
||
Printed all single excitations greater than 0.198851
|
||
|
||
|
||
Printed all double excitations greater than 0.021410
|
||
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= 0.562999
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.367359 9.996348
|
||
2 0.563170 15.324632
|
||
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= 0.563170
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.367359 9.996348
|
||
2 0.563170 15.324631
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -459.615199783278342
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9963 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0716 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1926 % / 0.7358 %
|
||
|
||
||T1||/||T2|| : 10.3302
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 26 | | 0.973467 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.024150 |
|
||
| 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | -0.022305 |
|
||
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.023301 |
|
||
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.031359 |
|
||
| 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | 0.019786 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
|
||
Printed all single excitations greater than 0.199069
|
||
|
||
|
||
Printed all double excitations greater than 0.019271
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3246 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2872 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1141 % / 0.5987 %
|
||
|
||
||T1||/||T2|| : 11.8021
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 27 | | 0.969453 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | -0.016961 |
|
||
| 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | 0.019201 |
|
||
| 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | 0.017459 |
|
||
| 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | 0.019201 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9701
|
||
|
||
|
||
Printed all single excitations greater than 0.199286
|
||
|
||
|
||
Printed all double excitations greater than 0.016886
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.367359
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.367449 9.998792
|
||
|
||
Converged root to diff. -0.000090 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -459.810920767908328
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9988 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0771 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1915 % / 0.7314 %
|
||
|
||
||T1||/||T2|| : 10.3612
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 26 | | 0.973517 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.023914 |
|
||
| 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | -0.022229 |
|
||
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.023205 |
|
||
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.031253 |
|
||
| 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | 0.019691 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
|
||
Printed all single excitations greater than 0.199075
|
||
|
||
|
||
Printed all double excitations greater than 0.019213
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1990
|
||
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= 0.915411
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8456399870 23.0110345885
|
||
2 0.8468732667 23.0445938363
|
||
3 0.9133077844 24.8523690242
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.332729631841403
|
||
@@ 4 2 -459.331496352141301
|
||
@@ 4 3 -459.265061834369533
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0110 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8830 %
|
||
|
||
Double Excitation Contribution : 3.1170 %
|
||
|
||
||T1||/||T2|| : 5.5752
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | 0.693941 |
|
||
| 3 2 | 1 2 | 9 | | -0.693941 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | 0.024088 |
|
||
| 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | -0.013801 |
|
||
| 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | 0.013801 |
|
||
| 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | 0.017525 |
|
||
| 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | 0.008694 |
|
||
| 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | -0.024088 |
|
||
| 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | -0.017525 |
|
||
| 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | -0.008694 |
|
||
| 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | 0.016067 |
|
||
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.034234 |
|
||
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.034234 |
|
||
| 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.007393 |
|
||
| 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | 0.018986 |
|
||
| 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | -0.018986 |
|
||
| 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.017094 |
|
||
| 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | 0.012983 |
|
||
| 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | -0.012838 |
|
||
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.034234 |
|
||
| 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | 0.018986 |
|
||
| 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.017094 |
|
||
| 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | -0.016067 |
|
||
| 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | -0.007393 |
|
||
| 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | -0.012983 |
|
||
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.034234 |
|
||
| 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | 0.018986 |
|
||
| 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | 0.012838 |
|
||
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.035276 |
|
||
| 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | 0.015923 |
|
||
| 1 1 3 2 | 1 2 2 1 | 26 17 | 554 | -0.014791 |
|
||
| 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | 0.027722 |
|
||
| 1 1 3 2 | 4 2 2 1 | 29 17 | 557 | -0.010005 |
|
||
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.019172 |
|
||
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | -0.035276 |
|
||
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.035276 |
|
||
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | 0.019172 |
|
||
| 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | 0.015923 |
|
||
| 1 1 3 2 | 3 4 2 2 | 28 27 | 886 | -0.009165 |
|
||
| 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | -0.015923 |
|
||
| 1 1 3 2 | 2 5 2 2 | 27 28 | 918 | -0.014791 |
|
||
| 1 1 3 2 | 8 5 2 2 | 33 28 | 924 | 0.014791 |
|
||
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | -0.035276 |
|
||
| 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | 0.015923 |
|
||
| 1 1 3 2 | 1 6 2 2 | 26 29 | 950 | -0.014791 |
|
||
| 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | 0.027722 |
|
||
| 1 1 3 2 | 4 6 2 2 | 29 29 | 953 | -0.010005 |
|
||
| 1 1 3 2 | 8 7 1 2 | 25 30 | 982 | 0.009165 |
|
||
| 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | 0.027722 |
|
||
| 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | -0.027722 |
|
||
| 1 1 3 2 | 2 8 2 2 | 27 31 | 1017 | -0.010005 |
|
||
| 1 1 3 2 | 8 8 2 2 | 33 31 | 1023 | 0.010005 |
|
||
| 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | -0.025345 |
|
||
| 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | -0.016958 |
|
||
| 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | 0.025345 |
|
||
| 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | 0.022178 |
|
||
| 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | 0.008477 |
|
||
| 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | -0.015053 |
|
||
| 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | -0.013267 |
|
||
| 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | 0.016958 |
|
||
| 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | 0.022178 |
|
||
| 3 1 2 1 | 1 6 2 4 | 9 30 | 1591 | 0.007870 |
|
||
| 3 1 2 1 | 2 6 2 4 | 10 30 | 1592 | 0.007626 |
|
||
| 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | -0.015053 |
|
||
| 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | 0.025345 |
|
||
| 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | 0.016958 |
|
||
| 2 1 3 1 | 2 2 2 4 | 16 26 | 1530 | -0.007366 |
|
||
| 4 2 1 2 | 1 2 5 2 | 5 45 | 1842 | 0.007366 |
|
||
| 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | 0.025345 |
|
||
| 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | -0.022178 |
|
||
| 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | 0.013267 |
|
||
| 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | 0.016958 |
|
||
| 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | -0.022178 |
|
||
| 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | -0.008477 |
|
||
| 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | 0.015053 |
|
||
| 2 3 3 3 | 1 2 2 1 | 15 48 | 1903 | -0.007870 |
|
||
| 2 3 3 3 | 2 2 2 1 | 16 48 | 1904 | -0.007626 |
|
||
| 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | 0.015053 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9960
|
||
|
||
Printed all single excitations greater than 0.196858
|
||
|
||
Printed all double excitations greater than 0.007062
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0446 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6786 %
|
||
|
||
Double Excitation Contribution : 4.3214 %
|
||
|
||
||T1||/||T2|| : 4.7054
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | 0.690567 |
|
||
| 3 2 | 1 2 | 9 | | 0.690567 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.069168 |
|
||
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.069505 |
|
||
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.069505 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
Printed all single excitations greater than 0.195631
|
||
|
||
Printed all double excitations greater than 0.041576
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.8524 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3192 %
|
||
|
||
Double Excitation Contribution : 2.6808 %
|
||
|
||
||T1||/||T2|| : 6.0251
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 2 | 16 | | 0.695532 |
|
||
| 3 2 | 2 2 | 10 | | -0.695532 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 2 2 2 4 | 27 11 | 357 | 0.036740 |
|
||
| 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | -0.036740 |
|
||
| 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | 0.036740 |
|
||
| 3 1 1 2 | 2 6 4 2 | 11 29 | 935 | 0.036740 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
Printed all single excitations greater than 0.197301
|
||
|
||
Printed all double excitations greater than 0.032746
|
||
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= 0.913308
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.845642 23.011078
|
||
2 0.846876 23.044662
|
||
3 0.913310 24.852417
|
||
|
||
Converged root to diff. -0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -459.265060078497129
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0111 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8830 %
|
||
|
||
Double Excitation Contribution : 3.1170 %
|
||
|
||
||T1||/||T2|| : 5.5752
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | 0.693942 |
|
||
| 3 2 | 1 2 | 9 | | -0.693942 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | 0.024088 |
|
||
| 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | -0.013801 |
|
||
| 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | 0.013801 |
|
||
| 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | 0.017525 |
|
||
| 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | 0.008694 |
|
||
| 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | -0.024088 |
|
||
| 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | -0.017525 |
|
||
| 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | -0.008694 |
|
||
| 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | 0.016067 |
|
||
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.034234 |
|
||
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.034234 |
|
||
| 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.007393 |
|
||
| 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | 0.018986 |
|
||
| 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | -0.018986 |
|
||
| 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.017094 |
|
||
| 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | 0.012983 |
|
||
| 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | -0.012838 |
|
||
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.034234 |
|
||
| 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | 0.018986 |
|
||
| 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.017094 |
|
||
| 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | -0.016067 |
|
||
| 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | -0.007393 |
|
||
| 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | -0.012983 |
|
||
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.034234 |
|
||
| 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | 0.018986 |
|
||
| 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | 0.012838 |
|
||
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.035276 |
|
||
| 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | 0.015923 |
|
||
| 1 1 3 2 | 1 2 2 1 | 26 17 | 554 | -0.014791 |
|
||
| 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | 0.027722 |
|
||
| 1 1 3 2 | 4 2 2 1 | 29 17 | 557 | -0.010005 |
|
||
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.019172 |
|
||
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | -0.035276 |
|
||
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.035276 |
|
||
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | 0.019172 |
|
||
| 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | 0.015923 |
|
||
| 1 1 3 2 | 3 4 2 2 | 28 27 | 886 | -0.009165 |
|
||
| 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | -0.015923 |
|
||
| 1 1 3 2 | 2 5 2 2 | 27 28 | 918 | -0.014791 |
|
||
| 1 1 3 2 | 8 5 2 2 | 33 28 | 924 | 0.014791 |
|
||
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | -0.035276 |
|
||
| 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | 0.015923 |
|
||
| 1 1 3 2 | 1 6 2 2 | 26 29 | 950 | -0.014791 |
|
||
| 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | 0.027722 |
|
||
| 1 1 3 2 | 4 6 2 2 | 29 29 | 953 | -0.010005 |
|
||
| 1 1 3 2 | 8 7 1 2 | 25 30 | 982 | 0.009165 |
|
||
| 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | 0.027722 |
|
||
| 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | -0.027722 |
|
||
| 1 1 3 2 | 2 8 2 2 | 27 31 | 1017 | -0.010005 |
|
||
| 1 1 3 2 | 8 8 2 2 | 33 31 | 1023 | 0.010005 |
|
||
| 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | -0.025345 |
|
||
| 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | -0.016958 |
|
||
| 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | 0.025345 |
|
||
| 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | 0.022178 |
|
||
| 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | 0.008477 |
|
||
| 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | -0.015053 |
|
||
| 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | -0.013267 |
|
||
| 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | 0.016958 |
|
||
| 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | 0.022178 |
|
||
| 3 1 2 1 | 1 6 2 4 | 9 30 | 1591 | 0.007870 |
|
||
| 3 1 2 1 | 2 6 2 4 | 10 30 | 1592 | 0.007626 |
|
||
| 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | -0.015053 |
|
||
| 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | 0.025345 |
|
||
| 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | 0.016958 |
|
||
| 2 1 3 1 | 2 2 2 4 | 16 26 | 1530 | -0.007366 |
|
||
| 4 2 1 2 | 1 2 5 2 | 5 45 | 1842 | 0.007366 |
|
||
| 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | 0.025345 |
|
||
| 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | -0.022178 |
|
||
| 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | 0.013267 |
|
||
| 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | 0.016958 |
|
||
| 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | -0.022178 |
|
||
| 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | -0.008477 |
|
||
| 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | 0.015053 |
|
||
| 2 3 3 3 | 1 2 2 1 | 15 48 | 1903 | -0.007870 |
|
||
| 2 3 3 3 | 2 2 2 1 | 16 48 | 1904 | -0.007626 |
|
||
| 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | 0.015053 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9960
|
||
|
||
Printed all single excitations greater than 0.196858
|
||
|
||
Printed all double excitations greater than 0.007062
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0447 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6786 %
|
||
|
||
Double Excitation Contribution : 4.3214 %
|
||
|
||
||T1||/||T2|| : 4.7054
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | 0.690567 |
|
||
| 3 2 | 1 2 | 9 | | 0.690567 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.069168 |
|
||
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.069505 |
|
||
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.069505 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
Printed all single excitations greater than 0.195631
|
||
|
||
Printed all double excitations greater than 0.041576
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.8524 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3192 %
|
||
|
||
Double Excitation Contribution : 2.6808 %
|
||
|
||
||T1||/||T2|| : 6.0251
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 2 | 16 | | 0.695532 |
|
||
| 3 2 | 2 2 | 10 | | -0.695532 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 2 2 2 4 | 27 11 | 357 | 0.036740 |
|
||
| 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | -0.036740 |
|
||
| 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | 0.036740 |
|
||
| 3 1 1 2 | 2 6 4 2 | 11 29 | 935 | 0.036740 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
Printed all single excitations greater than 0.197301
|
||
|
||
Printed all double excitations greater than 0.032746
|
||
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= 0.846876
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.845695 23.012525
|
||
2 0.846957 23.046885
|
||
|
||
Converged root to diff. -0.000082 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -459.331412164050732
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0125 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8871 %
|
||
|
||
Double Excitation Contribution : 3.1129 %
|
||
|
||
||T1||/||T2|| : 5.5789
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | 0.693957 |
|
||
| 3 2 | 1 2 | 9 | | -0.693957 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | 0.024075 |
|
||
| 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | -0.013787 |
|
||
| 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | 0.013787 |
|
||
| 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | 0.017516 |
|
||
| 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | 0.008695 |
|
||
| 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | -0.024075 |
|
||
| 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | -0.017516 |
|
||
| 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | -0.008695 |
|
||
| 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | 0.016054 |
|
||
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.034219 |
|
||
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.034219 |
|
||
| 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.007387 |
|
||
| 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | 0.018978 |
|
||
| 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | -0.018978 |
|
||
| 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.017080 |
|
||
| 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | 0.012973 |
|
||
| 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | -0.012833 |
|
||
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.034219 |
|
||
| 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | 0.018978 |
|
||
| 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.017080 |
|
||
| 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | -0.016054 |
|
||
| 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | -0.007387 |
|
||
| 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | -0.012973 |
|
||
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.034219 |
|
||
| 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | 0.018978 |
|
||
| 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | 0.012833 |
|
||
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.035248 |
|
||
| 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | 0.015907 |
|
||
| 1 1 3 2 | 1 2 2 1 | 26 17 | 554 | -0.014787 |
|
||
| 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | 0.027713 |
|
||
| 1 1 3 2 | 4 2 2 1 | 29 17 | 557 | -0.010006 |
|
||
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.019105 |
|
||
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | -0.035248 |
|
||
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.035248 |
|
||
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | 0.019105 |
|
||
| 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | 0.015907 |
|
||
| 1 1 3 2 | 3 4 2 2 | 28 27 | 886 | -0.009157 |
|
||
| 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | -0.015907 |
|
||
| 1 1 3 2 | 2 5 2 2 | 27 28 | 918 | -0.014787 |
|
||
| 1 1 3 2 | 8 5 2 2 | 33 28 | 924 | 0.014787 |
|
||
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | -0.035248 |
|
||
| 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | 0.015907 |
|
||
| 1 1 3 2 | 1 6 2 2 | 26 29 | 950 | -0.014787 |
|
||
| 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | 0.027713 |
|
||
| 1 1 3 2 | 4 6 2 2 | 29 29 | 953 | -0.010006 |
|
||
| 1 1 3 2 | 8 7 1 2 | 25 30 | 982 | 0.009157 |
|
||
| 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | 0.027713 |
|
||
| 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | -0.027713 |
|
||
| 1 1 3 2 | 2 8 2 2 | 27 31 | 1017 | -0.010006 |
|
||
| 1 1 3 2 | 8 8 2 2 | 33 31 | 1023 | 0.010006 |
|
||
| 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | -0.025329 |
|
||
| 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | -0.016947 |
|
||
| 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | 0.025329 |
|
||
| 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | 0.022167 |
|
||
| 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | 0.008473 |
|
||
| 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | -0.015042 |
|
||
| 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | -0.013257 |
|
||
| 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | 0.016947 |
|
||
| 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | 0.022167 |
|
||
| 3 1 2 1 | 1 6 2 4 | 9 30 | 1591 | 0.007862 |
|
||
| 3 1 2 1 | 2 6 2 4 | 10 30 | 1592 | 0.007620 |
|
||
| 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | -0.015042 |
|
||
| 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | 0.025329 |
|
||
| 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | 0.016947 |
|
||
| 2 1 3 1 | 2 2 2 4 | 16 26 | 1530 | -0.007349 |
|
||
| 4 2 1 2 | 1 2 5 2 | 5 45 | 1842 | 0.007349 |
|
||
| 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | 0.025329 |
|
||
| 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | -0.022167 |
|
||
| 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | 0.013257 |
|
||
| 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | 0.016947 |
|
||
| 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | -0.022167 |
|
||
| 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | -0.008473 |
|
||
| 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | 0.015042 |
|
||
| 2 3 3 3 | 1 2 2 1 | 15 48 | 1903 | -0.007862 |
|
||
| 2 3 3 3 | 2 2 2 1 | 16 48 | 1904 | -0.007620 |
|
||
| 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | 0.015042 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9960
|
||
|
||
Printed all single excitations greater than 0.196863
|
||
|
||
Printed all double excitations greater than 0.007057
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0469 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7472 %
|
||
|
||
Double Excitation Contribution : 4.2528 %
|
||
|
||
||T1||/||T2|| : 4.7449
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | 0.690820 |
|
||
| 3 2 | 1 2 | 9 | | 0.690820 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.066983 |
|
||
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.068351 |
|
||
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.068351 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
Printed all single excitations greater than 0.195701
|
||
|
||
Printed all double excitations greater than 0.041245
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.845695
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.845696 23.012548
|
||
|
||
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 -459.332674011649544
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0125 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8871 %
|
||
|
||
Double Excitation Contribution : 3.1129 %
|
||
|
||
||T1||/||T2|| : 5.5789
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | 0.693957 |
|
||
| 3 2 | 1 2 | 9 | | -0.693957 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | 0.024075 |
|
||
| 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | -0.013787 |
|
||
| 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | 0.013787 |
|
||
| 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | 0.017516 |
|
||
| 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | 0.008695 |
|
||
| 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | -0.024075 |
|
||
| 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | -0.017516 |
|
||
| 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | -0.008695 |
|
||
| 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | 0.016054 |
|
||
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.034219 |
|
||
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.034219 |
|
||
| 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.007387 |
|
||
| 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | 0.018978 |
|
||
| 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | -0.018978 |
|
||
| 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.017080 |
|
||
| 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | 0.012973 |
|
||
| 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | -0.012833 |
|
||
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.034219 |
|
||
| 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | 0.018978 |
|
||
| 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.017080 |
|
||
| 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | -0.016054 |
|
||
| 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | -0.007387 |
|
||
| 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | -0.012973 |
|
||
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.034219 |
|
||
| 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | 0.018978 |
|
||
| 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | 0.012833 |
|
||
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.035248 |
|
||
| 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | 0.015907 |
|
||
| 1 1 3 2 | 1 2 2 1 | 26 17 | 554 | -0.014787 |
|
||
| 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | 0.027713 |
|
||
| 1 1 3 2 | 4 2 2 1 | 29 17 | 557 | -0.010006 |
|
||
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.019105 |
|
||
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | -0.035248 |
|
||
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.035248 |
|
||
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | 0.019105 |
|
||
| 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | 0.015907 |
|
||
| 1 1 3 2 | 3 4 2 2 | 28 27 | 886 | -0.009157 |
|
||
| 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | -0.015907 |
|
||
| 1 1 3 2 | 2 5 2 2 | 27 28 | 918 | -0.014787 |
|
||
| 1 1 3 2 | 8 5 2 2 | 33 28 | 924 | 0.014787 |
|
||
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | -0.035248 |
|
||
| 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | 0.015907 |
|
||
| 1 1 3 2 | 1 6 2 2 | 26 29 | 950 | -0.014787 |
|
||
| 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | 0.027713 |
|
||
| 1 1 3 2 | 4 6 2 2 | 29 29 | 953 | -0.010006 |
|
||
| 1 1 3 2 | 8 7 1 2 | 25 30 | 982 | 0.009157 |
|
||
| 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | 0.027713 |
|
||
| 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | -0.027713 |
|
||
| 1 1 3 2 | 2 8 2 2 | 27 31 | 1017 | -0.010006 |
|
||
| 1 1 3 2 | 8 8 2 2 | 33 31 | 1023 | 0.010006 |
|
||
| 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | -0.025329 |
|
||
| 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | -0.016947 |
|
||
| 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | 0.025329 |
|
||
| 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | 0.022167 |
|
||
| 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | 0.008473 |
|
||
| 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | -0.015042 |
|
||
| 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | -0.013257 |
|
||
| 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | 0.016947 |
|
||
| 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | 0.022167 |
|
||
| 3 1 2 1 | 1 6 2 4 | 9 30 | 1591 | 0.007862 |
|
||
| 3 1 2 1 | 2 6 2 4 | 10 30 | 1592 | 0.007620 |
|
||
| 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | -0.015042 |
|
||
| 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | 0.025329 |
|
||
| 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | 0.016947 |
|
||
| 2 1 3 1 | 2 2 2 4 | 16 26 | 1530 | -0.007349 |
|
||
| 4 2 1 2 | 1 2 5 2 | 5 45 | 1842 | 0.007349 |
|
||
| 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | 0.025329 |
|
||
| 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | -0.022167 |
|
||
| 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | 0.013257 |
|
||
| 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | 0.016947 |
|
||
| 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | -0.022167 |
|
||
| 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | -0.008473 |
|
||
| 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | 0.015042 |
|
||
| 2 3 3 3 | 1 2 2 1 | 15 48 | 1903 | -0.007862 |
|
||
| 2 3 3 3 | 2 2 2 1 | 16 48 | 1904 | -0.007620 |
|
||
| 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | 0.015042 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9960
|
||
|
||
Printed all single excitations greater than 0.196863
|
||
|
||
Printed all double excitations greater than 0.007057
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3963
|
||
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= 0.877913
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8107512099 22.0616626703
|
||
2 0.8453580433 23.0033625107
|
||
3 0.8733122816 23.7640360298
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.367618408938597
|
||
@@ 4 2 -459.333011575521539
|
||
@@ 4 3 -459.305057337207643
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0617 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2991 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1018 % / 0.5991 %
|
||
|
||
||T1||/||T2|| : 11.9026
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | 0.702024 |
|
||
| 3 2 | 1 2 | 9 | | 0.702024 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | 0.018523 |
|
||
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | 0.018523 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9932
|
||
|
||
|
||
Printed all single excitations greater than 0.199298
|
||
|
||
|
||
Printed all double excitations greater than 0.016744
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0034 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0828 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1250 % / 2.7922 %
|
||
|
||
||T1||/||T2|| : 5.7689
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | 0.694629 |
|
||
| 3 2 | 1 2 | 9 | | -0.694629 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.102990 |
|
||
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.067287 |
|
||
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | 0.067287 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9923
|
||
|
||
|
||
Printed all single excitations greater than 0.197061
|
||
|
||
|
||
Printed all double excitations greater than 0.034159
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7640 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 27.1344 %
|
||
|
||
Double Excitation Contribution (+/-): 1.8708 % / 70.9948 %
|
||
|
||
||T1||/||T2|| : 0.6102
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | 0.359674 |
|
||
| 3 2 | 1 2 | 9 | | -0.359674 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.706861 |
|
||
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | -0.283205 |
|
||
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.283205 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9585
|
||
|
||
|
||
Printed all single excitations greater than 0.104181
|
||
|
||
|
||
Printed all double excitations greater than 0.170723
|
||
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= 0.873312
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.810754 22.061736
|
||
2 0.845371 23.003705
|
||
3 0.873472 23.768370
|
||
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= 0.873472
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.810754 22.061734
|
||
2 0.845370 23.003693
|
||
3 0.873466 23.768222
|
||
|
||
Converged root to diff. 0.000005 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -459.304903493917720
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0617 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2991 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1018 % / 0.5991 %
|
||
|
||
||T1||/||T2|| : 11.9026
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | 0.702024 |
|
||
| 3 2 | 1 2 | 9 | | 0.702024 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | 0.018523 |
|
||
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | 0.018523 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9932
|
||
|
||
|
||
Printed all single excitations greater than 0.199298
|
||
|
||
|
||
Printed all double excitations greater than 0.016744
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0037 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1029 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1252 % / 2.7719 %
|
||
|
||
||T1||/||T2|| : 5.7894
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | 0.694707 |
|
||
| 3 2 | 1 2 | 9 | | -0.694707 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.102375 |
|
||
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.067044 |
|
||
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | 0.067044 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9923
|
||
|
||
|
||
Printed all single excitations greater than 0.197082
|
||
|
||
|
||
Printed all double excitations greater than 0.034042
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7682 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 26.9650 %
|
||
|
||
Double Excitation Contribution (+/-): 1.8739 % / 71.1611 %
|
||
|
||
||T1||/||T2|| : 0.6076
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | 0.358426 |
|
||
| 3 2 | 1 2 | 9 | | -0.358426 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.707526 |
|
||
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | -0.283733 |
|
||
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.283733 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9584
|
||
|
||
|
||
Printed all single excitations greater than 0.103856
|
||
|
||
|
||
Printed all double excitations greater than 0.170921
|
||
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= 0.845370
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.810770 22.062178
|
||
2 0.845457 23.006043
|
||
|
||
Converged root to diff. -0.000086 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -459.332913078601791
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0622 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2991 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1018 % / 0.5991 %
|
||
|
||
||T1||/||T2|| : 11.9026
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | 0.702024 |
|
||
| 3 2 | 1 2 | 9 | | 0.702024 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | 0.018523 |
|
||
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | 0.018523 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9932
|
||
|
||
|
||
Printed all single excitations greater than 0.199298
|
||
|
||
|
||
Printed all double excitations greater than 0.016744
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0060 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2236 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1261 % / 2.6503 %
|
||
|
||
||T1||/||T2|| : 5.9175
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | 0.695159 |
|
||
| 3 2 | 1 2 | 9 | | -0.695159 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.098681 |
|
||
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.065522 |
|
||
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | 0.065522 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
|
||
Printed all single excitations greater than 0.197204
|
||
|
||
|
||
Printed all double excitations greater than 0.033325
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.810770
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.810808 22.063199
|
||
|
||
Converged root to diff. -0.000038 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -459.367561940905944
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0632 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3001 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1017 % / 0.5982 %
|
||
|
||
||T1||/||T2|| : 11.9110
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | 0.702027 |
|
||
| 3 2 | 1 2 | 9 | | 0.702027 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | 0.018499 |
|
||
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | 0.018499 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9932
|
||
|
||
|
||
Printed all single excitations greater than 0.199299
|
||
|
||
|
||
Printed all double excitations greater than 0.016732
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -460.0070353442
|
||
Total MP2 energy: -460.1614564029
|
||
Total CC2 energy: -460.1618234835
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.5743052 | 15.62764 | 126045.426 | 97.35 |
|
||
| ^1A1 | 2 | 0.8099251 | 22.03918 | 177758.013 | 97.88 |
|
||
| ^1A1 | 3 | 0.8554434 | 23.27780 | 187748.132 | 98.71 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.5294351 | 14.40666 | 116197.582 | 99.32 |
|
||
| ^3A1 | 2 | 0.7063228 | 19.22002 | 155019.924 | 99.51 |
|
||
| ^3A1 | 3 | 0.7626737 | 20.75341 | 167387.526 | 99.77 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.3902255 | 10.61858 | 85644.603 | 97.84 |
|
||
| ^1B1 | 2 | 0.6120051 | 16.65351 | 134319.595 | 98.26 |
|
||
| ^1B1 | 3 | 0.8399019 | 22.85489 | 184337.152 | 97.92 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.3704827 | 10.08135 | 81311.551 | 99.35 |
|
||
| ^3B1 | 2 | 0.5673827 | 15.43927 | 124526.110 | 99.55 |
|
||
| ^3B1 | 3 | 0.8120441 | 22.09684 | 178223.079 | 99.46 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.3902255 | 10.61858 | 85644.603 | 97.84 |
|
||
| ^1B2 | 2 | 0.6120051 | 16.65351 | 134319.595 | 98.26 |
|
||
| ^1B2 | 3 | 0.8399019 | 22.85489 | 184337.152 | 97.92 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.3704827 | 10.08135 | 81311.551 | 99.35 |
|
||
| ^3B2 | 2 | 0.5673827 | 15.43927 | 124526.110 | 99.55 |
|
||
| ^3B2 | 3 | 0.8120441 | 22.09684 | 178223.079 | 99.46 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.8547664 | 23.25938 | 187599.546 | 98.56 |
|
||
| ^1A2 | 2 | 0.8554435 | 23.27780 | 187748.149 | 98.56 |
|
||
| ^1A2 | 3 | 0.9209964 | 25.06159 | 202135.343 | 98.64 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.8172167 | 22.23760 | 179358.340 | 99.62 |
|
||
| ^3A2 | 2 | 0.8575012 | 23.33379 | 188199.748 | 99.57 |
|
||
| ^3A2 | 3 | 0.8816147 | 23.98996 | 193492.067 | 99.71 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -459.5875182590
|
||
2 ^1A1 -459.3518983755
|
||
3 ^1A1 -459.3063800442
|
||
1 ^3A1 -459.6323883412
|
||
2 ^3A1 -459.4555007311
|
||
3 ^3A1 -459.3991497928
|
||
1 ^1B1 -459.7715979564
|
||
2 ^1B1 -459.5498183734
|
||
3 ^1B1 -459.3219216130
|
||
1 ^3B1 -459.7913407946
|
||
2 ^3B1 -459.5944407744
|
||
3 ^3B1 -459.3497793803
|
||
1 ^1B2 -459.7715979564
|
||
2 ^1B2 -459.5498183734
|
||
3 ^1B2 -459.3219216130
|
||
1 ^3B2 -459.7913407946
|
||
2 ^3B2 -459.5944407744
|
||
3 ^3B2 -459.3497793803
|
||
1 ^1A2 -459.3070570506
|
||
2 ^1A2 -459.3063799664
|
||
3 ^1A2 -459.2408270852
|
||
1 ^3A2 -459.3446067481
|
||
2 ^3A2 -459.3043223291
|
||
3 ^3A2 -459.2802087501
|
||
|
||
|
||
Total SCF energy: -460.0070353442
|
||
Total RSTAR energy: -460.1618234835
|
||
Total CCSD energy: -460.1760302889
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.5678652 | 15.45240 | 124632.001 | 95.87 |
|
||
| ^1A1 | 2 | 0.8010280 | 21.79708 | 175805.334 | 95.95 |
|
||
| ^1A1 | 3 | 0.8496209 | 23.11936 | 186470.227 | 97.25 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.5245922 | 14.27488 | 115134.671 | 99.01 |
|
||
| ^3A1 | 2 | 0.7012073 | 19.08082 | 153897.219 | 99.21 |
|
||
| ^3A1 | 3 | 0.7610168 | 20.70832 | 167023.878 | 99.63 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.3873454 | 10.54021 | 85012.495 | 96.94 |
|
||
| ^1B1 | 2 | 0.6076593 | 16.53525 | 133365.806 | 97.15 |
|
||
| ^1B1 | 3 | 0.8303086 | 22.59385 | 182231.670 | 95.92 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.3682831 | 10.02149 | 80828.786 | 99.16 |
|
||
| ^3B1 | 2 | 0.5645329 | 15.36172 | 123900.647 | 99.34 |
|
||
| ^3B1 | 3 | 0.8044027 | 21.88891 | 176545.987 | 99.01 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.3873454 | 10.54021 | 85012.495 | 96.94 |
|
||
| ^1B2 | 2 | 0.6076593 | 16.53525 | 133365.806 | 97.15 |
|
||
| ^1B2 | 3 | 0.8303086 | 22.59385 | 182231.670 | 95.92 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.3682831 | 10.02149 | 80828.786 | 99.16 |
|
||
| ^3B2 | 2 | 0.5645329 | 15.36172 | 123900.647 | 99.34 |
|
||
| ^3B2 | 3 | 0.8044027 | 21.88891 | 176545.987 | 99.01 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.8478100 | 23.07008 | 186072.789 | 97.07 |
|
||
| ^1A2 | 2 | 0.8496207 | 23.11935 | 186470.184 | 96.91 |
|
||
| ^1A2 | 3 | 0.9154111 | 24.90960 | 200909.509 | 97.44 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.8129707 | 22.12206 | 178426.447 | 99.35 |
|
||
| ^3A2 | 2 | 0.8488538 | 23.09849 | 186301.862 | 98.99 |
|
||
| ^3A2 | 3 | 0.8779127 | 23.88922 | 192679.561 | 99.47 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -459.6081651021
|
||
2 ^1A1 -459.3750022403
|
||
3 ^1A1 -459.3264094121
|
||
1 ^3A1 -459.6514381224
|
||
2 ^3A1 -459.4748229589
|
||
3 ^3A1 -459.4150135001
|
||
1 ^1B1 -459.7886848574
|
||
2 ^1B1 -459.5683709621
|
||
3 ^1B1 -459.3457217006
|
||
1 ^3B1 -459.8077472363
|
||
2 ^3B1 -459.6114973978
|
||
3 ^3B1 -459.3716275783
|
||
1 ^1B2 -459.7886848574
|
||
2 ^1B2 -459.5683709621
|
||
3 ^1B2 -459.3457217006
|
||
1 ^3B2 -459.8077472363
|
||
2 ^3B2 -459.6114973978
|
||
3 ^3B2 -459.3716275783
|
||
1 ^1A2 -459.3282202739
|
||
2 ^1A2 -459.3264096064
|
||
3 ^1A2 -459.2606192024
|
||
1 ^3A2 -459.3630595711
|
||
2 ^3A2 -459.3271765375
|
||
3 ^3A2 -459.2981176044
|
||
|
||
|
||
Total SCF energy: -460.0070353442
|
||
Total RSTAR energy: -460.1760302889
|
||
Total CC3 energy: -460.1783696188
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.5666312 | 15.41882 | 124361.181 | 95.35 |
|
||
| ^1A1 | 2 | 0.7993482 | 21.75137 | 175436.639 | 95.53 |
|
||
| ^1A1 | 3 | 0.8469569 | 23.04687 | 185885.557 | 96.27 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.5238711 | 14.25526 | 114976.417 | 98.91 |
|
||
| ^3A1 | 2 | 0.7002517 | 19.05482 | 153687.481 | 99.14 |
|
||
| ^3A1 | 3 | 0.7594401 | 20.66542 | 166677.835 | 99.61 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.3862869 | 10.51140 | 84780.179 | 96.63 |
|
||
| ^1B1 | 2 | 0.6058588 | 16.48626 | 132970.629 | 96.94 |
|
||
| ^1B1 | 3 | 0.8286287 | 22.54813 | 181862.984 | 95.42 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.3674489 | 9.99879 | 80645.700 | 99.08 |
|
||
| ^3B1 | 2 | 0.5631698 | 15.32463 | 123601.491 | 99.29 |
|
||
| ^3B1 | 3 | 0.8029100 | 21.84829 | 176218.383 | 98.85 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.3862869 | 10.51140 | 84780.179 | 96.63 |
|
||
| ^1B2 | 2 | 0.6058588 | 16.48626 | 132970.629 | 96.94 |
|
||
| ^1B2 | 3 | 0.8286287 | 22.54813 | 181862.984 | 95.42 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.3674489 | 9.99879 | 80645.700 | 99.08 |
|
||
| ^3B2 | 2 | 0.5631698 | 15.32463 | 123601.491 | 99.29 |
|
||
| ^3B2 | 3 | 0.8029100 | 21.84829 | 176218.383 | 98.85 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.8456956 | 23.01255 | 185608.730 | 96.89 |
|
||
| ^1A2 | 2 | 0.8469575 | 23.04688 | 185885.673 | 95.75 |
|
||
| ^1A2 | 3 | 0.9133095 | 24.85242 | 200448.273 | 97.32 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.8108077 | 22.06320 | 177951.715 | 99.30 |
|
||
| ^3A2 | 2 | 0.8454565 | 23.00604 | 185556.261 | 97.22 |
|
||
| ^3A2 | 3 | 0.8734661 | 23.76822 | 191703.654 | 26.96 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -459.6117383803
|
||
2 ^1A1 -459.3790214672
|
||
3 ^1A1 -459.3314126962
|
||
1 ^3A1 -459.6544985137
|
||
2 ^3A1 -459.4781179235
|
||
3 ^3A1 -459.4189295150
|
||
1 ^1B1 -459.7920826975
|
||
2 ^1B1 -459.5725108483
|
||
3 ^1B1 -459.3497408855
|
||
1 ^3B1 -459.8109207679
|
||
2 ^3B1 -459.6151997833
|
||
3 ^3B1 -459.3754595820
|
||
1 ^1B2 -459.7920826975
|
||
2 ^1B2 -459.5725108483
|
||
3 ^1B2 -459.3497408855
|
||
1 ^3B2 -459.8109207679
|
||
2 ^3B2 -459.6151997833
|
||
3 ^3B2 -459.3754595820
|
||
1 ^1A2 -459.3326740116
|
||
2 ^1A2 -459.3314121641
|
||
3 ^1A2 -459.2650600785
|
||
1 ^3A2 -459.3675619409
|
||
2 ^3A2 -459.3329130786
|
||
3 ^3A2 -459.3049034939
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 342.666 104.124
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 16 08:17:41 2020
|
||
Host name : nazare094.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 5 minutes 43 seconds
|
||
Total wall time used in DALTON: 1 minute 44 seconds
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 16 08:17:41 2020
|
||
Host name : nazare094.cluster
|