15496 lines
606 KiB
Plaintext
15496 lines
606 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
|
||
properties using (MC)SCF, DFT, CI, and CC wave functions.
|
||
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
|
||
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,
|
||
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)
|
||
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)
|
||
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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||
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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||
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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||
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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||
Kasper Hald, Aarhus University, Denmark (CC module)
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Asger Halkier, Aarhus University, Denmark (CC module)
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||
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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||
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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||
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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||
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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||
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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||
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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||
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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||
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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||
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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||
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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||
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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||
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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||
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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||
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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||
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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||
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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||
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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||
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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||
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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||
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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||
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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||
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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||
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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||
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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||
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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||
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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||
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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||
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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||
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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||
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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||
Anders Osted, Copenhagen University, Denmark (QM/MM)
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||
Martin J. Packer, University of Sheffield, UK (SOPPA)
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||
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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||
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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||
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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||
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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||
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
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||
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
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||
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
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||
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
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||
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
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||
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
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||
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
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||
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
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||
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
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||
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
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||
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
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||
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
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||
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
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||
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
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||
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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||
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
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||
David P. Tew, University of Bristol, England (CCSD(R12))
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||
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
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||
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
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||
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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--------------------------------------------------------------------------------
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Date and time (Linux) : Wed Oct 9 09:53:25 2019
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Host name : nazare070.cluster
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* Work memory size : 6400000000 = 47.684 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/F2/DZ
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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||
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Compilation information
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-----------------------
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Who compiled | blondel-a
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Host | jaws.cluster
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System | Linux-3.10.0-862.9.1.el7.x86_64
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||
CMake generator | Unix Makefiles
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||
Processor | x86_64
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||
64-bit integers | ON
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||
MPI | OFF
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||
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/ifort
|
||
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
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||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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||
Git branch | master
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||
Configuration time | 2018-07-26 15:11:23.544354
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|
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Content of the .dal input file
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----------------------------------
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**DALTON INPUT
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||
.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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.DEROVL
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.DERHAM
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||
**WAVE FUNCTIONS
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||
.CC
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||
*CC INP
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||
.CC2
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||
.CCSD
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||
.CC3
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||
*CCEXCI
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||
.NCCEXCI
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||
3 3 3 3 3 3 3 3
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3 3 3 3 3 3 3 3
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||
**END OF DALTON INPUT
|
||
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||
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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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N2/Scan
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Dalton Run w/o symmetry
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||
AtomTypes=1 Charge=0 Cartesian
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||
Charge=9.0 Atoms=2
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||
F 0.0000000 0.0000000000 0.000
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F 0.00000000 0.0000000000 3.100
|
||
|
||
|
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*******************************************************************
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*********** Output from DALTON general input processing ***********
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||
*******************************************************************
|
||
|
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--------------------------------------------------------------------------------
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Overall default print level: 0
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Print level for DALTON.STAT: 1
|
||
|
||
HERMIT 1- and 2-electron integral sections will be executed
|
||
"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: N2/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: 9.00000
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Number of symmetry independent centers: 2
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 9 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
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|
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SYMADD: Requested addition of symmetry
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--------------------------------------
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Symmetry test threshold: 5.00E-06
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@ The molecule is centered at center of mass and rotated
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@ so principal axes of inertia are along coordinate axes.
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|
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Symmetry class found: D(oo,h)
|
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|
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Symmetry Independent Centres
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----------------------------
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9 : 0.00000000 0.00000000 1.55000000 Isotope 1
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||
|
||
The following elements were found: X Y Z
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||
|
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|
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SYMGRP: Point group information
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-------------------------------
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|
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@ Full point group is: D(oo,h)
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@ Represented as: D2h
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|
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@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
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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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Reflection in the xy-plane
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||
|
||
* Group multiplication table
|
||
|
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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E | E C2z C2y C2x i Oxy Oxz Oyz
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C2z | C2z E C2x C2y Oxy i Oyz Oxz
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||
C2y | C2y C2x E C2z Oxz Oyz i Oxy
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||
C2x | C2x C2y C2z E Oyz Oxz Oxy i
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i | i Oxy Oxz Oyz E C2z C2y C2x
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||
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
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||
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
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||
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
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||
|
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* Character table
|
||
|
||
| E C2z C2y C2x i Oxy Oxz Oyz
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||
-----+----------------------------------------
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Ag | 1 1 1 1 1 1 1 1
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||
B3u | 1 -1 -1 1 -1 1 1 -1
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||
B2u | 1 -1 1 -1 -1 1 -1 1
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||
B1g | 1 1 -1 -1 1 1 -1 -1
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||
B1u | 1 1 -1 -1 -1 -1 1 1
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||
B2g | 1 -1 1 -1 1 -1 1 -1
|
||
B3g | 1 -1 -1 1 1 -1 -1 1
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||
Au | 1 1 1 1 -1 -1 -1 -1
|
||
|
||
* Direct product table
|
||
|
||
| Ag B3u B2u B1g B1u B2g B3g Au
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||
-----+----------------------------------------
|
||
Ag | Ag B3u B2u B1g B1u B2g B3g Au
|
||
B3u | B3u Ag B1g B2u B2g B1u Au B3g
|
||
B2u | B2u B1g Ag B3u B3g Au B1u B2g
|
||
B1g | B1g B2u B3u Ag Au B3g B2g B1u
|
||
B1u | B1u B2g B3g Au Ag B3u B2u B1g
|
||
B2g | B2g B1u Au B3g B3u Ag B1g B2u
|
||
B3g | B3g Au B1u B2g B2u B1g Ag B3u
|
||
Au | Au B3g B2g B1u B1g B2u B3u Ag
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
F _1 18.998403
|
||
F _2 18.998403
|
||
|
||
Total mass: 37.996806 amu
|
||
Natural abundance: 100.000 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 1
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVDZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
F 2 9.0000 27 15 [9s4p1d|3s2p1d]
|
||
----------------------------------------------------------------------
|
||
total: 2 18.0000 54 30
|
||
----------------------------------------------------------------------
|
||
Cartesian basis used.
|
||
(Note that d, f, ... atomic GTOs are not all normalized.)
|
||
|
||
Threshold for neglecting AO integrals: 1.00D-12
|
||
|
||
|
||
Cartesian Coordinates (a.u.)
|
||
----------------------------
|
||
|
||
Total number of coordinates: 6
|
||
F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.5500000000
|
||
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.5500000000
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 F z [ 3 - 6 ]/2
|
||
|
||
Symmetry B3u ( 2)
|
||
|
||
2 F x [ 1 + 4 ]/2
|
||
|
||
Symmetry B2u ( 3)
|
||
|
||
3 F y [ 2 + 5 ]/2
|
||
|
||
Symmetry B1u ( 5)
|
||
|
||
4 F z [ 3 + 6 ]/2
|
||
|
||
Symmetry B2g ( 6)
|
||
|
||
5 F x [ 1 - 4 ]/2
|
||
|
||
Symmetry B3g ( 7)
|
||
|
||
6 F y [ 2 - 5 ]/2
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
F _1 F _2
|
||
------ ------
|
||
F _1: 0.000000
|
||
F _2: 1.640449 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr)
|
||
between atoms 2 and 1, "F _2" and "F _1".
|
||
|
||
Min YX interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 25.563055 0.000000 1.000000 0.000000
|
||
IC 25.563055 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 19769.90 MHz ( 0.659453 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 26.129032258065 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1
|
||
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 F s 1 + 2
|
||
2 F s 3 + 4
|
||
3 F s 5 + 6
|
||
4 F pz 11 - 12
|
||
5 F pz 17 - 18
|
||
6 F dxx 19 + 20
|
||
7 F dyy 25 + 26
|
||
8 F dzz 29 + 30
|
||
|
||
|
||
Symmetry B3u( 2)
|
||
|
||
9 F px 7 + 8
|
||
10 F px 13 + 14
|
||
11 F dxz 23 - 24
|
||
|
||
|
||
Symmetry B2u( 3)
|
||
|
||
12 F py 9 + 10
|
||
13 F py 15 + 16
|
||
14 F dyz 27 - 28
|
||
|
||
|
||
Symmetry B1g( 4)
|
||
|
||
15 F dxy 21 + 22
|
||
|
||
|
||
Symmetry B1u( 5)
|
||
|
||
16 F s 1 - 2
|
||
17 F s 3 - 4
|
||
18 F s 5 - 6
|
||
19 F pz 11 + 12
|
||
20 F pz 17 + 18
|
||
21 F dxx 19 - 20
|
||
22 F dyy 25 - 26
|
||
23 F dzz 29 - 30
|
||
|
||
|
||
Symmetry B2g( 6)
|
||
|
||
24 F px 7 - 8
|
||
25 F px 13 - 14
|
||
26 F dxz 23 + 24
|
||
|
||
|
||
Symmetry B3g( 7)
|
||
|
||
27 F py 9 - 10
|
||
28 F py 15 - 16
|
||
29 F dyz 27 + 28
|
||
|
||
|
||
Symmetry Au ( 8)
|
||
|
||
30 F dxy 21 - 22
|
||
|
||
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
|
||
|
||
Symmetries of magnetic field: B3g(7) B2g(6) B1g(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
|
||
--------------------------------------
|
||
|
||
All dipole components are zero by symmetry
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 15467 ( 14.3% )
|
||
HERMIT - Megabytes written: 0.179
|
||
|
||
Total CPU time used in HERMIT: 0.05 seconds
|
||
Total wall time used in HERMIT: 0.03 seconds
|
||
|
||
|
||
.----------------------------------.
|
||
| End of Integral Section (HERMIT) |
|
||
`----------------------------------'
|
||
|
||
|
||
|
||
.--------------------------------------------.
|
||
| Starting in Wave Function Section (SIRIUS) |
|
||
`--------------------------------------------'
|
||
|
||
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
|
||
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
|
||
|
||
*** Output from Huckel module :
|
||
|
||
Using EWMO model: F
|
||
Using EHT model: T
|
||
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
|
||
|
||
Huckel EHT eigenvalues for symmetry : 1
|
||
-26.384300 -1.695799 -0.797753
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.776232
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.776232
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-26.383158 -1.498502 -0.610888
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.683768
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.683768
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:53:25 2019
|
||
Host name : nazare070.cluster
|
||
|
||
Title lines from ".mol" input file:
|
||
N2/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 EHT " 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 8 (point group: D2h)
|
||
@ Reference state symmetry 1 (irrep name : Ag )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
|
||
@ | Ag B3u B2u B1g B1u B2g B3g Au
|
||
--- | --- --- --- --- --- --- --- ---
|
||
@ Total number of orbitals 30 | 8 3 3 1 8 3 3 1
|
||
@ Number of basis functions 30 | 8 3 3 1 8 3 3 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 | 3 1 1 0 2 1 1 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 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 -198.597361525 1.16D+00 -1.99D+02 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.005249
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -198.640651951 2.21D-01 -4.33D-02 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.001993
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -198.643033135 5.88D-02 -2.38D-03 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.003157
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -198.643294070 1.78D-02 -2.61D-04 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.002668
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -198.643311063 2.79D-03 -1.70D-05 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.002824
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -198.643311459 2.12D-04 -3.96D-07 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.002806
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -198.643311462 2.78D-05 -3.03D-09 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.002807
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -198.643311462 1.71D-06 -5.60D-11 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.002807
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -198.643311462 3.12D-07 -1.99D-13 3 1 1 0 2 1 1 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -198.643311461926 3.12D-07
|
||
- total time used in SIRFCK : 0.00 seconds
|
||
|
||
|
||
*** SCF orbital energy analysis ***
|
||
|
||
Only the 20 lowest virtual orbital energies printed in each symmetry.
|
||
|
||
Number of electrons : 18
|
||
Orbital occupations : 3 1 1 0 2 1 1 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 Ag -26.44901519 -1.68391982 -0.66679683 1.49297091 1.60273453
|
||
3.70107936 3.90161768 7.61908047
|
||
|
||
2 B3u -0.77096224 1.28447928 3.83397083
|
||
|
||
3 B2u -0.77096224 1.28447928 3.83397083
|
||
|
||
4 B1g 3.90161768
|
||
|
||
5 B1u -26.44886397 -1.54373226 -0.03784272 1.39367658 2.11506608
|
||
3.91114489 4.43825000 7.81657698
|
||
|
||
6 B2g -0.69367349 1.49291711 3.96986630
|
||
|
||
7 B3g -0.69367349 1.49291711 3.96986630
|
||
|
||
8 Au 3.91114489
|
||
|
||
E(LUMO) : -0.03784272 au (symmetry 5)
|
||
- E(HOMO) : -0.66679683 au (symmetry 1)
|
||
------------------------------------------
|
||
gap : 0.62895412 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.023 0.006
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -198.643311461926
|
||
@ Nuclear repulsion: 26.129032258065
|
||
@ Electronic energy: -224.772343719991
|
||
|
||
@ Final gradient norm: 0.000000312229
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:53:25 2019
|
||
Host name : nazare070.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 9Oct19 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (Ag )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :s 0.7073 -0.0002 0.0081 0.3515 0.1123 -0.0187 -0.0000
|
||
2 F :s 0.0015 0.6867 0.1413 1.5651 0.5682 -0.0541 -0.0000
|
||
3 F :s 0.0001 -0.0110 -0.0002 -2.0035 -0.5451 0.1130 0.0000
|
||
4 F :pz -0.0007 -0.0474 0.6222 0.3069 -0.9802 0.0132 0.0000
|
||
5 F :pz 0.0004 0.0006 0.0319 -0.4321 1.0301 -0.0545 -0.0000
|
||
6 F :dxx -0.0004 -0.0018 0.0038 0.0908 0.0222 0.1898 -0.3535
|
||
7 F :dyy -0.0004 -0.0018 0.0038 0.0908 0.0222 0.1898 0.3535
|
||
8 F :dzz -0.0006 0.0017 -0.0087 0.0795 0.0220 -0.4177 -0.0000
|
||
|
||
Orbital 8
|
||
1 F :s 0.3942
|
||
2 F :s 2.8695
|
||
3 F :s -0.8960
|
||
4 F :pz 0.0348
|
||
5 F :pz -0.0105
|
||
6 F :dxx -0.5672
|
||
7 F :dyy -0.5672
|
||
8 F :dzz -0.5714
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 F :px 0.6924 -0.9348 -0.0399
|
||
2 F :px -0.0071 1.0981 0.0699
|
||
3 F :dxz -0.0054 -0.0167 0.7056
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 F :py 0.6924 -0.9348 -0.0399
|
||
2 F :py -0.0071 1.0981 0.0699
|
||
3 F :dyz -0.0054 -0.0167 0.7056
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1
|
||
1 F :dxy 0.7070
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :s 0.7074 0.0028 -0.0037 -0.1495 0.4383 0.0000 0.1761
|
||
2 F :s 0.0018 0.7338 -0.1549 -0.7360 1.7393 0.0000 0.7385
|
||
3 F :s -0.0008 -0.0019 -0.0456 0.7459 -2.6288 -0.0000 -0.9789
|
||
4 F :pz -0.0006 0.0551 0.7143 -0.8336 -0.4462 0.0000 -0.1926
|
||
5 F :pz 0.0009 -0.0098 0.1395 1.2278 1.0789 0.0000 0.5465
|
||
6 F :dxx -0.0003 -0.0004 -0.0015 -0.0403 0.0634 0.3536 0.2036
|
||
7 F :dyy -0.0003 -0.0004 -0.0015 -0.0403 0.0634 -0.3536 0.2036
|
||
8 F :dzz -0.0006 -0.0024 0.0030 -0.0302 0.1652 -0.0000 -0.4222
|
||
|
||
Orbital 8
|
||
1 F :s 0.3156
|
||
2 F :s 2.6298
|
||
3 F :s -0.3546
|
||
4 F :pz 0.0712
|
||
5 F :pz -0.3069
|
||
6 F :dxx -0.6202
|
||
7 F :dyy -0.6202
|
||
8 F :dzz -0.5333
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 F :px 0.7343 -0.9300 0.0686
|
||
2 F :px -0.0062 1.2729 -0.1156
|
||
3 F :dxz -0.0005 0.0278 0.7097
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 F :py 0.7343 -0.9300 0.0686
|
||
2 F :py -0.0062 1.2729 -0.1156
|
||
3 F :dyz -0.0005 0.0278 0.7097
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1
|
||
1 F :dxy 0.7072
|
||
|
||
Total CPU time used in SIRIUS : 0.05 seconds
|
||
Total wall time used in SIRIUS : 0.01 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:53:25 2019
|
||
Host name : nazare070.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 : 35
|
||
Number of t2 amplitudes : 2582
|
||
Total number of amplitudes in ccsd : 2617
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -199.0750327235933241
|
||
Iter. 1: Coupled cluster CC2 energy : -199.0750851964433252
|
||
Iter. 2: Coupled cluster CC2 energy : -199.0826890963663800
|
||
Iter. 3: Coupled cluster CC2 energy : -199.0845462867250433
|
||
Iter. 4: Coupled cluster CC2 energy : -199.0845430184029965
|
||
Iter. 5: Coupled cluster CC2 energy : -199.0845483069989825
|
||
Iter. 6: Coupled cluster CC2 energy : -199.0845490553440413
|
||
Iter. 7: Coupled cluster CC2 energy : -199.0845493534311856
|
||
Iter. 8: Coupled cluster CC2 energy : -199.0845492726144812
|
||
Iter. 9: Coupled cluster CC2 energy : -199.0845492686300702
|
||
|
||
CC2 energy converged to within 0.10D-07 is -199.084549268630
|
||
Final 2-norm of the CC vector function: 4.73955863D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.6433114619
|
||
|
||
Total MP2 energy: -199.0750327236
|
||
|
||
Total CC2 energy: -199.0845492686
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 2617
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.818
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9298766672 25.3032312598
|
||
2 1.2330951467 33.5542258038
|
||
3 1.3108940997 35.6712430045
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.154672601403632
|
||
@@ 1 2 -197.851454121949104
|
||
@@ 1 3 -197.773655168967480
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.3032 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 83.6187 %
|
||
|
||
Double Excitation Contribution : 16.3813 %
|
||
|
||
||T1||/||T2|| : 2.2593
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 2 | 26 | | -0.907152 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 3 2 | 13 7 | 1358 | -0.223625 |
|
||
| 5 5 1 1 | 1 1 3 3 | 13 13 | 1364 | -0.294152 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
Printed all single excitations greater than 0.182887
|
||
|
||
Printed all double excitations greater than 0.080948
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.5542 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 35.2735 %
|
||
|
||
Double Excitation Contribution : 64.7265 %
|
||
|
||
||T1||/||T2|| : 0.7382
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 12 | | 0.385491 |
|
||
| 5 5 | 1 2 | 26 | | -0.435303 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 3 3 | 13 13 | 1364 | 0.776693 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9702
|
||
|
||
Printed all single excitations greater than 0.118783
|
||
|
||
Printed all double excitations greater than 0.160906
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.6712 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4574 %
|
||
|
||
Double Excitation Contribution : 99.5426 %
|
||
|
||
||T1||/||T2|| : 0.0678
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 32 | | 0.047207 |
|
||
| 7 7 | 1 1 | 34 | | -0.047207 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.705393 |
|
||
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.705393 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9998
|
||
|
||
Printed all single excitations greater than 0.013527
|
||
|
||
Printed all double excitations greater than 0.199542
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5199
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 26
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 18
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8558268653 23.2882336477
|
||
2 1.3398271177 36.4585504754
|
||
3 1.4048077800 38.2267642424
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.228722403372643
|
||
@@ 1 2 -197.744722150901566
|
||
@@ 1 3 -197.679741488641639
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2882 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6631 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2318 % / 1.1052 %
|
||
|
||
||T1||/||T2|| : 8.5906
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 2 | 26 | | 0.986787 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.067495 |
|
||
| 1 5 5 1 | 2 1 2 3 | 29 13 | (-) 1692 | -0.027521 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
|
||
Printed all single excitations greater than 0.198659
|
||
|
||
|
||
Printed all double excitations greater than 0.023125
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.4586 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9374 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4175 % / 0.6451 %
|
||
|
||
||T1||/||T2|| : 9.6492
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 16 | | 0.638615 |
|
||
| 3 3 | 1 1 | 18 | | 0.638615 |
|
||
| 6 6 | 1 1 | 32 | | 0.269034 |
|
||
| 7 7 | 1 1 | 34 | | 0.269034 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 6 1 | 1 1 1 3 | 17 5 | (+) 771 | -0.036453 |
|
||
| 5 3 7 1 | 1 1 1 3 | 18 5 | (+) 1064 | -0.036453 |
|
||
| 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | -0.047127 |
|
||
| 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | -0.047127 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
|
||
Printed all single excitations greater than 0.198935
|
||
|
||
|
||
Printed all double excitations greater than 0.020617
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.2268 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7883 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9244 % / 1.2872 %
|
||
|
||
||T1||/||T2|| : 6.6494
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 16 | | -0.686610 |
|
||
| 3 3 | 1 1 | 18 | | 0.686610 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 6 1 | 1 1 1 3 | 17 5 | (+) 771 | 0.055766 |
|
||
| 5 3 7 1 | 1 1 1 3 | 18 5 | (+) 1064 | -0.055766 |
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1457 | 0.029829 |
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1457 | -0.030881 |
|
||
| 7 5 3 1 | 1 1 1 3 | 21 13 | (+) 1496 | -0.029829 |
|
||
| 7 5 3 1 | 1 1 1 3 | 21 13 | (-) 1496 | 0.030881 |
|
||
| 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | 0.061743 |
|
||
| 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | -0.061743 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9800
|
||
|
||
|
||
Printed all single excitations greater than 0.197776
|
||
|
||
|
||
Printed all double excitations greater than 0.029743
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2254
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0990995489 2.6966359012
|
||
2 1.3511596059 36.7669231661
|
||
3 1.4604727717 39.7414857190
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.985449719691502
|
||
@@ 2 2 -197.733389662693412
|
||
@@ 2 3 -197.624076496926136
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.6966 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8319 %
|
||
|
||
Double Excitation Contribution : 6.1681 %
|
||
|
||
||T1||/||T2|| : 3.9003
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 17 | | 0.965978 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.204803 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9874
|
||
|
||
Printed all single excitations greater than 0.193734
|
||
|
||
Printed all double excitations greater than 0.049671
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.7669 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 19.9371 %
|
||
|
||
Double Excitation Contribution : 80.0629 %
|
||
|
||
||T1||/||T2|| : 0.4990
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 8 | | 0.361191 |
|
||
| 5 6 | 1 1 | 17 | | -0.171244 |
|
||
| 5 6 | 2 1 | 18 | | 0.194967 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.892629 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9973
|
||
|
||
Printed all single excitations greater than 0.089302
|
||
|
||
Printed all double excitations greater than 0.178956
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.7415 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.7409 %
|
||
|
||
Double Excitation Contribution : 11.2591 %
|
||
|
||
||T1||/||T2|| : 2.8074
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 2 1 | 18 | | 0.934801 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 6 6 1 2 | 12 12 | 1369 | 0.185289 |
|
||
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | -0.140653 |
|
||
| 6 1 1 5 | 2 1 2 2 | 4 28 | 1729 | 0.129734 |
|
||
| 2 1 5 5 | 2 2 2 2 | 17 29 | 1765 | -0.099890 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
Printed all single excitations greater than 0.188405
|
||
|
||
Printed all double excitations greater than 0.067109
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 4485
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0589093123 1.6030039309
|
||
2 1.3288321792 36.1593629799
|
||
3 1.4311420964 38.9433574436
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -199.025639956317349
|
||
@@ 2 2 -197.755717089388213
|
||
@@ 2 3 -197.653407172251946
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.6030 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5052 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2628 % / 1.2319 %
|
||
|
||
||T1||/||T2|| : 8.1179
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 17 | | 0.988617 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.085472 |
|
||
| 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.027648 |
|
||
| 2 1 5 5 | 2 2 2 2 | 17 29 | (-) 1765 | -0.026577 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9930
|
||
|
||
|
||
Printed all single excitations greater than 0.198500
|
||
|
||
|
||
Printed all double excitations greater than 0.024452
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.1594 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 50.7677 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1506 % / 49.0817 %
|
||
|
||
||T1||/||T2|| : 1.0155
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 8 | | -0.605146 |
|
||
| 5 6 | 1 1 | 17 | | 0.203353 |
|
||
| 5 6 | 2 1 | 18 | | -0.309022 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | 0.698420 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9954
|
||
|
||
|
||
Printed all single excitations greater than 0.142503
|
||
|
||
|
||
Printed all double excitations greater than 0.140332
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.9434 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5088 %
|
||
|
||
Double Excitation Contribution (+/-): 1.0304 % / 2.4608 %
|
||
|
||
||T1||/||T2|| : 5.2577
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 2 1 | 18 | | 0.947989 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 6 6 1 2 | 12 12 | (+) 1369 | 0.075268 |
|
||
| 5 5 2 1 | 6 6 1 2 | 12 12 | (-) 1369 | -0.079578 |
|
||
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | 0.083153 |
|
||
| 6 1 1 5 | 2 1 2 2 | 4 28 | (-) 1729 | -0.048626 |
|
||
| 2 1 5 5 | 2 2 2 2 | 17 29 | (-) 1765 | 0.045994 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9602
|
||
|
||
|
||
Printed all single excitations greater than 0.196478
|
||
|
||
|
||
Printed all double excitations greater than 0.037369
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2254
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 18
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0990995489 2.6966359012
|
||
2 1.3511596059 36.7669231661
|
||
3 1.4604727717 39.7414857190
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.985449719691502
|
||
@@ 3 2 -197.733389662693412
|
||
@@ 3 3 -197.624076496926136
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.6966 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8319 %
|
||
|
||
Double Excitation Contribution : 6.1681 %
|
||
|
||
||T1||/||T2|| : 3.9003
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 18 | | 0.965978 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.204803 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9874
|
||
|
||
Printed all single excitations greater than 0.193734
|
||
|
||
Printed all double excitations greater than 0.049671
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.7669 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 19.9371 %
|
||
|
||
Double Excitation Contribution : 80.0629 %
|
||
|
||
||T1||/||T2|| : 0.4990
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 9 | | 0.361191 |
|
||
| 5 7 | 1 1 | 18 | | -0.171244 |
|
||
| 5 7 | 2 1 | 19 | | 0.194967 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.892629 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9973
|
||
|
||
Printed all single excitations greater than 0.089302
|
||
|
||
Printed all double excitations greater than 0.178956
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.7415 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.7409 %
|
||
|
||
Double Excitation Contribution : 11.2591 %
|
||
|
||
||T1||/||T2|| : 2.8074
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 2 1 | 19 | | 0.934801 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 2 2 1 3 | 2 14 | 1405 | 0.185289 |
|
||
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | -0.140653 |
|
||
| 8 1 2 5 | 1 4 1 2 | 7 31 | 1801 | -0.099890 |
|
||
| 3 1 5 5 | 2 2 2 2 | 17 29 | 1765 | 0.129734 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
Printed all single excitations greater than 0.188405
|
||
|
||
Printed all double excitations greater than 0.067109
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 4485
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 18
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0589093123 1.6030039309
|
||
2 1.3288321792 36.1593629799
|
||
3 1.4311420964 38.9433574436
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -199.025639956317349
|
||
@@ 3 2 -197.755717089388241
|
||
@@ 3 3 -197.653407172251946
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.6030 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5052 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2628 % / 1.2319 %
|
||
|
||
||T1||/||T2|| : 8.1179
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 18 | | 0.988617 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.085472 |
|
||
| 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.027648 |
|
||
| 8 1 2 5 | 1 4 1 2 | 7 31 | (-) 1801 | -0.026577 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9930
|
||
|
||
|
||
Printed all single excitations greater than 0.198500
|
||
|
||
|
||
Printed all double excitations greater than 0.024452
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.1594 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 50.7677 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1506 % / 49.0817 %
|
||
|
||
||T1||/||T2|| : 1.0155
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 9 | | -0.605146 |
|
||
| 5 7 | 1 1 | 18 | | 0.203353 |
|
||
| 5 7 | 2 1 | 19 | | -0.309022 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | 0.698420 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9954
|
||
|
||
|
||
Printed all single excitations greater than 0.142503
|
||
|
||
|
||
Printed all double excitations greater than 0.140332
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.9434 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5088 %
|
||
|
||
Double Excitation Contribution (+/-): 1.0304 % / 2.4608 %
|
||
|
||
||T1||/||T2|| : 5.2577
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 2 1 | 19 | | 0.947989 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 2 2 1 3 | 2 14 | (+) 1405 | 0.075268 |
|
||
| 7 5 1 1 | 2 2 1 3 | 2 14 | (-) 1405 | -0.079578 |
|
||
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | 0.083153 |
|
||
| 8 1 2 5 | 1 4 1 2 | 7 31 | (-) 1801 | 0.045994 |
|
||
| 3 1 5 5 | 2 2 2 2 | 17 29 | (-) 1765 | -0.048626 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9602
|
||
|
||
|
||
Printed all single excitations greater than 0.196478
|
||
|
||
|
||
Printed all double excitations greater than 0.037369
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1994
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.421
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.3108940944 35.6712428607
|
||
2 1.4385033782 39.1436681109
|
||
3 1.4391667747 39.1617200493
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -197.773655174252042
|
||
@@ 4 2 -197.646045890454928
|
||
@@ 4 3 -197.645382493904776
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.6712 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2293 %
|
||
|
||
Double Excitation Contribution : 99.7707 %
|
||
|
||
||T1||/||T2|| : 0.0479
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 12 | | 0.033421 |
|
||
| 7 6 | 1 1 | 10 | | 0.033421 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.998783 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9999
|
||
|
||
Printed all single excitations greater than 0.009576
|
||
|
||
Printed all double excitations greater than 0.199771
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.1437 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.1868 %
|
||
|
||
Double Excitation Contribution : 7.8132 %
|
||
|
||
||T1||/||T2|| : 3.4349
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | 0.677965 |
|
||
| 3 2 | 1 1 | 4 | | -0.679442 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | 0.087914 |
|
||
| 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | -0.087707 |
|
||
| 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | 0.148467 |
|
||
| 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | -0.148802 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9904
|
||
|
||
Printed all single excitations greater than 0.192028
|
||
|
||
Printed all double excitations greater than 0.055904
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.1617 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 75.3613 %
|
||
|
||
Double Excitation Contribution : 24.6387 %
|
||
|
||
||T1||/||T2|| : 1.7489
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | 0.611278 |
|
||
| 3 2 | 1 1 | 4 | | 0.611960 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.419404 |
|
||
| 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | 0.139717 |
|
||
| 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | 0.139864 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
Printed all single excitations greater than 0.173622
|
||
|
||
Printed all double excitations greater than 0.099275
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3975
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.3108793762 35.6708423581
|
||
2 1.4048081705 38.2267748687
|
||
3 1.4340097970 39.0213915460
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -197.773669892452943
|
||
@@ 4 2 -197.679741098131672
|
||
@@ 4 3 -197.650539471668139
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.6708 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9557 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0095 % / 99.0348 %
|
||
|
||
||T1||/||T2|| : 0.0982
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 12 | | -0.068151 |
|
||
| 7 6 | 1 1 | 10 | | 0.068151 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.995098 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9998
|
||
|
||
|
||
Printed all single excitations greater than 0.019552
|
||
|
||
|
||
Printed all double excitations greater than 0.199042
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.2268 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7884 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9244 % / 1.2872 %
|
||
|
||
||T1||/||T2|| : 6.6495
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | 0.686620 |
|
||
| 3 2 | 1 1 | 4 | | 0.686600 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | -0.055764 |
|
||
| 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | -0.055766 |
|
||
| 7 5 2 1 | 1 4 1 2 | 4 10 | (+) 1634 | -0.029828 |
|
||
| 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | 0.030880 |
|
||
| 3 5 6 1 | 2 3 1 3 | 11 15 | (+) 1706 | -0.029829 |
|
||
| 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | 0.030882 |
|
||
| 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | -0.061745 |
|
||
| 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | -0.061740 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9800
|
||
|
||
|
||
Printed all single excitations greater than 0.197776
|
||
|
||
|
||
Printed all double excitations greater than 0.029743
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.0214 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.7772 %
|
||
|
||
Double Excitation Contribution (+/-): 1.4397 % / 5.7831 %
|
||
|
||
||T1||/||T2|| : 3.5840
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | 0.680863 |
|
||
| 3 2 | 1 1 | 4 | | -0.681024 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | 0.067495 |
|
||
| 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | -0.067493 |
|
||
| 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | -0.195935 |
|
||
| 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | -0.074029 |
|
||
| 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | 0.074029 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9929
|
||
|
||
|
||
Printed all single excitations greater than 0.192642
|
||
|
||
|
||
Printed all double excitations greater than 0.053751
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2523
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 13
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5087722551 13.8443973093
|
||
2 1.0538185755 28.6758621444
|
||
3 1.3732483517 37.3679885150
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.575777013514141
|
||
@@ 5 2 -198.030730693170199
|
||
@@ 5 3 -197.711300916886813
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8444 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0691 %
|
||
|
||
Double Excitation Contribution : 2.9309 %
|
||
|
||
||T1||/||T2|| : 5.7549
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 13 | | 0.959652 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.077260 |
|
||
| 6 1 2 1 | 2 2 1 2 | 20 7 | 236 | 0.057772 |
|
||
| 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | 0.064795 |
|
||
| 3 1 7 1 | 1 3 1 3 | 35 13 | 467 | -0.036579 |
|
||
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.044968 |
|
||
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.044968 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9694
|
||
|
||
Printed all single excitations greater than 0.197047
|
||
|
||
Printed all double excitations greater than 0.034240
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.6759 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.2856 %
|
||
|
||
Double Excitation Contribution : 13.7144 %
|
||
|
||
||T1||/||T2|| : 2.5083
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.917692 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.306419 |
|
||
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | -0.091619 |
|
||
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | -0.091619 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
Printed all single excitations greater than 0.185780
|
||
|
||
Printed all double excitations greater than 0.074066
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.3680 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 70.1209 %
|
||
|
||
Double Excitation Contribution : 29.8791 %
|
||
|
||
||T1||/||T2|| : 1.5319
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 33 | | -0.592088 |
|
||
| 3 7 | 1 1 | 35 | | 0.592088 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 4 3 1 3 | 4 13 | 436 | -0.112191 |
|
||
| 5 1 1 1 | 6 3 1 3 | 6 13 | 438 | 0.112191 |
|
||
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | -0.353132 |
|
||
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.353132 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9878
|
||
|
||
Printed all single excitations greater than 0.167476
|
||
|
||
Printed all double excitations greater than 0.109324
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5010
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 13
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1166496506 3.1741984613
|
||
2 0.9811069897 26.6972792467
|
||
3 1.2841817780 34.9443637571
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.967899617997290
|
||
@@ 5 2 -198.103442278970988
|
||
@@ 5 3 -197.800367490612729
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.1742 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6245 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0936 % / 0.2818 %
|
||
|
||
||T1||/||T2|| : 16.2890
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 13 | | 0.993811 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 2 2 | 7 7 | (-) 223 | 0.012477 |
|
||
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.013512 |
|
||
| 3 1 7 1 | 2 2 1 3 | 36 12 | (-) 432 | 0.023539 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9943
|
||
|
||
|
||
Printed all single excitations greater than 0.199624
|
||
|
||
|
||
Printed all double excitations greater than 0.012255
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.6973 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5901 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2267 % / 1.1832 %
|
||
|
||
||T1||/||T2|| : 8.3622
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | -0.984668 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | -0.072003 |
|
||
| 1 1 5 1 | 4 2 2 3 | 31 12 | (-) 427 | -0.026763 |
|
||
| 1 6 5 6 | 3 1 2 1 | 30 32 | (-) 1146 | 0.024814 |
|
||
| 1 7 5 7 | 1 1 2 1 | 28 34 | (-) 1216 | 0.024814 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9883
|
||
|
||
|
||
Printed all single excitations greater than 0.198585
|
||
|
||
|
||
Printed all double excitations greater than 0.023748
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.9444 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4096 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6340 % / 0.9564 %
|
||
|
||
||T1||/||T2|| : 7.8663
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 33 | | 0.671000 |
|
||
| 3 7 | 1 1 | 35 | | 0.671000 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 4 3 1 3 | 4 13 | (-) 436 | 0.050702 |
|
||
| 5 1 1 1 | 6 3 1 3 | 6 13 | (-) 438 | 0.050702 |
|
||
| 6 1 2 1 | 2 3 1 3 | 20 13 | (+) 452 | -0.027052 |
|
||
| 7 1 3 1 | 2 3 1 3 | 22 13 | (+) 454 | -0.027052 |
|
||
| 6 1 1 2 | 1 1 3 1 | 5 7 | (+) 1403 | -0.042778 |
|
||
| 7 1 1 3 | 1 1 3 1 | 5 8 | (+) 1955 | -0.042778 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9543
|
||
|
||
|
||
Printed all single excitations greater than 0.198403
|
||
|
||
|
||
Printed all double excitations greater than 0.025222
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2254
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no.316
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1671097304 4.5472870785
|
||
2 1.2841359445 34.9431165627
|
||
3 1.5237320249 41.4628575628
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.917439538252751
|
||
@@ 6 2 -197.800413324163998
|
||
@@ 6 3 -197.560817243721999
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5473 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4110 %
|
||
|
||
Double Excitation Contribution : 7.5890 %
|
||
|
||
||T1||/||T2|| : 3.4896
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 7 | | 0.958856 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.233844 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
Printed all single excitations greater than 0.192261
|
||
|
||
Printed all double excitations greater than 0.055096
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.9431 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 18.8422 %
|
||
|
||
Double Excitation Contribution : 81.1578 %
|
||
|
||
||T1||/||T2|| : 0.4818
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 19 | | 0.367948 |
|
||
| 5 2 | 1 1 | 7 | | -0.205485 |
|
||
| 5 2 | 2 1 | 8 | | 0.098431 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.898914 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9977
|
||
|
||
Printed all single excitations greater than 0.086815
|
||
|
||
Printed all double excitations greater than 0.180175
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 41.4629 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.6529 %
|
||
|
||
Double Excitation Contribution : 12.3471 %
|
||
|
||
||T1||/||T2|| : 2.6644
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 18 | | 0.196841 |
|
||
| 5 2 | 2 1 | 8 | | 0.909772 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 3 1 1 | 6 9 | 294 | 0.231567 |
|
||
| 1 1 5 2 | 4 2 2 1 | 31 8 | 283 | 0.156314 |
|
||
| 1 1 5 2 | 5 2 2 1 | 32 8 | 284 | -0.101768 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9772
|
||
|
||
Printed all single excitations greater than 0.187246
|
||
|
||
Printed all double excitations greater than 0.070277
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 4485
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1372290027 3.7341911181
|
||
2 1.2586832849 34.2505144647
|
||
3 1.4952337250 40.6873793743
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.947320265897474
|
||
@@ 6 2 -197.825865983708297
|
||
@@ 6 3 -197.589315543642243
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7342 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2997 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2514 % / 1.4490 %
|
||
|
||
||T1||/||T2|| : 7.6034
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 7 | | 0.987803 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.096341 |
|
||
| 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.027581 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9929
|
||
|
||
|
||
Printed all single excitations greater than 0.198292
|
||
|
||
|
||
Printed all double excitations greater than 0.026079
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.2505 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 46.6941 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1452 % / 53.1607 %
|
||
|
||
||T1||/||T2|| : 0.9359
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 19 | | 0.614200 |
|
||
| 5 2 | 1 1 | 7 | | -0.249659 |
|
||
| 5 2 | 2 1 | 8 | | 0.148072 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.727120 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9951
|
||
|
||
|
||
Printed all single excitations greater than 0.136666
|
||
|
||
|
||
Printed all double excitations greater than 0.146022
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.6874 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3055 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5527 % / 1.1418 %
|
||
|
||
||T1||/||T2|| : 7.6167
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 18 | | -0.446793 |
|
||
| 5 2 | 2 1 | 8 | | 0.873638 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | -0.028444 |
|
||
| 5 1 1 2 | 6 3 1 1 | 6 9 | (+) 294 | 0.055620 |
|
||
| 5 1 1 2 | 6 3 1 1 | 6 9 | (-) 294 | 0.056268 |
|
||
| 1 1 5 2 | 5 2 2 1 | 32 8 | (-) 284 | -0.038903 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
|
||
Printed all single excitations greater than 0.198298
|
||
|
||
|
||
Printed all double excitations greater than 0.026035
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2254
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
Start vector guessed from diagonal
|
||
... selected element no.317
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1671097304 4.5472870785
|
||
2 1.2841359445 34.9431165627
|
||
3 1.5237320249 41.4628575628
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.917439538252751
|
||
@@ 7 2 -197.800413324163998
|
||
@@ 7 3 -197.560817243721999
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5473 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4110 %
|
||
|
||
Double Excitation Contribution : 7.5890 %
|
||
|
||
||T1||/||T2|| : 3.4896
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 8 | | 0.958856 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.233844 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
Printed all single excitations greater than 0.192261
|
||
|
||
Printed all double excitations greater than 0.055096
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.9431 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 18.8422 %
|
||
|
||
Double Excitation Contribution : 81.1578 %
|
||
|
||
||T1||/||T2|| : 0.4818
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 20 | | 0.367948 |
|
||
| 5 3 | 1 1 | 8 | | -0.205485 |
|
||
| 5 3 | 2 1 | 9 | | 0.098431 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.898914 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9977
|
||
|
||
Printed all single excitations greater than 0.086815
|
||
|
||
Printed all double excitations greater than 0.180175
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 41.4629 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.6529 %
|
||
|
||
Double Excitation Contribution : 12.3471 %
|
||
|
||
||T1||/||T2|| : 2.6644
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 19 | | 0.196841 |
|
||
| 5 3 | 2 1 | 9 | | 0.909772 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 1 2 2 1 | 7 9 | 295 | 0.231567 |
|
||
| 1 1 5 3 | 5 1 2 1 | 32 8 | 284 | 0.156314 |
|
||
| 2 1 6 3 | 1 1 1 1 | 33 8 | 285 | -0.101768 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9772
|
||
|
||
Printed all single excitations greater than 0.187246
|
||
|
||
Printed all double excitations greater than 0.070277
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 4485
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1372290027 3.7341911181
|
||
2 1.2586832849 34.2505144647
|
||
3 1.4952337250 40.6873793743
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.947320265897503
|
||
@@ 7 2 -197.825865983708297
|
||
@@ 7 3 -197.589315543642243
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7342 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2997 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2514 % / 1.4490 %
|
||
|
||
||T1||/||T2|| : 7.6034
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 8 | | 0.987803 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.096341 |
|
||
| 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.027581 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9929
|
||
|
||
|
||
Printed all single excitations greater than 0.198292
|
||
|
||
|
||
Printed all double excitations greater than 0.026079
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.2505 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 46.6941 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1452 % / 53.1607 %
|
||
|
||
||T1||/||T2|| : 0.9359
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 20 | | 0.614200 |
|
||
| 5 3 | 1 1 | 8 | | -0.249659 |
|
||
| 5 3 | 2 1 | 9 | | 0.148072 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.727120 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9951
|
||
|
||
|
||
Printed all single excitations greater than 0.136666
|
||
|
||
|
||
Printed all double excitations greater than 0.146022
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.6874 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3055 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5527 % / 1.1418 %
|
||
|
||
||T1||/||T2|| : 7.6167
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 19 | | -0.446793 |
|
||
| 5 3 | 2 1 | 9 | | 0.873638 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | -0.028444 |
|
||
| 5 1 1 3 | 1 2 2 1 | 7 9 | (+) 295 | 0.055620 |
|
||
| 5 1 1 3 | 1 2 2 1 | 7 9 | (-) 295 | 0.056268 |
|
||
| 2 1 6 3 | 1 1 1 1 | 33 8 | (-) 285 | -0.038903 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
|
||
Printed all single excitations greater than 0.198298
|
||
|
||
|
||
Printed all double excitations greater than 0.026035
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1994
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.637
|
||
Start vector guessed from diagonal
|
||
... selected element no. 10
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.3682512788 37.2320112421
|
||
2 1.3732493909 37.3680167929
|
||
3 1.3924754002 37.8911831190
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -197.716297989870071
|
||
@@ 8 2 -197.711299877693023
|
||
@@ 8 3 -197.692073868384739
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.2320 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 78.6097 %
|
||
|
||
Double Excitation Contribution : 21.3903 %
|
||
|
||
||T1||/||T2|| : 1.9170
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 12 | | -0.626913 |
|
||
| 3 6 | 1 1 | 10 | | 0.626932 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.118855 |
|
||
| 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | -0.118852 |
|
||
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.281775 |
|
||
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.281783 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
Printed all single excitations greater than 0.177324
|
||
|
||
Printed all double excitations greater than 0.092499
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.3680 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 70.1185 %
|
||
|
||
Double Excitation Contribution : 29.8815 %
|
||
|
||
||T1||/||T2|| : 1.5318
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 12 | | 0.592013 |
|
||
| 3 6 | 1 1 | 10 | | 0.592143 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.112197 |
|
||
| 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | 0.112174 |
|
||
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.353113 |
|
||
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.353189 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9878
|
||
|
||
Printed all single excitations greater than 0.167474
|
||
|
||
Printed all double excitations greater than 0.109328
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.8912 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.7892 %
|
||
|
||
Double Excitation Contribution : 84.2108 %
|
||
|
||
||T1||/||T2|| : 0.4330
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 12 | | 0.279742 |
|
||
| 3 6 | 1 1 | 10 | | -0.279754 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.645137 |
|
||
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.645162 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9945
|
||
|
||
Printed all single excitations greater than 0.079471
|
||
|
||
Printed all double excitations greater than 0.183533
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3975
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no. 10
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.3378733824 36.4053866340
|
||
2 1.3683767475 37.2354254201
|
||
3 1.3897030982 37.8157449428
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -197.746675886183397
|
||
@@ 8 2 -197.716172521134325
|
||
@@ 8 3 -197.694846170432328
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.4054 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1203 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9610 % / 1.9187 %
|
||
|
||
||T1||/||T2|| : 5.8073
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 12 | | 0.691943 |
|
||
| 3 6 | 1 1 | 10 | | 0.691931 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.058694 |
|
||
| 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.058695 |
|
||
| 7 3 3 2 | 2 2 1 1 | 22 5 | (+) 166 | -0.034280 |
|
||
| 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | -0.035622 |
|
||
| 1 3 5 2 | 2 2 1 1 | 24 5 | (+) 168 | -0.034282 |
|
||
| 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | -0.035623 |
|
||
| 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.053822 |
|
||
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.055547 |
|
||
| 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.053825 |
|
||
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.055546 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9906
|
||
|
||
|
||
Printed all single excitations greater than 0.197099
|
||
|
||
|
||
Printed all double excitations greater than 0.033940
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.2354 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.3254 %
|
||
|
||
Double Excitation Contribution (+/-): 1.1489 % / 6.5258 %
|
||
|
||
||T1||/||T2|| : 3.4684
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 12 | | -0.679080 |
|
||
| 3 6 | 1 1 | 10 | | 0.679101 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.063065 |
|
||
| 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | -0.063064 |
|
||
| 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.057998 |
|
||
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.157743 |
|
||
| 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | 0.057997 |
|
||
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.157747 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9934
|
||
|
||
|
||
Printed all single excitations greater than 0.192172
|
||
|
||
|
||
Printed all double excitations greater than 0.055406
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.8157 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.8757 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0500 % / 90.0743 %
|
||
|
||
||T1||/||T2|| : 0.3310
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 12 | | -0.207035 |
|
||
| 3 6 | 1 1 | 10 | | -0.207029 |
|
||
| 6 3 | 1 1 | 6 | | -0.080173 |
|
||
| 7 2 | 1 1 | 4 | | -0.080176 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.670834 |
|
||
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.670814 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9993
|
||
|
||
|
||
Printed all single excitations greater than 0.062851
|
||
|
||
|
||
Printed all double excitations greater than 0.189868
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 35
|
||
Number of t2 amplitudes : 2582
|
||
Total number of amplitudes in ccsd : 2617
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -199.0845492686300702
|
||
Iter. 1: Coupled cluster CCSD energy : -199.0686991258635885
|
||
Iter. 2: Coupled cluster CCSD energy : -199.0786297871530053
|
||
Iter. 3: Coupled cluster CCSD energy : -199.0847924022431812
|
||
Iter. 4: Coupled cluster CCSD energy : -199.0854826274134837
|
||
Iter. 5: Coupled cluster CCSD energy : -199.0856384016946947
|
||
Iter. 6: Coupled cluster CCSD energy : -199.0855880187386617
|
||
Iter. 7: Coupled cluster CCSD energy : -199.0856060623102906
|
||
Iter. 8: Coupled cluster CCSD energy : -199.0855940079697746
|
||
Iter. 9: Coupled cluster CCSD energy : -199.0855914281254684
|
||
Iter. 10: Coupled cluster CCSD energy : -199.0855917642924169
|
||
Iter. 11: Coupled cluster CCSD energy : -199.0855910052713682
|
||
Iter. 12: Coupled cluster CCSD energy : -199.0855911110200225
|
||
Iter. 13: Coupled cluster CCSD energy : -199.0855910006820864
|
||
Iter. 14: Coupled cluster CCSD energy : -199.0855910343220216
|
||
Iter. 15: Coupled cluster CCSD energy : -199.0855910613995263
|
||
Iter. 16: Coupled cluster CCSD energy : -199.0855910869457830
|
||
Iter. 17: Coupled cluster CCSD energy : -199.0855910885100286
|
||
|
||
CCSD energy converged to within 0.10D-07 is -199.085591088510
|
||
Final 2-norm of the CC vector function: 1.75764655D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.6433114619
|
||
|
||
Total RSTAR energy: -199.0845492686
|
||
|
||
Total CCSD energy: -199.0855910885
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 2617
|
||
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 0.2707074123 7.3663234034
|
||
2 0.2739972796 7.4558452467
|
||
3 0.6826550095 18.5759877468
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.814883676254908
|
||
@@ 1 2 -198.811593808947379
|
||
@@ 1 3 -198.402936078995481
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3663 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0391 %
|
||
|
||
Double Excitation Contribution : 99.9609 %
|
||
|
||
||T1||/||T2|| : 0.0198
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 16 | | -0.007921 |
|
||
| 3 3 | 1 1 | 18 | | 0.007921 |
|
||
| 6 6 | 1 1 | 32 | | 0.010439 |
|
||
| 6 6 | 2 1 | 33 | | 0.004168 |
|
||
| 7 7 | 1 1 | 34 | | -0.010439 |
|
||
| 7 7 | 2 1 | 35 | | -0.004168 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.568315 |
|
||
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.568315 |
|
||
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.409328 |
|
||
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | 0.409328 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
Printed all single excitations greater than 0.003953
|
||
|
||
Printed all double excitations greater than 0.199961
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4558 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0852 %
|
||
|
||
Double Excitation Contribution : 99.9148 %
|
||
|
||
||T1||/||T2|| : 0.0292
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 16 | | 0.008199 |
|
||
| 3 3 | 1 1 | 18 | | 0.008199 |
|
||
| 5 5 | 1 2 | 26 | | 0.021003 |
|
||
| 6 6 | 1 1 | 32 | | -0.010501 |
|
||
| 7 7 | 1 1 | 34 | | -0.010501 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.561490 |
|
||
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.561490 |
|
||
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | 0.418043 |
|
||
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | 0.418043 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9904
|
||
|
||
Printed all single excitations greater than 0.005838
|
||
|
||
Printed all double excitations greater than 0.199915
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5760 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 17.4823 %
|
||
|
||
Double Excitation Contribution : 82.5177 %
|
||
|
||
||T1||/||T2|| : 0.4603
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 12 | | -0.154558 |
|
||
| 5 5 | 1 2 | 26 | | -0.384766 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 3 3 | 13 13 | 1364 | -0.837580 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9346
|
||
|
||
Printed all single excitations greater than 0.083624
|
||
|
||
Printed all double excitations greater than 0.181679
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5199
|
||
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 0.8474746221 23.0609575513
|
||
2 1.3350338732 36.3281196564
|
||
3 1.4130731051 38.4516751801
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.238116466368467
|
||
@@ 1 2 -197.750557215330872
|
||
@@ 1 3 -197.672517983394556
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0610 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7258 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1188 % / 2.1553 %
|
||
|
||
||T1||/||T2|| : 6.5553
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 2 | 26 | | 0.981913 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.114981 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
|
||
Printed all single excitations greater than 0.197713
|
||
|
||
|
||
Printed all double excitations greater than 0.030161
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.3281 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2827 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1249 % / 1.5924 %
|
||
|
||
||T1||/||T2|| : 7.5651
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 16 | | 0.597939 |
|
||
| 3 3 | 1 1 | 18 | | 0.597939 |
|
||
| 6 6 | 1 1 | 32 | | 0.345584 |
|
||
| 7 7 | 1 1 | 34 | | 0.345584 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | 0.050814 |
|
||
| 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | 0.050814 |
|
||
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | -0.062426 |
|
||
| 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | -0.039360 |
|
||
| 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | -0.039360 |
|
||
| 5 6 2 1 | 1 1 1 3 | 7 5 | (-) 1965 | 0.031513 |
|
||
| 5 7 3 1 | 1 1 1 3 | 8 5 | (-) 2248 | 0.031513 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
|
||
Printed all single excitations greater than 0.198275
|
||
|
||
|
||
Printed all double excitations greater than 0.026209
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.4517 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4375 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1549 % / 1.4076 %
|
||
|
||
||T1||/||T2|| : 7.9372
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 16 | | -0.638558 |
|
||
| 3 3 | 1 1 | 18 | | 0.638558 |
|
||
| 6 6 | 1 1 | 32 | | -0.290337 |
|
||
| 7 7 | 1 1 | 34 | | 0.290337 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | -0.051576 |
|
||
| 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | 0.051576 |
|
||
| 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | 0.046950 |
|
||
| 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | -0.046950 |
|
||
| 5 6 2 1 | 1 1 1 3 | 7 5 | (-) 1965 | -0.028435 |
|
||
| 5 7 3 1 | 1 1 1 3 | 8 5 | (-) 2248 | 0.028435 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9977
|
||
|
||
|
||
Printed all single excitations greater than 0.198431
|
||
|
||
|
||
Printed all double excitations greater than 0.025000
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2254
|
||
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 0.0879072208 2.3920771596
|
||
2 0.6858685442 18.6634324733
|
||
3 1.1456698902 31.1752635592
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.997683867725300
|
||
@@ 2 2 -198.399722544325527
|
||
@@ 2 3 -197.939921198338226
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.3921 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.2294 %
|
||
|
||
Double Excitation Contribution : 12.7706 %
|
||
|
||
||T1||/||T2|| : 2.6135
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 17 | | 0.931431 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.332899 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9891
|
||
|
||
Printed all single excitations greater than 0.186793
|
||
|
||
Printed all double excitations greater than 0.071472
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6634 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 12.2188 %
|
||
|
||
Double Excitation Contribution : 87.7812 %
|
||
|
||
||T1||/||T2|| : 0.3731
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 8 | | 0.101372 |
|
||
| 5 6 | 1 1 | 17 | | -0.330024 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.905345 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9689
|
||
|
||
Printed all single excitations greater than 0.069911
|
||
|
||
Printed all double excitations greater than 0.187383
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.1753 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7346 %
|
||
|
||
Double Excitation Contribution : 99.2654 %
|
||
|
||
||T1||/||T2|| : 0.0860
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 7 | | 0.024185 |
|
||
| 1 2 | 2 1 | 8 | | 0.056323 |
|
||
| 5 6 | 1 1 | 17 | | -0.038825 |
|
||
| 5 6 | 3 1 | 19 | | -0.036203 |
|
||
| 5 6 | 5 1 | 21 | | 0.019505 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.777202 |
|
||
| 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.601673 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
Printed all single excitations greater than 0.017142
|
||
|
||
Printed all double excitations greater than 0.199264
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 4485
|
||
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 0.0551196208 1.4998811781
|
||
2 0.6136616268 16.6985823020
|
||
3 1.1069896151 30.1227197340
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -199.030471467745258
|
||
@@ 2 2 -198.471929461699943
|
||
@@ 2 3 -197.978601473371214
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.4999 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4595 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1195 % / 2.4210 %
|
||
|
||
||T1||/||T2|| : 6.1937
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 17 | | 0.983256 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.138450 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9930
|
||
|
||
|
||
Printed all single excitations greater than 0.197443
|
||
|
||
|
||
Printed all double excitations greater than 0.031878
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6986 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 25.7557 %
|
||
|
||
Double Excitation Contribution (+/-): 1.3800 % / 72.8643 %
|
||
|
||
||T1||/||T2|| : 0.5890
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 8 | | -0.189234 |
|
||
| 5 6 | 1 1 | 17 | | 0.462003 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | 0.828758 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9675
|
||
|
||
|
||
Printed all single excitations greater than 0.101500
|
||
|
||
|
||
Printed all double excitations greater than 0.172330
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.1227 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.1161 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4188 % / 97.4651 %
|
||
|
||
||T1||/||T2|| : 0.1470
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 7 | | -0.035724 |
|
||
| 1 2 | 2 1 | 8 | | -0.087316 |
|
||
| 5 6 | 1 1 | 17 | | 0.062555 |
|
||
| 5 6 | 3 1 | 19 | | 0.074871 |
|
||
| 5 6 | 5 1 | 21 | | -0.042068 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | 0.845053 |
|
||
| 2 5 5 1 | 1 4 2 2 | 16 10 | (-) 1327 | -0.488059 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
|
||
Printed all single excitations greater than 0.029093
|
||
|
||
|
||
Printed all double excitations greater than 0.197873
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2254
|
||
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 0.0879072208 2.3920771596
|
||
2 0.6858685442 18.6634324733
|
||
3 1.1456698902 31.1752635592
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.997683867725300
|
||
@@ 3 2 -198.399722544325499
|
||
@@ 3 3 -197.939921198338226
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.3921 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.2294 %
|
||
|
||
Double Excitation Contribution : 12.7706 %
|
||
|
||
||T1||/||T2|| : 2.6135
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 18 | | 0.931431 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.332899 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9891
|
||
|
||
Printed all single excitations greater than 0.186793
|
||
|
||
Printed all double excitations greater than 0.071472
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6634 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 12.2188 %
|
||
|
||
Double Excitation Contribution : 87.7812 %
|
||
|
||
||T1||/||T2|| : 0.3731
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 9 | | 0.101372 |
|
||
| 5 7 | 1 1 | 18 | | -0.330024 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.905345 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9689
|
||
|
||
Printed all single excitations greater than 0.069911
|
||
|
||
Printed all double excitations greater than 0.187383
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.1753 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7346 %
|
||
|
||
Double Excitation Contribution : 99.2654 %
|
||
|
||
||T1||/||T2|| : 0.0860
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 8 | | 0.024185 |
|
||
| 1 3 | 2 1 | 9 | | 0.056323 |
|
||
| 5 7 | 1 1 | 18 | | -0.038825 |
|
||
| 5 7 | 3 1 | 20 | | -0.036203 |
|
||
| 5 7 | 5 1 | 22 | | 0.019505 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.777202 |
|
||
| 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.601673 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
Printed all single excitations greater than 0.017142
|
||
|
||
Printed all double excitations greater than 0.199264
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 4485
|
||
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 0.0551196208 1.4998811781
|
||
2 0.6136616268 16.6985823020
|
||
3 1.1069896151 30.1227197340
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -199.030471467745258
|
||
@@ 3 2 -198.471929461699943
|
||
@@ 3 3 -197.978601473371214
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.4999 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4595 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1195 % / 2.4210 %
|
||
|
||
||T1||/||T2|| : 6.1937
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 18 | | 0.983256 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.138450 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9930
|
||
|
||
|
||
Printed all single excitations greater than 0.197443
|
||
|
||
|
||
Printed all double excitations greater than 0.031878
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6986 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 25.7557 %
|
||
|
||
Double Excitation Contribution (+/-): 1.3800 % / 72.8643 %
|
||
|
||
||T1||/||T2|| : 0.5890
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 9 | | -0.189234 |
|
||
| 5 7 | 1 1 | 18 | | 0.462003 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | 0.828758 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9675
|
||
|
||
|
||
Printed all single excitations greater than 0.101500
|
||
|
||
|
||
Printed all double excitations greater than 0.172330
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.1227 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.1161 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4188 % / 97.4651 %
|
||
|
||
||T1||/||T2|| : 0.1470
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 8 | | -0.035724 |
|
||
| 1 3 | 2 1 | 9 | | -0.087316 |
|
||
| 5 7 | 1 1 | 18 | | 0.062555 |
|
||
| 5 7 | 3 1 | 20 | | 0.074871 |
|
||
| 5 7 | 5 1 | 22 | | -0.042068 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | 0.845053 |
|
||
| 7 5 1 1 | 2 6 3 2 | 6 12 | (-) 1363 | -0.488059 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
|
||
Printed all single excitations greater than 0.029093
|
||
|
||
|
||
Printed all double excitations greater than 0.197873
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1994
|
||
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 0.2707067851 7.3663063367
|
||
2 0.7742055362 21.0672043038
|
||
3 1.4658488471 39.8877761732
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.814884303443876
|
||
@@ 4 2 -198.311385552280427
|
||
@@ 4 3 -197.619742241373473
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3663 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0197 %
|
||
|
||
Double Excitation Contribution : 99.9803 %
|
||
|
||
||T1||/||T2|| : 0.0140
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | -0.005621 |
|
||
| 3 2 | 1 1 | 4 | | -0.005621 |
|
||
| 6 7 | 1 1 | 12 | | 0.007409 |
|
||
| 6 7 | 2 1 | 13 | | 0.002961 |
|
||
| 7 6 | 1 1 | 10 | | 0.007409 |
|
||
| 7 6 | 2 1 | 11 | | 0.002961 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.807129 |
|
||
| 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | -0.581337 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9948
|
||
|
||
Printed all single excitations greater than 0.002806
|
||
|
||
Printed all double excitations greater than 0.199980
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.0672 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0892 %
|
||
|
||
Double Excitation Contribution : 99.9108 %
|
||
|
||
||T1||/||T2|| : 0.0299
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | 0.016694 |
|
||
| 3 2 | 1 1 | 4 | | 0.016694 |
|
||
| 6 7 | 1 1 | 12 | | 0.011989 |
|
||
| 7 6 | 1 1 | 10 | | 0.011989 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.563279 |
|
||
| 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.790106 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9708
|
||
|
||
Printed all single excitations greater than 0.005972
|
||
|
||
Printed all double excitations greater than 0.199911
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.8878 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0265 %
|
||
|
||
Double Excitation Contribution : 4.9735 %
|
||
|
||
||T1||/||T2|| : 4.3711
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | 0.659095 |
|
||
| 3 2 | 1 1 | 4 | | -0.659095 |
|
||
| 6 7 | 1 1 | 12 | | 0.201792 |
|
||
| 7 6 | 1 1 | 10 | | -0.201792 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 6 1 | 1 1 1 3 | 17 5 | 109 | -0.065457 |
|
||
| 3 5 1 6 | 1 2 3 1 | 5 18 | 396 | 0.065457 |
|
||
| 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | 0.114962 |
|
||
| 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | -0.114962 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9926
|
||
|
||
Printed all single excitations greater than 0.194963
|
||
|
||
Printed all double excitations greater than 0.044603
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3975
|
||
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 0.2657231936 7.2306959151
|
||
2 0.6888408255 18.7443123635
|
||
3 1.4130731054 38.4516751889
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.819867894891360
|
||
@@ 4 2 -198.396750262960182
|
||
@@ 4 3 -197.672517983070861
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2307 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0769 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0329 % / 99.8902 %
|
||
|
||
||T1||/||T2|| : 0.0277
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | 0.010073 |
|
||
| 3 2 | 1 1 | 4 | | -0.010073 |
|
||
| 6 7 | 1 1 | 12 | | -0.015296 |
|
||
| 6 7 | 2 1 | 13 | | -0.006138 |
|
||
| 7 6 | 1 1 | 10 | | 0.015296 |
|
||
| 7 6 | 2 1 | 11 | | 0.006138 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.827224 |
|
||
| 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | -0.551047 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9943
|
||
|
||
|
||
Printed all single excitations greater than 0.005545
|
||
|
||
|
||
Printed all double excitations greater than 0.199923
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7443 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3143 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0648 % / 99.6209 %
|
||
|
||
||T1||/||T2|| : 0.0562
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | -0.031764 |
|
||
| 3 2 | 1 1 | 4 | | 0.031764 |
|
||
| 6 7 | 1 1 | 12 | | -0.021723 |
|
||
| 7 6 | 1 1 | 10 | | 0.021723 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.531864 |
|
||
| 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | 0.810225 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9707
|
||
|
||
|
||
Printed all single excitations greater than 0.011213
|
||
|
||
|
||
Printed all double excitations greater than 0.199685
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.4517 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4375 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1549 % / 1.4076 %
|
||
|
||
||T1||/||T2|| : 7.9372
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | 0.638558 |
|
||
| 3 2 | 1 1 | 4 | | 0.638558 |
|
||
| 6 7 | 1 1 | 12 | | 0.290337 |
|
||
| 7 6 | 1 1 | 10 | | 0.290337 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 6 1 | 1 1 1 3 | 17 5 | (-) 109 | -0.051576 |
|
||
| 3 5 1 6 | 1 2 3 1 | 5 18 | (-) 396 | 0.051576 |
|
||
| 8 6 2 1 | 1 1 1 3 | 7 5 | (-) 1083 | -0.028435 |
|
||
| 7 5 1 2 | 1 2 3 1 | 5 8 | (-) 1150 | 0.028435 |
|
||
| 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | -0.046950 |
|
||
| 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | -0.046950 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9977
|
||
|
||
|
||
Printed all single excitations greater than 0.198431
|
||
|
||
|
||
Printed all double excitations greater than 0.025000
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2523
|
||
Converging for 3 roots.
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5116942639 13.9239092118
|
||
2 0.7602628191 20.6878036702
|
||
3 0.8004831345 21.7822541264
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.573896824655236
|
||
@@ 5 2 -198.325328269443133
|
||
@@ 5 3 -198.285107954012886
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9239 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.1479 %
|
||
|
||
Double Excitation Contribution : 6.8521 %
|
||
|
||
||T1||/||T2|| : 3.6870
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 13 | | 0.936979 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.125333 |
|
||
| 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | 0.103683 |
|
||
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.112045 |
|
||
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.112045 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9641
|
||
|
||
Printed all single excitations greater than 0.193026
|
||
|
||
Printed all double excitations greater than 0.052353
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6878 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0913 %
|
||
|
||
Double Excitation Contribution : 99.9087 %
|
||
|
||
||T1||/||T2|| : 0.0302
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 33 | | 0.016894 |
|
||
| 3 7 | 1 1 | 35 | | -0.016894 |
|
||
| 6 2 | 1 1 | 19 | | 0.012156 |
|
||
| 7 3 | 1 1 | 21 | | -0.012156 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.685740 |
|
||
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | -0.685740 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9702
|
||
|
||
Printed all single excitations greater than 0.006044
|
||
|
||
Printed all double excitations greater than 0.199909
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7823 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.1583 %
|
||
|
||
Double Excitation Contribution : 93.8417 %
|
||
|
||
||T1||/||T2|| : 0.2562
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | -0.222983 |
|
||
| 5 1 | 1 3 | 13 | | -0.105573 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.651472 |
|
||
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.651472 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9538
|
||
|
||
Printed all single excitations greater than 0.049632
|
||
|
||
Printed all double excitations greater than 0.193744
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5010
|
||
Converging for 3 roots.
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1073965397 2.9224085047
|
||
2 0.2845667760 7.7434558753
|
||
3 0.9650200402 26.2595310843
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.978194548808062
|
||
@@ 5 2 -198.801024312503756
|
||
@@ 5 3 -198.120571048306260
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.9224 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6058 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0867 % / 0.3075 %
|
||
|
||
||T1||/||T2|| : 15.8967
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 13 | | 0.993604 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 2 2 | 7 7 | (-) 223 | 0.014173 |
|
||
| 3 1 7 1 | 2 2 1 3 | 36 12 | (-) 432 | 0.013435 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9938
|
||
|
||
|
||
Printed all single excitations greater than 0.199605
|
||
|
||
|
||
Printed all double excitations greater than 0.012556
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7435 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2416 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0322 % / 99.7262 %
|
||
|
||
||T1||/||T2|| : 0.0492
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 33 | | -0.015187 |
|
||
| 3 7 | 1 1 | 35 | | -0.015187 |
|
||
| 5 1 | 1 2 | 7 | | -0.014447 |
|
||
| 5 1 | 1 3 | 13 | | -0.037057 |
|
||
| 6 2 | 1 1 | 19 | | 0.011515 |
|
||
| 7 3 | 1 1 | 21 | | 0.011515 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | -0.702827 |
|
||
| 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.702827 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9951
|
||
|
||
|
||
Printed all single excitations greater than 0.009831
|
||
|
||
|
||
Printed all double excitations greater than 0.199758
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2595 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4698 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1030 % / 3.4272 %
|
||
|
||
||T1||/||T2|| : 5.2275
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | -0.974149 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | -0.161010 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9874
|
||
|
||
|
||
Printed all single excitations greater than 0.196438
|
||
|
||
|
||
Printed all double excitations greater than 0.037578
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2254
|
||
Converging for 3 roots.
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1380163846 3.7556168688
|
||
2 0.6337049492 17.2439888492
|
||
3 1.1305507943 30.7638520330
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.947574703905047
|
||
@@ 6 2 -198.451886139280163
|
||
@@ 6 3 -197.955040294194220
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7556 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 80.1557 %
|
||
|
||
Double Excitation Contribution : 19.8443 %
|
||
|
||
||T1||/||T2|| : 2.0098
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 7 | | 0.893070 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.425549 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9893
|
||
|
||
Printed all single excitations greater than 0.179059
|
||
|
||
Printed all double excitations greater than 0.089094
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2440 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 19.9977 %
|
||
|
||
Double Excitation Contribution : 80.0023 %
|
||
|
||
||T1||/||T2|| : 0.5000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 19 | | 0.104630 |
|
||
| 5 2 | 1 1 | 7 | | -0.431262 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.864777 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9720
|
||
|
||
Printed all single excitations greater than 0.089438
|
||
|
||
Printed all double excitations greater than 0.178888
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.7639 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7825 %
|
||
|
||
Double Excitation Contribution : 99.2175 %
|
||
|
||
||T1||/||T2|| : 0.0888
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 18 | | 0.030988 |
|
||
| 1 6 | 2 1 | 19 | | 0.063385 |
|
||
| 1 6 | 3 1 | 20 | | -0.019091 |
|
||
| 5 2 | 1 1 | 7 | | -0.035099 |
|
||
| 5 2 | 3 1 | 9 | | -0.029249 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.690266 |
|
||
| 6 1 1 1 | 2 1 3 3 | 6 11 | 1064 | 0.706233 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
Printed all single excitations greater than 0.017692
|
||
|
||
Printed all double excitations greater than 0.199216
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 4485
|
||
Converging for 3 roots.
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1237627369 3.3677553859
|
||
2 0.5495730749 14.9546440925
|
||
3 1.1497730275 31.2869156045
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.961828351564492
|
||
@@ 6 2 -198.536018013611368
|
||
@@ 6 3 -197.935818061050327
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3678 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9459 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0986 % / 3.9555 %
|
||
|
||
||T1||/||T2|| : 4.8648
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 7 | | 0.976020 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.186902 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9938
|
||
|
||
|
||
Printed all single excitations greater than 0.195904
|
||
|
||
|
||
Printed all double excitations greater than 0.040270
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9546 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 39.3732 %
|
||
|
||
Double Excitation Contribution (+/-): 1.0311 % / 59.5957 %
|
||
|
||
||T1||/||T2|| : 0.8059
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 19 | | 0.189759 |
|
||
| 5 2 | 1 1 | 7 | | -0.591885 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.747744 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
|
||
Printed all single excitations greater than 0.125496
|
||
|
||
|
||
Printed all double excitations greater than 0.155726
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.2869 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.9581 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4599 % / 96.5820 %
|
||
|
||
||T1||/||T2|| : 0.1746
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 18 | | 0.068080 |
|
||
| 1 6 | 2 1 | 19 | | 0.130429 |
|
||
| 1 6 | 3 1 | 20 | | -0.036210 |
|
||
| 5 2 | 1 1 | 7 | | -0.035083 |
|
||
| 5 2 | 3 1 | 9 | | -0.058724 |
|
||
| 5 2 | 5 1 | 11 | | 0.035759 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 5 1 2 3 | 11 5 | (-) 155 | -0.665403 |
|
||
| 6 1 1 1 | 2 1 3 3 | 6 11 | (-) 1064 | -0.711072 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
|
||
Printed all single excitations greater than 0.034398
|
||
|
||
|
||
Printed all double excitations greater than 0.197020
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2254
|
||
Converging for 3 roots.
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1380163846 3.7556168688
|
||
2 0.6337049492 17.2439888492
|
||
3 1.1305507943 30.7638520330
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.947574703905047
|
||
@@ 7 2 -198.451886139280163
|
||
@@ 7 3 -197.955040294194220
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7556 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 80.1557 %
|
||
|
||
Double Excitation Contribution : 19.8443 %
|
||
|
||
||T1||/||T2|| : 2.0098
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 8 | | 0.893070 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.425549 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9893
|
||
|
||
Printed all single excitations greater than 0.179059
|
||
|
||
Printed all double excitations greater than 0.089094
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2440 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 19.9977 %
|
||
|
||
Double Excitation Contribution : 80.0023 %
|
||
|
||
||T1||/||T2|| : 0.5000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 20 | | 0.104630 |
|
||
| 5 3 | 1 1 | 8 | | -0.431262 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.864777 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9720
|
||
|
||
Printed all single excitations greater than 0.089438
|
||
|
||
Printed all double excitations greater than 0.178888
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.7639 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7825 %
|
||
|
||
Double Excitation Contribution : 99.2175 %
|
||
|
||
||T1||/||T2|| : 0.0888
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 19 | | 0.030988 |
|
||
| 1 7 | 2 1 | 20 | | 0.063385 |
|
||
| 1 7 | 3 1 | 21 | | -0.019091 |
|
||
| 5 3 | 1 1 | 8 | | -0.035099 |
|
||
| 5 3 | 3 1 | 10 | | -0.029249 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.690266 |
|
||
| 4 1 6 1 | 1 2 1 3 | 18 12 | 1398 | 0.706233 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
Printed all single excitations greater than 0.017692
|
||
|
||
Printed all double excitations greater than 0.199216
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 4485
|
||
Converging for 3 roots.
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1237627369 3.3677553859
|
||
2 0.5495730749 14.9546440925
|
||
3 1.1497730275 31.2869156045
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.961828351564492
|
||
@@ 7 2 -198.536018013611368
|
||
@@ 7 3 -197.935818061050327
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3678 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9459 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0986 % / 3.9555 %
|
||
|
||
||T1||/||T2|| : 4.8648
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 8 | | 0.976020 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.186902 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9938
|
||
|
||
|
||
Printed all single excitations greater than 0.195904
|
||
|
||
|
||
Printed all double excitations greater than 0.040270
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9546 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 39.3732 %
|
||
|
||
Double Excitation Contribution (+/-): 1.0311 % / 59.5957 %
|
||
|
||
||T1||/||T2|| : 0.8059
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 20 | | 0.189759 |
|
||
| 5 3 | 1 1 | 8 | | -0.591885 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.747744 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
|
||
Printed all single excitations greater than 0.125496
|
||
|
||
|
||
Printed all double excitations greater than 0.155726
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.2869 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.9581 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4599 % / 96.5820 %
|
||
|
||
||T1||/||T2|| : 0.1746
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 19 | | 0.068080 |
|
||
| 1 7 | 2 1 | 20 | | 0.130429 |
|
||
| 1 7 | 3 1 | 21 | | -0.036210 |
|
||
| 5 3 | 1 1 | 8 | | -0.035083 |
|
||
| 5 3 | 3 1 | 10 | | -0.058724 |
|
||
| 5 3 | 5 1 | 12 | | 0.035759 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 6 1 2 3 | 12 5 | (-) 156 | -0.665403 |
|
||
| 4 1 6 1 | 1 2 1 3 | 18 12 | (-) 1398 | -0.711072 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
|
||
Printed all single excitations greater than 0.034398
|
||
|
||
|
||
Printed all double excitations greater than 0.197020
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1994
|
||
Converging for 3 roots.
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2814325215 7.6581684705
|
||
2 0.7602628191 20.6878036705
|
||
3 1.4022324550 38.1566860853
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.804158567053548
|
||
@@ 8 2 -198.325328269429463
|
||
@@ 8 3 -197.683358633488979
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6582 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0210 %
|
||
|
||
Double Excitation Contribution : 99.9790 %
|
||
|
||
||T1||/||T2|| : 0.0145
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 12 | | -0.007742 |
|
||
| 3 6 | 1 1 | 10 | | 0.007742 |
|
||
| 6 3 | 1 1 | 6 | | 0.005769 |
|
||
| 7 2 | 1 1 | 4 | | -0.005769 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.703760 |
|
||
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.703760 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9954
|
||
|
||
Printed all single excitations greater than 0.002899
|
||
|
||
Printed all double excitations greater than 0.199979
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6878 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0913 %
|
||
|
||
Double Excitation Contribution : 99.9087 %
|
||
|
||
||T1||/||T2|| : 0.0302
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 12 | | -0.016894 |
|
||
| 3 6 | 1 1 | 10 | | -0.016894 |
|
||
| 6 3 | 1 1 | 6 | | -0.012156 |
|
||
| 7 2 | 1 1 | 4 | | -0.012156 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.685740 |
|
||
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.685740 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9702
|
||
|
||
Printed all single excitations greater than 0.006044
|
||
|
||
Printed all double excitations greater than 0.199909
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.1567 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7663 %
|
||
|
||
Double Excitation Contribution : 4.2337 %
|
||
|
||
||T1||/||T2|| : 4.7561
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 12 | | -0.680715 |
|
||
| 3 6 | 1 1 | 10 | | 0.680716 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.101335 |
|
||
| 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | -0.101335 |
|
||
| 6 4 1 2 | 1 1 3 1 | 5 7 | 611 | 0.042836 |
|
||
| 7 1 1 2 | 1 2 3 1 | 5 8 | 1163 | -0.042836 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9752
|
||
|
||
Printed all single excitations greater than 0.195721
|
||
|
||
Printed all double excitations greater than 0.041152
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3975
|
||
Converging for 3 roots.
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2832623040 7.7079593870
|
||
2 0.6715377232 18.2734709979
|
||
3 1.3580291369 36.9538526117
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.802328784486321
|
||
@@ 8 2 -198.414053365293967
|
||
@@ 8 3 -197.727561951638393
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7080 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0830 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0321 % / 99.8849 %
|
||
|
||
||T1||/||T2|| : 0.0288
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 12 | | 0.015324 |
|
||
| 3 6 | 1 1 | 10 | | 0.015324 |
|
||
| 6 3 | 1 1 | 6 | | -0.011460 |
|
||
| 7 2 | 1 1 | 4 | | -0.011460 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.703434 |
|
||
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.703434 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9952
|
||
|
||
|
||
Printed all single excitations greater than 0.005761
|
||
|
||
|
||
Printed all double excitations greater than 0.199917
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2735 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3160 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0658 % / 99.6182 %
|
||
|
||
||T1||/||T2|| : 0.0563
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 12 | | 0.031122 |
|
||
| 3 6 | 1 1 | 10 | | -0.031122 |
|
||
| 6 3 | 1 1 | 6 | | 0.022805 |
|
||
| 7 2 | 1 1 | 4 | | -0.022805 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.684725 |
|
||
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.684725 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9699
|
||
|
||
|
||
Printed all single excitations greater than 0.011244
|
||
|
||
|
||
Printed all double excitations greater than 0.199684
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.9539 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6795 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2506 % / 1.0698 %
|
||
|
||
||T1||/||T2|| : 8.6447
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 12 | | 0.676870 |
|
||
| 3 6 | 1 1 | 10 | | 0.676870 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.046174 |
|
||
| 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.046174 |
|
||
| 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.026827 |
|
||
| 6 4 1 2 | 1 1 3 1 | 5 7 | (-) 611 | 0.031719 |
|
||
| 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.026827 |
|
||
| 7 1 1 2 | 1 2 3 1 | 5 8 | (-) 1163 | 0.031719 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9613
|
||
|
||
|
||
Printed all single excitations greater than 0.198675
|
||
|
||
|
||
Printed all double excitations greater than 0.022982
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 35
|
||
Number of t2 amplitudes : 2582
|
||
Total number of amplitudes in ccsd : 2617
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -199.0855910885100286
|
||
Iter. 1: Coupled cluster CC3 energy : -199.0994768373650174
|
||
Iter. 2: Coupled cluster CC3 energy : -199.0983944869294362
|
||
Iter. 3: Coupled cluster CC3 energy : -199.1006764939695586
|
||
Iter. 4: Coupled cluster CC3 energy : -199.1008524781116762
|
||
Iter. 5: Coupled cluster CC3 energy : -199.1007996217599043
|
||
Iter. 6: Coupled cluster CC3 energy : -199.1008437935040547
|
||
Iter. 7: Coupled cluster CC3 energy : -199.1008270820913140
|
||
Iter. 8: Coupled cluster CC3 energy : -199.1008344564654067
|
||
Iter. 9: Coupled cluster CC3 energy : -199.1008327590512295
|
||
Iter. 10: Coupled cluster CC3 energy : -199.1008326537629500
|
||
Iter. 11: Coupled cluster CC3 energy : -199.1008323109561218
|
||
Iter. 12: Coupled cluster CC3 energy : -199.1008324686413005
|
||
Iter. 13: Coupled cluster CC3 energy : -199.1008324271924721
|
||
Iter. 14: Coupled cluster CC3 energy : -199.1008324162562815
|
||
Iter. 15: Coupled cluster CC3 energy : -199.1008324274379220
|
||
Iter. 16: Coupled cluster CC3 energy : -199.1008324486232368
|
||
Iter. 17: Coupled cluster CC3 energy : -199.1008324507735381
|
||
|
||
CC3 energy converged to within 0.10D-07 is -199.100832450774
|
||
Final 2-norm of the CC vector function: 1.76241890D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.6433114619
|
||
|
||
Total RSTAR energy: -199.0855910885
|
||
|
||
Total CC3 energy: -199.1008324508
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 2617
|
||
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= 0.682655
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1654775845 4.5028741295
|
||
2 0.1708110724 4.6480057172
|
||
3 0.5800845773 15.7849043062
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.935354866289686
|
||
@@ 1 2 -198.930021378416797
|
||
@@ 1 3 -198.520747873508697
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5029 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0301 %
|
||
|
||
Double Excitation Contribution : 99.9699 %
|
||
|
||
||T1||/||T2|| : 0.0174
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 16 | | -0.006623 |
|
||
| 3 3 | 1 1 | 18 | | 0.006623 |
|
||
| 6 6 | 1 1 | 32 | | 0.009153 |
|
||
| 6 6 | 2 1 | 33 | | 0.004203 |
|
||
| 7 7 | 1 1 | 34 | | -0.009153 |
|
||
| 7 7 | 2 1 | 35 | | -0.004203 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.583456 |
|
||
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.583456 |
|
||
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.387544 |
|
||
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | 0.387544 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
Printed all single excitations greater than 0.003472
|
||
|
||
Printed all double excitations greater than 0.199970
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6480 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0659 %
|
||
|
||
Double Excitation Contribution : 99.9341 %
|
||
|
||
||T1||/||T2|| : 0.0257
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 16 | | 0.006963 |
|
||
| 3 3 | 1 1 | 18 | | 0.006963 |
|
||
| 5 5 | 1 2 | 26 | | 0.018334 |
|
||
| 6 6 | 1 1 | 32 | | -0.009258 |
|
||
| 7 7 | 1 1 | 34 | | -0.009258 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.569826 |
|
||
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.569826 |
|
||
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | 0.406542 |
|
||
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | 0.406542 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9902
|
||
|
||
Printed all single excitations greater than 0.005133
|
||
|
||
Printed all double excitations greater than 0.199934
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7849 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.2726 %
|
||
|
||
Double Excitation Contribution : 90.7274 %
|
||
|
||
||T1||/||T2|| : 0.3197
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 12 | | -0.115327 |
|
||
| 5 5 | 1 2 | 26 | | -0.277465 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.224606 |
|
||
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.224606 |
|
||
| 5 5 1 1 | 1 1 3 3 | 13 13 | 1364 | -0.717724 |
|
||
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | 0.347018 |
|
||
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | 0.347018 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9732
|
||
|
||
Printed all single excitations greater than 0.060902
|
||
|
||
Printed all double excitations greater than 0.190502
|
||
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= 0.580085
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.167700 4.563340
|
||
2 0.172953 4.706287
|
||
3 0.583400 15.875113
|
||
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= 0.583400
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.167629 4.561410
|
||
2 0.172885 4.704440
|
||
3 0.583300 15.872392
|
||
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= 0.583300
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.167631 4.561467
|
||
2 0.172887 4.704495
|
||
3 0.583302 15.872464
|
||
|
||
Converged root to diff. -0.000003 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -198.517530123454350
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5615 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0304 %
|
||
|
||
Double Excitation Contribution : 99.9696 %
|
||
|
||
||T1||/||T2|| : 0.0174
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 16 | | -0.006657 |
|
||
| 3 3 | 1 1 | 18 | | 0.006657 |
|
||
| 6 6 | 1 1 | 32 | | 0.009187 |
|
||
| 6 6 | 2 1 | 33 | | 0.004197 |
|
||
| 7 7 | 1 1 | 34 | | -0.009187 |
|
||
| 7 7 | 2 1 | 35 | | -0.004197 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.582788 |
|
||
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.582788 |
|
||
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.388537 |
|
||
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | 0.388537 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
Printed all single excitations greater than 0.003484
|
||
|
||
Printed all double excitations greater than 0.199970
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7045 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0661 %
|
||
|
||
Double Excitation Contribution : 99.9339 %
|
||
|
||
||T1||/||T2|| : 0.0257
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 16 | | 0.006997 |
|
||
| 3 3 | 1 1 | 18 | | 0.006997 |
|
||
| 5 5 | 1 2 | 26 | | 0.018331 |
|
||
| 6 6 | 1 1 | 32 | | -0.009288 |
|
||
| 7 7 | 1 1 | 34 | | -0.009288 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.569427 |
|
||
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.569427 |
|
||
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | 0.407103 |
|
||
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | 0.407103 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9902
|
||
|
||
Printed all single excitations greater than 0.005141
|
||
|
||
Printed all double excitations greater than 0.199934
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8725 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.4918 %
|
||
|
||
Double Excitation Contribution : 90.5082 %
|
||
|
||
||T1||/||T2|| : 0.3238
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 12 | | -0.117103 |
|
||
| 5 5 | 1 2 | 26 | | -0.280606 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.219903 |
|
||
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.219903 |
|
||
| 5 5 1 1 | 1 1 3 3 | 13 13 | 1364 | -0.725846 |
|
||
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | 0.339944 |
|
||
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | 0.339944 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9732
|
||
|
||
Printed all single excitations greater than 0.061617
|
||
|
||
Printed all double excitations greater than 0.190272
|
||
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= 0.172887
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.175645 4.779532
|
||
2 0.180644 4.915566
|
||
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= 0.180644
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.175504 4.775713
|
||
2 0.180508 4.911864
|
||
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= 0.180508
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.175507 4.775780
|
||
2 0.180510 4.911929
|
||
|
||
Converged root to diff. -0.000002 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -198.920322389948893
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7758 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0311 %
|
||
|
||
Double Excitation Contribution : 99.9689 %
|
||
|
||
||T1||/||T2|| : 0.0176
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 16 | | -0.006781 |
|
||
| 3 3 | 1 1 | 18 | | 0.006781 |
|
||
| 6 6 | 1 1 | 32 | | 0.009301 |
|
||
| 6 6 | 2 1 | 33 | | 0.004180 |
|
||
| 7 7 | 1 1 | 34 | | -0.009301 |
|
||
| 7 7 | 2 1 | 35 | | -0.004180 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.580592 |
|
||
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.580592 |
|
||
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.391776 |
|
||
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | 0.391776 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
Printed all single excitations greater than 0.003527
|
||
|
||
Printed all double excitations greater than 0.199969
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9119 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0669 %
|
||
|
||
Double Excitation Contribution : 99.9331 %
|
||
|
||
||T1||/||T2|| : 0.0259
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 16 | | 0.007113 |
|
||
| 3 3 | 1 1 | 18 | | 0.007113 |
|
||
| 5 5 | 1 2 | 26 | | 0.018364 |
|
||
| 6 6 | 1 1 | 32 | | -0.009387 |
|
||
| 7 7 | 1 1 | 34 | | -0.009387 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.568108 |
|
||
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.568108 |
|
||
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | 0.408944 |
|
||
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | 0.408944 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9902
|
||
|
||
Printed all single excitations greater than 0.005172
|
||
|
||
Printed all double excitations greater than 0.199933
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.175507
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.175596 4.778220
|
||
|
||
Converged root to diff. -0.000090 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -198.925236101272873
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7782 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0311 %
|
||
|
||
Double Excitation Contribution : 99.9689 %
|
||
|
||
||T1||/||T2|| : 0.0176
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 16 | | -0.006781 |
|
||
| 3 3 | 1 1 | 18 | | 0.006781 |
|
||
| 6 6 | 1 1 | 32 | | 0.009301 |
|
||
| 6 6 | 2 1 | 33 | | 0.004180 |
|
||
| 7 7 | 1 1 | 34 | | -0.009301 |
|
||
| 7 7 | 2 1 | 35 | | -0.004180 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.580592 |
|
||
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.580592 |
|
||
| 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.391776 |
|
||
| 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | 0.391776 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
Printed all single excitations greater than 0.003527
|
||
|
||
Printed all double excitations greater than 0.199969
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5199
|
||
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= 1.413073
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8458277351 23.0161434762
|
||
2 1.3017210562 35.4216317947
|
||
3 1.3326707129 36.2638147949
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.255004715639956
|
||
@@ 1 2 -197.799111394566239
|
||
@@ 1 3 -197.768161737844196
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0161 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9533 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1155 % / 2.9313 %
|
||
|
||
||T1||/||T2|| : 5.6411
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 2 | 26 | | 0.978152 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.141643 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9884
|
||
|
||
|
||
Printed all single excitations greater than 0.196930
|
||
|
||
|
||
Printed all double excitations greater than 0.034910
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.4216 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 41.3246 %
|
||
|
||
Double Excitation Contribution (+/-): 1.1753 % / 57.5001 %
|
||
|
||
||T1||/||T2|| : 0.8392
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 7 | | -0.153813 |
|
||
| 2 2 | 1 1 | 16 | | 0.288727 |
|
||
| 3 3 | 1 1 | 18 | | 0.288727 |
|
||
| 5 5 | 1 2 | 26 | | 0.366257 |
|
||
| 6 6 | 1 1 | 32 | | 0.180168 |
|
||
| 7 7 | 1 1 | 34 | | 0.180168 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | -0.727476 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9585
|
||
|
||
|
||
Printed all single excitations greater than 0.128568
|
||
|
||
|
||
Printed all double excitations greater than 0.153200
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.2638 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0804 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3492 % / 5.5704 %
|
||
|
||
||T1||/||T2|| : 3.9866
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 16 | | 0.579511 |
|
||
| 3 3 | 1 1 | 18 | | 0.579511 |
|
||
| 6 6 | 1 1 | 32 | | 0.330200 |
|
||
| 7 7 | 1 1 | 34 | | 0.330200 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | 0.049815 |
|
||
| 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | 0.049815 |
|
||
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.203602 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9675
|
||
|
||
|
||
Printed all single excitations greater than 0.193990
|
||
|
||
|
||
Printed all double excitations greater than 0.048660
|
||
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= 1.332671
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.846073 23.022819
|
||
2 1.303758 35.477070
|
||
3 1.333116 36.275939
|
||
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= 1.333116
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.846072 23.022799
|
||
2 1.303748 35.476794
|
||
3 1.333115 36.275897
|
||
|
||
Converged root to diff. 0.000002 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -197.767717707768583
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0228 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9698 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1155 % / 2.9148 %
|
||
|
||
||T1||/||T2|| : 5.6569
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 2 | 26 | | 0.978230 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.141139 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9884
|
||
|
||
|
||
Printed all single excitations greater than 0.196946
|
||
|
||
|
||
Printed all double excitations greater than 0.034815
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.4768 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 43.0303 %
|
||
|
||
Double Excitation Contribution (+/-): 1.1373 % / 55.8324 %
|
||
|
||
||T1||/||T2|| : 0.8691
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 7 | | -0.152823 |
|
||
| 2 2 | 1 1 | 16 | | 0.303110 |
|
||
| 3 3 | 1 1 | 18 | | 0.303110 |
|
||
| 5 5 | 1 2 | 26 | | 0.358855 |
|
||
| 6 6 | 1 1 | 32 | | 0.188287 |
|
||
| 7 7 | 1 1 | 34 | | 0.188287 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | -0.715782 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9587
|
||
|
||
|
||
Printed all single excitations greater than 0.131195
|
||
|
||
|
||
Printed all double excitations greater than 0.150957
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.2759 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5110 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3616 % / 6.1274 %
|
||
|
||
||T1||/||T2|| : 3.7961
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 16 | | 0.576912 |
|
||
| 3 3 | 1 1 | 18 | | 0.576912 |
|
||
| 6 6 | 1 1 | 32 | | 0.328458 |
|
||
| 7 7 | 1 1 | 34 | | 0.328458 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.217831 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9638
|
||
|
||
|
||
Printed all single excitations greater than 0.193402
|
||
|
||
|
||
Printed all double excitations greater than 0.050947
|
||
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= 1.303748
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.846159 23.025149
|
||
2 1.304460 35.496156
|
||
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= 1.304460
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.846158 23.025121
|
||
2 1.304446 35.495789
|
||
|
||
Converged root to diff. 0.000014 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -197.796386176073895
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0251 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9754 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1154 % / 2.9091 %
|
||
|
||
||T1||/||T2|| : 5.6624
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 2 | 26 | | 0.978258 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.140960 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9884
|
||
|
||
|
||
Printed all single excitations greater than 0.196952
|
||
|
||
|
||
Printed all double excitations greater than 0.034783
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.4958 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 43.6980 %
|
||
|
||
Double Excitation Contribution (+/-): 1.1225 % / 55.1794 %
|
||
|
||
||T1||/||T2|| : 0.8810
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 7 | | -0.152398 |
|
||
| 2 2 | 1 1 | 16 | | 0.308560 |
|
||
| 3 3 | 1 1 | 18 | | 0.308560 |
|
||
| 5 5 | 1 2 | 26 | | 0.355957 |
|
||
| 6 6 | 1 1 | 32 | | 0.191364 |
|
||
| 7 7 | 1 1 | 34 | | 0.191364 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | -0.711157 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9588
|
||
|
||
|
||
Printed all single excitations greater than 0.132209
|
||
|
||
|
||
Printed all double excitations greater than 0.150069
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.846158
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.847393 23.058733
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.847393
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.847392 23.058710
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -198.253440419013600
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0587 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0548 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1154 % / 2.8298 %
|
||
|
||
||T1||/||T2|| : 5.7405
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 2 | 26 | | 0.978636 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.138514 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9884
|
||
|
||
|
||
Printed all single excitations greater than 0.197033
|
||
|
||
|
||
Printed all double excitations greater than 0.034323
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2254
|
||
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= 1.145670
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0792004882 2.1551549134
|
||
2 0.5702579911 15.5175092950
|
||
3 1.0258917271 27.9159339453
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -199.021631962597411
|
||
@@ 2 2 -198.530574459658197
|
||
@@ 2 3 -198.074940723624280
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.1552 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 81.4008 %
|
||
|
||
Double Excitation Contribution : 18.5992 %
|
||
|
||
||T1||/||T2|| : 2.0920
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 17 | | 0.899776 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.410374 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
Printed all single excitations greater than 0.180445
|
||
|
||
Printed all double excitations greater than 0.086254
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5175 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.5785 %
|
||
|
||
Double Excitation Contribution : 84.4215 %
|
||
|
||
||T1||/||T2|| : 0.4296
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 8 | | 0.090122 |
|
||
| 5 6 | 1 1 | 17 | | -0.382168 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.892793 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
Printed all single excitations greater than 0.078939
|
||
|
||
Printed all double excitations greater than 0.183762
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.9159 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5743 %
|
||
|
||
Double Excitation Contribution : 99.4257 %
|
||
|
||
||T1||/||T2|| : 0.0760
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 7 | | 0.020817 |
|
||
| 1 2 | 2 1 | 8 | | 0.046453 |
|
||
| 5 6 | 1 1 | 17 | | -0.039793 |
|
||
| 5 6 | 3 1 | 19 | | -0.031201 |
|
||
| 5 6 | 5 1 | 21 | | 0.017308 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.790015 |
|
||
| 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.587715 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9874
|
||
|
||
Printed all single excitations greater than 0.015156
|
||
|
||
Printed all double excitations greater than 0.199425
|
||
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= 1.025892
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.079722 2.169356
|
||
2 0.574180 15.624233
|
||
3 1.028799 27.995035
|
||
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= 1.028799
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.079710 2.169026
|
||
2 0.574089 15.621752
|
||
3 1.028730 27.993168
|
||
|
||
Converged root to diff. 0.000069 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -198.072102419978364
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.1690 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 81.6000 %
|
||
|
||
Double Excitation Contribution : 18.4000 %
|
||
|
||
||T1||/||T2|| : 2.1059
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 17 | | 0.900880 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.407991 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
Printed all single excitations greater than 0.180665
|
||
|
||
Printed all double excitations greater than 0.085790
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6218 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.5121 %
|
||
|
||
Double Excitation Contribution : 84.4879 %
|
||
|
||
||T1||/||T2|| : 0.4285
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 8 | | 0.090514 |
|
||
| 5 6 | 1 1 | 17 | | -0.381139 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.892817 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
Printed all single excitations greater than 0.078771
|
||
|
||
Printed all double excitations greater than 0.183835
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.9932 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5798 %
|
||
|
||
Double Excitation Contribution : 99.4202 %
|
||
|
||
||T1||/||T2|| : 0.0764
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 7 | | 0.020875 |
|
||
| 1 2 | 2 1 | 8 | | 0.046738 |
|
||
| 5 6 | 1 1 | 17 | | -0.040045 |
|
||
| 5 6 | 3 1 | 19 | | -0.031284 |
|
||
| 5 6 | 5 1 | 21 | | 0.017350 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.789392 |
|
||
| 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.588371 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9873
|
||
|
||
Printed all single excitations greater than 0.015229
|
||
|
||
Printed all double excitations greater than 0.199419
|
||
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= 0.574089
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.081491 2.217485
|
||
2 0.586650 15.963547
|
||
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= 0.586650
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.081445 2.216219
|
||
2 0.586347 15.955310
|
||
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= 0.586347
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.081446 2.216248
|
||
2 0.586354 15.955516
|
||
|
||
Converged root to diff. -0.000008 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -198.514478008099388
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.2162 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 82.2266 %
|
||
|
||
Double Excitation Contribution : 17.7734 %
|
||
|
||
||T1||/||T2|| : 2.1509
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 17 | | 0.904342 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.400397 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
Printed all single excitations greater than 0.181358
|
||
|
||
Printed all double excitations greater than 0.084317
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9555 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.2753 %
|
||
|
||
Double Excitation Contribution : 84.7247 %
|
||
|
||
||T1||/||T2|| : 0.4246
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 8 | | 0.091778 |
|
||
| 5 6 | 1 1 | 17 | | -0.377501 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.893093 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9739
|
||
|
||
Printed all single excitations greater than 0.078167
|
||
|
||
Printed all double excitations greater than 0.184092
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.081446
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.083115 2.261671
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.083115
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.083110 2.261538
|
||
|
||
Converged root to diff. 0.000005 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -199.017722471619237
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.2615 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 82.7698 %
|
||
|
||
Double Excitation Contribution : 17.2302 %
|
||
|
||
||T1||/||T2|| : 2.1918
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 17 | | 0.907332 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.393696 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9891
|
||
|
||
Printed all single excitations greater than 0.181956
|
||
|
||
Printed all double excitations greater than 0.083019
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 4485
|
||
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= 1.106990
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0522263137 1.4211502877
|
||
2 0.4919283585 13.3860515656
|
||
3 0.9832385744 26.7552826187
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -199.048606137082515
|
||
@@ 2 2 -198.608904092321950
|
||
@@ 2 3 -198.117593876350497
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.4212 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2246 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1121 % / 3.6633 %
|
||
|
||
||T1||/||T2|| : 5.0485
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 17 | | 0.977074 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.176607 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9929
|
||
|
||
|
||
Printed all single excitations greater than 0.196188
|
||
|
||
|
||
Printed all double excitations greater than 0.038861
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3861 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 30.6722 %
|
||
|
||
Double Excitation Contribution (+/-): 1.2408 % / 68.0870 %
|
||
|
||
||T1||/||T2|| : 0.6651
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 8 | | -0.161385 |
|
||
| 5 6 | 1 1 | 17 | | 0.525898 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | 0.806904 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
|
||
Printed all single excitations greater than 0.110765
|
||
|
||
|
||
Printed all double excitations greater than 0.166527
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.7553 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.5978 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3959 % / 98.0063 %
|
||
|
||
||T1||/||T2|| : 0.1274
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 7 | | -0.032605 |
|
||
| 1 2 | 2 1 | 8 | | -0.065509 |
|
||
| 5 6 | 1 1 | 17 | | 0.062881 |
|
||
| 5 6 | 3 1 | 19 | | 0.065951 |
|
||
| 5 6 | 5 1 | 21 | | -0.038450 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | 0.882918 |
|
||
| 2 5 5 1 | 1 4 2 2 | 16 10 | (-) 1327 | -0.425072 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
|
||
Printed all single excitations greater than 0.025281
|
||
|
||
|
||
Printed all double excitations greater than 0.198396
|
||
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= 0.983239
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.052600 1.431329
|
||
2 0.496153 13.501011
|
||
3 0.986551 26.845410
|
||
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= 0.986551
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.052592 1.431103
|
||
2 0.496043 13.498020
|
||
3 0.986466 26.843098
|
||
|
||
Converged root to diff. 0.000085 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -198.114366722713697
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.4311 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2709 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1122 % / 3.6169 %
|
||
|
||
||T1||/||T2|| : 5.0810
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 17 | | 0.977310 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.175343 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9929
|
||
|
||
|
||
Printed all single excitations greater than 0.196236
|
||
|
||
|
||
Printed all double excitations greater than 0.038622
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4980 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 30.6230 %
|
||
|
||
Double Excitation Contribution (+/-): 1.2469 % / 68.1300 %
|
||
|
||
||T1||/||T2|| : 0.6644
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 8 | | -0.162344 |
|
||
| 5 6 | 1 1 | 17 | | 0.524992 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | 0.806844 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
|
||
Printed all single excitations greater than 0.110676
|
||
|
||
|
||
Printed all double excitations greater than 0.166586
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8431 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.6144 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3972 % / 97.9884 %
|
||
|
||
||T1||/||T2|| : 0.1281
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 7 | | -0.032645 |
|
||
| 1 2 | 2 1 | 8 | | -0.066330 |
|
||
| 5 6 | 1 1 | 17 | | 0.063274 |
|
||
| 5 6 | 3 1 | 19 | | 0.066083 |
|
||
| 5 6 | 5 1 | 21 | | -0.038507 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | 0.881126 |
|
||
| 2 5 5 1 | 1 4 2 2 | 16 10 | (-) 1327 | -0.428389 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
|
||
Printed all single excitations greater than 0.025412
|
||
|
||
|
||
Printed all double excitations greater than 0.198379
|
||
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= 0.496043
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.053932 1.467574
|
||
2 0.510054 13.879280
|
||
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= 0.510054
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.053900 1.466687
|
||
2 0.509704 13.869751
|
||
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= 0.509704
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.053900 1.466701
|
||
2 0.509712 13.869980
|
||
|
||
Converged root to diff. -0.000008 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -198.591120043238192
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.4667 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4202 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1125 % / 3.4674 %
|
||
|
||
||T1||/||T2|| : 5.1898
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 17 | | 0.978067 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.171212 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9929
|
||
|
||
|
||
Printed all single excitations greater than 0.196388
|
||
|
||
|
||
Printed all double excitations greater than 0.037841
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8700 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 30.3846 %
|
||
|
||
Double Excitation Contribution (+/-): 1.2663 % / 68.3491 %
|
||
|
||
||T1||/||T2|| : 0.6607
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 8 | | -0.165555 |
|
||
| 5 6 | 1 1 | 17 | | 0.521236 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | 0.807155 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
|
||
Printed all single excitations greater than 0.110244
|
||
|
||
|
||
Printed all double excitations greater than 0.166872
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.053900
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.054970 1.495822
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.054970
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.054970 1.495817
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -199.045862190638246
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.4958 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5274 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1127 % / 3.3599 %
|
||
|
||
||T1||/||T2|| : 5.2723
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 17 | | 0.978612 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.168178 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9930
|
||
|
||
|
||
Printed all single excitations greater than 0.196497
|
||
|
||
|
||
Printed all double excitations greater than 0.037270
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2254
|
||
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= 1.145670
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0792004882 2.1551549134
|
||
2 0.5702579911 15.5175092950
|
||
3 1.0258917271 27.9159339453
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -199.021631962597411
|
||
@@ 3 2 -198.530574459658197
|
||
@@ 3 3 -198.074940723624280
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.1552 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 81.4008 %
|
||
|
||
Double Excitation Contribution : 18.5992 %
|
||
|
||
||T1||/||T2|| : 2.0920
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 18 | | 0.899776 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.410374 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
Printed all single excitations greater than 0.180445
|
||
|
||
Printed all double excitations greater than 0.086254
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5175 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.5785 %
|
||
|
||
Double Excitation Contribution : 84.4215 %
|
||
|
||
||T1||/||T2|| : 0.4296
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 9 | | 0.090122 |
|
||
| 5 7 | 1 1 | 18 | | -0.382168 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.892793 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
Printed all single excitations greater than 0.078939
|
||
|
||
Printed all double excitations greater than 0.183762
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.9159 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5743 %
|
||
|
||
Double Excitation Contribution : 99.4257 %
|
||
|
||
||T1||/||T2|| : 0.0760
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 8 | | 0.020817 |
|
||
| 1 3 | 2 1 | 9 | | 0.046453 |
|
||
| 5 7 | 1 1 | 18 | | -0.039793 |
|
||
| 5 7 | 3 1 | 20 | | -0.031201 |
|
||
| 5 7 | 5 1 | 22 | | 0.017308 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.790015 |
|
||
| 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.587715 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9874
|
||
|
||
Printed all single excitations greater than 0.015156
|
||
|
||
Printed all double excitations greater than 0.199425
|
||
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= 1.025892
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.079722 2.169356
|
||
2 0.574180 15.624233
|
||
3 1.028799 27.995035
|
||
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= 1.028799
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.079710 2.169026
|
||
2 0.574089 15.621752
|
||
3 1.028730 27.993168
|
||
|
||
Converged root to diff. 0.000069 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -198.072102419978364
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.1690 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 81.6000 %
|
||
|
||
Double Excitation Contribution : 18.4000 %
|
||
|
||
||T1||/||T2|| : 2.1059
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 18 | | 0.900880 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.407991 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
Printed all single excitations greater than 0.180665
|
||
|
||
Printed all double excitations greater than 0.085790
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6218 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.5121 %
|
||
|
||
Double Excitation Contribution : 84.4879 %
|
||
|
||
||T1||/||T2|| : 0.4285
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 9 | | 0.090514 |
|
||
| 5 7 | 1 1 | 18 | | -0.381139 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.892817 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
Printed all single excitations greater than 0.078771
|
||
|
||
Printed all double excitations greater than 0.183835
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.9932 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5798 %
|
||
|
||
Double Excitation Contribution : 99.4202 %
|
||
|
||
||T1||/||T2|| : 0.0764
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 8 | | 0.020875 |
|
||
| 1 3 | 2 1 | 9 | | 0.046738 |
|
||
| 5 7 | 1 1 | 18 | | -0.040045 |
|
||
| 5 7 | 3 1 | 20 | | -0.031284 |
|
||
| 5 7 | 5 1 | 22 | | 0.017350 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.789392 |
|
||
| 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.588371 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9873
|
||
|
||
Printed all single excitations greater than 0.015229
|
||
|
||
Printed all double excitations greater than 0.199419
|
||
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= 0.574089
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.081491 2.217485
|
||
2 0.586650 15.963547
|
||
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= 0.586650
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.081445 2.216219
|
||
2 0.586347 15.955310
|
||
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= 0.586347
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.081446 2.216248
|
||
2 0.586354 15.955516
|
||
|
||
Converged root to diff. -0.000008 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -198.514478008099388
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.2162 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 82.2266 %
|
||
|
||
Double Excitation Contribution : 17.7734 %
|
||
|
||
||T1||/||T2|| : 2.1509
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 18 | | 0.904342 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.400397 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
Printed all single excitations greater than 0.181358
|
||
|
||
Printed all double excitations greater than 0.084317
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9555 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.2753 %
|
||
|
||
Double Excitation Contribution : 84.7247 %
|
||
|
||
||T1||/||T2|| : 0.4246
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 9 | | 0.091778 |
|
||
| 5 7 | 1 1 | 18 | | -0.377501 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.893093 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9739
|
||
|
||
Printed all single excitations greater than 0.078167
|
||
|
||
Printed all double excitations greater than 0.184092
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.081446
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.083115 2.261671
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.083115
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.083110 2.261538
|
||
|
||
Converged root to diff. 0.000005 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -199.017722471619237
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.2615 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 82.7698 %
|
||
|
||
Double Excitation Contribution : 17.2302 %
|
||
|
||
||T1||/||T2|| : 2.1918
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 18 | | 0.907332 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.393696 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9891
|
||
|
||
Printed all single excitations greater than 0.181956
|
||
|
||
Printed all double excitations greater than 0.083019
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 4485
|
||
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= 1.106990
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0522263137 1.4211502877
|
||
2 0.4919283585 13.3860515656
|
||
3 0.9832385744 26.7552826187
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -199.048606137082515
|
||
@@ 3 2 -198.608904092321950
|
||
@@ 3 3 -198.117593876350497
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.4212 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2246 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1121 % / 3.6633 %
|
||
|
||
||T1||/||T2|| : 5.0485
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 18 | | 0.977074 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.176607 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9929
|
||
|
||
|
||
Printed all single excitations greater than 0.196188
|
||
|
||
|
||
Printed all double excitations greater than 0.038861
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3861 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 30.6722 %
|
||
|
||
Double Excitation Contribution (+/-): 1.2408 % / 68.0870 %
|
||
|
||
||T1||/||T2|| : 0.6651
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 9 | | -0.161385 |
|
||
| 5 7 | 1 1 | 18 | | 0.525898 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | 0.806904 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
|
||
Printed all single excitations greater than 0.110765
|
||
|
||
|
||
Printed all double excitations greater than 0.166527
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.7553 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.5978 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3959 % / 98.0063 %
|
||
|
||
||T1||/||T2|| : 0.1274
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 8 | | -0.032605 |
|
||
| 1 3 | 2 1 | 9 | | -0.065509 |
|
||
| 5 7 | 1 1 | 18 | | 0.062881 |
|
||
| 5 7 | 3 1 | 20 | | 0.065951 |
|
||
| 5 7 | 5 1 | 22 | | -0.038450 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | 0.882918 |
|
||
| 7 5 1 1 | 2 6 3 2 | 6 12 | (-) 1363 | -0.425072 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
|
||
Printed all single excitations greater than 0.025281
|
||
|
||
|
||
Printed all double excitations greater than 0.198396
|
||
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= 0.983239
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.052600 1.431329
|
||
2 0.496153 13.501011
|
||
3 0.986551 26.845410
|
||
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= 0.986551
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.052592 1.431103
|
||
2 0.496043 13.498020
|
||
3 0.986466 26.843098
|
||
|
||
Converged root to diff. 0.000085 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -198.114366722713697
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.4311 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2709 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1122 % / 3.6169 %
|
||
|
||
||T1||/||T2|| : 5.0810
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 18 | | 0.977310 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.175343 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9929
|
||
|
||
|
||
Printed all single excitations greater than 0.196236
|
||
|
||
|
||
Printed all double excitations greater than 0.038622
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4980 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 30.6230 %
|
||
|
||
Double Excitation Contribution (+/-): 1.2469 % / 68.1300 %
|
||
|
||
||T1||/||T2|| : 0.6644
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 9 | | -0.162344 |
|
||
| 5 7 | 1 1 | 18 | | 0.524992 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | 0.806844 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
|
||
Printed all single excitations greater than 0.110676
|
||
|
||
|
||
Printed all double excitations greater than 0.166586
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8431 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.6144 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3972 % / 97.9884 %
|
||
|
||
||T1||/||T2|| : 0.1281
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 8 | | -0.032645 |
|
||
| 1 3 | 2 1 | 9 | | -0.066330 |
|
||
| 5 7 | 1 1 | 18 | | 0.063274 |
|
||
| 5 7 | 3 1 | 20 | | 0.066083 |
|
||
| 5 7 | 5 1 | 22 | | -0.038507 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | 0.881126 |
|
||
| 7 5 1 1 | 2 6 3 2 | 6 12 | (-) 1363 | -0.428389 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
|
||
Printed all single excitations greater than 0.025412
|
||
|
||
|
||
Printed all double excitations greater than 0.198379
|
||
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= 0.496043
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.053932 1.467574
|
||
2 0.510054 13.879280
|
||
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= 0.510054
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.053900 1.466687
|
||
2 0.509704 13.869751
|
||
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= 0.509704
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.053900 1.466701
|
||
2 0.509712 13.869980
|
||
|
||
Converged root to diff. -0.000008 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -198.591120043238192
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.4667 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4202 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1125 % / 3.4674 %
|
||
|
||
||T1||/||T2|| : 5.1898
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 18 | | 0.978067 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.171212 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9929
|
||
|
||
|
||
Printed all single excitations greater than 0.196388
|
||
|
||
|
||
Printed all double excitations greater than 0.037841
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8700 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 30.3846 %
|
||
|
||
Double Excitation Contribution (+/-): 1.2663 % / 68.3491 %
|
||
|
||
||T1||/||T2|| : 0.6607
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 9 | | -0.165555 |
|
||
| 5 7 | 1 1 | 18 | | 0.521236 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | 0.807155 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
|
||
Printed all single excitations greater than 0.110244
|
||
|
||
|
||
Printed all double excitations greater than 0.166872
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.053900
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.054970 1.495822
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.054970
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.054970 1.495817
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -199.045862190638246
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.4958 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5274 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1127 % / 3.3599 %
|
||
|
||
||T1||/||T2|| : 5.2723
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 18 | | 0.978612 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.168178 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9930
|
||
|
||
|
||
Printed all single excitations greater than 0.196497
|
||
|
||
|
||
Printed all double excitations greater than 0.037270
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1994
|
||
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= 1.465849
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1443568030 3.9281484285
|
||
2 0.5200954581 14.1525173370
|
||
3 1.4580063487 39.6743709347
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.956475647821406
|
||
@@ 4 2 -198.580736992644972
|
||
@@ 4 3 -197.642826102085849
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9281 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0141 %
|
||
|
||
Double Excitation Contribution : 99.9859 %
|
||
|
||
||T1||/||T2|| : 0.0119
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | -0.004444 |
|
||
| 3 2 | 1 1 | 4 | | -0.004444 |
|
||
| 6 7 | 1 1 | 12 | | 0.006264 |
|
||
| 6 7 | 2 1 | 13 | | 0.003031 |
|
||
| 7 6 | 1 1 | 10 | | 0.006264 |
|
||
| 7 6 | 2 1 | 11 | | 0.003031 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.840397 |
|
||
| 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | -0.532361 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9949
|
||
|
||
Printed all single excitations greater than 0.002378
|
||
|
||
Printed all double excitations greater than 0.199986
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1525 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0264 %
|
||
|
||
Double Excitation Contribution : 99.9736 %
|
||
|
||
||T1||/||T2|| : 0.0162
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | 0.009017 |
|
||
| 2 3 | 2 1 | 7 | | 0.003635 |
|
||
| 3 2 | 1 1 | 4 | | 0.009017 |
|
||
| 3 2 | 2 1 | 5 | | 0.003635 |
|
||
| 6 7 | 1 1 | 12 | | 0.005647 |
|
||
| 7 6 | 1 1 | 10 | | 0.005647 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.527445 |
|
||
| 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.835343 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9881
|
||
|
||
Printed all single excitations greater than 0.003248
|
||
|
||
Printed all double excitations greater than 0.199974
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.6744 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.1107 %
|
||
|
||
Double Excitation Contribution : 8.8893 %
|
||
|
||
||T1||/||T2|| : 3.2015
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | 0.648713 |
|
||
| 3 2 | 1 1 | 4 | | -0.648713 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 6 1 | 1 1 1 3 | 17 5 | 109 | -0.094931 |
|
||
| 3 5 1 6 | 1 2 3 1 | 5 18 | 396 | 0.094931 |
|
||
| 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | 0.161395 |
|
||
| 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | -0.161395 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9549
|
||
|
||
Printed all single excitations greater than 0.190904
|
||
|
||
Printed all double excitations greater than 0.059630
|
||
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= 1.458006
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.144616 3.935207
|
||
2 0.520889 14.174100
|
||
3 1.458029 39.674984
|
||
|
||
Converged root to diff. -0.000023 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -197.642803575149372
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9352 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0142 %
|
||
|
||
Double Excitation Contribution : 99.9858 %
|
||
|
||
||T1||/||T2|| : 0.0119
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | -0.004446 |
|
||
| 3 2 | 1 1 | 4 | | -0.004446 |
|
||
| 6 7 | 1 1 | 12 | | 0.006268 |
|
||
| 6 7 | 2 1 | 13 | | 0.003030 |
|
||
| 7 6 | 1 1 | 10 | | 0.006268 |
|
||
| 7 6 | 2 1 | 11 | | 0.003030 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.840217 |
|
||
| 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | -0.532642 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9949
|
||
|
||
Printed all single excitations greater than 0.002380
|
||
|
||
Printed all double excitations greater than 0.199986
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1741 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0265 %
|
||
|
||
Double Excitation Contribution : 99.9735 %
|
||
|
||
||T1||/||T2|| : 0.0163
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | 0.009040 |
|
||
| 2 3 | 2 1 | 7 | | 0.003635 |
|
||
| 3 2 | 1 1 | 4 | | 0.009040 |
|
||
| 3 2 | 2 1 | 5 | | 0.003635 |
|
||
| 6 7 | 1 1 | 12 | | 0.005666 |
|
||
| 7 6 | 1 1 | 10 | | 0.005666 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.527693 |
|
||
| 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.835132 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9880
|
||
|
||
Printed all single excitations greater than 0.003256
|
||
|
||
Printed all double excitations greater than 0.199973
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.6750 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.1256 %
|
||
|
||
Double Excitation Contribution : 8.8744 %
|
||
|
||
||T1||/||T2|| : 3.2044
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | 0.648748 |
|
||
| 3 2 | 1 1 | 4 | | -0.648748 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 6 1 | 1 1 1 3 | 17 5 | 109 | -0.094889 |
|
||
| 3 5 1 6 | 1 2 3 1 | 5 18 | 396 | 0.094889 |
|
||
| 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | 0.161212 |
|
||
| 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | -0.161212 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9548
|
||
|
||
Printed all single excitations greater than 0.190919
|
||
|
||
Printed all double excitations greater than 0.059580
|
||
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= 0.520889
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.168937 4.597022
|
||
2 0.587978 15.999706
|
||
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= 0.587978
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.167532 4.558766
|
||
2 0.584467 15.904161
|
||
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= 0.584467
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.167606 4.560796
|
||
2 0.584654 15.909257
|
||
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= 0.584654
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.167602 4.560688
|
||
2 0.584644 15.908984
|
||
|
||
Converged root to diff. 0.000010 for root 2 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -198.516188035148787
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5607 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0153 %
|
||
|
||
Double Excitation Contribution : 99.9847 %
|
||
|
||
||T1||/||T2|| : 0.0124
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | -0.004730 |
|
||
| 3 2 | 1 1 | 4 | | -0.004730 |
|
||
| 6 7 | 1 1 | 12 | | 0.006524 |
|
||
| 6 7 | 2 1 | 13 | | 0.002981 |
|
||
| 7 6 | 1 1 | 10 | | 0.006524 |
|
||
| 7 6 | 2 1 | 11 | | 0.002981 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.827703 |
|
||
| 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | -0.551764 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9948
|
||
|
||
Printed all single excitations greater than 0.002475
|
||
|
||
Printed all double excitations greater than 0.199985
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9090 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0379 %
|
||
|
||
Double Excitation Contribution : 99.9621 %
|
||
|
||
||T1||/||T2|| : 0.0195
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | 0.010863 |
|
||
| 3 2 | 1 1 | 4 | | 0.010863 |
|
||
| 6 7 | 1 1 | 12 | | 0.007189 |
|
||
| 7 6 | 1 1 | 10 | | 0.007189 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.543869 |
|
||
| 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.819948 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
Printed all single excitations greater than 0.003893
|
||
|
||
Printed all double excitations greater than 0.199962
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.167602
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.175739 4.782103
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.175739
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.175592 4.778112
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.175592
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.175595 4.778184
|
||
|
||
Converged root to diff. -0.000003 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -198.925237403435062
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7782 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0157 %
|
||
|
||
Double Excitation Contribution : 99.9843 %
|
||
|
||
||T1||/||T2|| : 0.0125
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | -0.004814 |
|
||
| 3 2 | 1 1 | 4 | | -0.004814 |
|
||
| 6 7 | 1 1 | 12 | | 0.006606 |
|
||
| 6 7 | 2 1 | 13 | | 0.002968 |
|
||
| 7 6 | 1 1 | 10 | | 0.006606 |
|
||
| 7 6 | 2 1 | 11 | | 0.002968 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.824506 |
|
||
| 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | -0.556496 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9948
|
||
|
||
Printed all single excitations greater than 0.002505
|
||
|
||
Printed all double excitations greater than 0.199984
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3975
|
||
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= 1.413073
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1358686351 3.6971736326
|
||
2 0.4351927891 11.8421981894
|
||
3 1.4038763396 38.2014184611
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.964963815642903
|
||
@@ 4 2 -198.665639661680245
|
||
@@ 4 3 -197.696956111138064
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6972 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0550 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0366 % / 99.9083 %
|
||
|
||
||T1||/||T2|| : 0.0235
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | 0.007711 |
|
||
| 3 2 | 1 1 | 4 | | -0.007711 |
|
||
| 6 7 | 1 1 | 12 | | -0.012945 |
|
||
| 6 7 | 2 1 | 13 | | -0.006387 |
|
||
| 7 6 | 1 1 | 10 | | 0.012945 |
|
||
| 7 6 | 2 1 | 11 | | 0.006387 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.879852 |
|
||
| 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | -0.462894 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9945
|
||
|
||
|
||
Printed all single excitations greater than 0.004692
|
||
|
||
|
||
Printed all double excitations greater than 0.199945
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8422 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0922 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0611 % / 99.8467 %
|
||
|
||
||T1||/||T2|| : 0.0304
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | -0.017551 |
|
||
| 2 3 | 2 1 | 7 | | -0.007310 |
|
||
| 3 2 | 1 1 | 4 | | 0.017551 |
|
||
| 3 2 | 2 1 | 5 | | 0.007310 |
|
||
| 6 7 | 1 1 | 12 | | -0.009119 |
|
||
| 7 6 | 1 1 | 10 | | 0.009119 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.457448 |
|
||
| 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | 0.875546 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9883
|
||
|
||
|
||
Printed all single excitations greater than 0.006073
|
||
|
||
|
||
Printed all double excitations greater than 0.199908
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.2014 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0301 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2425 % / 2.7274 %
|
||
|
||
||T1||/||T2|| : 5.7158
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | 0.634107 |
|
||
| 3 2 | 1 1 | 4 | | 0.634107 |
|
||
| 6 7 | 1 1 | 12 | | 0.287963 |
|
||
| 7 6 | 1 1 | 10 | | 0.287963 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 6 1 | 1 1 1 3 | 17 5 | (-) 109 | -0.080818 |
|
||
| 3 5 1 6 | 1 2 3 1 | 5 18 | (-) 396 | 0.080818 |
|
||
| 8 6 2 1 | 1 1 1 3 | 7 5 | (-) 1083 | -0.040188 |
|
||
| 7 5 1 2 | 1 2 3 1 | 5 8 | (-) 1150 | 0.040188 |
|
||
| 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | -0.062005 |
|
||
| 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | -0.062005 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9970
|
||
|
||
|
||
Printed all single excitations greater than 0.197008
|
||
|
||
|
||
Printed all double excitations greater than 0.034467
|
||
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= 1.403876
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.136203 3.706267
|
||
2 0.436097 11.866790
|
||
3 1.403894 38.201901
|
||
|
||
Converged root to diff. -0.000018 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -197.696938388513445
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7063 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0551 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0366 % / 99.9083 %
|
||
|
||
||T1||/||T2|| : 0.0235
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | 0.007721 |
|
||
| 3 2 | 1 1 | 4 | | -0.007721 |
|
||
| 6 7 | 1 1 | 12 | | -0.012955 |
|
||
| 6 7 | 2 1 | 13 | | -0.006385 |
|
||
| 7 6 | 1 1 | 10 | | 0.012955 |
|
||
| 7 6 | 2 1 | 11 | | 0.006385 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.879522 |
|
||
| 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | -0.463517 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9945
|
||
|
||
|
||
Printed all single excitations greater than 0.004695
|
||
|
||
|
||
Printed all double excitations greater than 0.199945
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8668 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0927 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0611 % / 99.8462 %
|
||
|
||
||T1||/||T2|| : 0.0305
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | -0.017594 |
|
||
| 2 3 | 2 1 | 7 | | -0.007312 |
|
||
| 3 2 | 1 1 | 4 | | 0.017594 |
|
||
| 3 2 | 2 1 | 5 | | 0.007312 |
|
||
| 6 7 | 1 1 | 12 | | -0.009162 |
|
||
| 7 6 | 1 1 | 10 | | 0.009162 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.458034 |
|
||
| 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | 0.875179 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
|
||
Printed all single excitations greater than 0.006088
|
||
|
||
|
||
Printed all double excitations greater than 0.199907
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.2019 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0318 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2422 % / 2.7260 %
|
||
|
||
||T1||/||T2|| : 5.7175
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | 0.634136 |
|
||
| 3 2 | 1 1 | 4 | | 0.634136 |
|
||
| 6 7 | 1 1 | 12 | | 0.287915 |
|
||
| 7 6 | 1 1 | 10 | | 0.287915 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 6 1 | 1 1 1 3 | 17 5 | (-) 109 | -0.080807 |
|
||
| 3 5 1 6 | 1 2 3 1 | 5 18 | (-) 396 | 0.080807 |
|
||
| 8 6 2 1 | 1 1 1 3 | 7 5 | (-) 1083 | -0.040185 |
|
||
| 7 5 1 2 | 1 2 3 1 | 5 8 | (-) 1150 | 0.040185 |
|
||
| 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | -0.061974 |
|
||
| 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | -0.061974 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9970
|
||
|
||
|
||
Printed all single excitations greater than 0.197009
|
||
|
||
|
||
Printed all double excitations greater than 0.034457
|
||
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= 0.436097
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.162818 4.430506
|
||
2 0.503611 13.703962
|
||
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= 0.503611
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.161359 4.390795
|
||
2 0.500165 13.610192
|
||
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= 0.500165
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.161434 4.392849
|
||
2 0.500344 13.615062
|
||
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= 0.500344
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.161430 4.392743
|
||
2 0.500335 13.614808
|
||
|
||
Converged root to diff. 0.000009 for root 2 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -198.600497459642156
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3927 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0599 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0354 % / 99.9047 %
|
||
|
||
||T1||/||T2|| : 0.0245
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | 0.008344 |
|
||
| 3 2 | 1 1 | 4 | | -0.008344 |
|
||
| 6 7 | 1 1 | 12 | | -0.013497 |
|
||
| 6 7 | 2 1 | 13 | | -0.006231 |
|
||
| 7 6 | 1 1 | 10 | | 0.013497 |
|
||
| 7 6 | 2 1 | 11 | | 0.006231 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.859315 |
|
||
| 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | -0.499791 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9944
|
||
|
||
|
||
Printed all single excitations greater than 0.004894
|
||
|
||
|
||
Printed all double excitations greater than 0.199940
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6148 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1331 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0620 % / 99.8049 %
|
||
|
||
||T1||/||T2|| : 0.0365
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | -0.020959 |
|
||
| 2 3 | 2 1 | 7 | | -0.007423 |
|
||
| 3 2 | 1 1 | 4 | | 0.020959 |
|
||
| 3 2 | 2 1 | 5 | | 0.007423 |
|
||
| 6 7 | 1 1 | 12 | | -0.012322 |
|
||
| 7 6 | 1 1 | 10 | | 0.012322 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.491319 |
|
||
| 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | 0.852144 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9843
|
||
|
||
|
||
Printed all single excitations greater than 0.007297
|
||
|
||
|
||
Printed all double excitations greater than 0.199867
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.161430
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.168338 4.580708
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.168338
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.168207 4.577156
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.168207
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.168210 4.577224
|
||
|
||
Converged root to diff. -0.000002 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -198.932622575872557
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5772 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0611 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0351 % / 99.9038 %
|
||
|
||
||T1||/||T2|| : 0.0247
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | 0.008494 |
|
||
| 3 2 | 1 1 | 4 | | -0.008494 |
|
||
| 6 7 | 1 1 | 12 | | -0.013633 |
|
||
| 6 7 | 2 1 | 13 | | -0.006200 |
|
||
| 7 6 | 1 1 | 10 | | 0.013633 |
|
||
| 7 6 | 2 1 | 11 | | 0.006200 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.855208 |
|
||
| 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | -0.506749 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9944
|
||
|
||
|
||
Printed all single excitations greater than 0.004943
|
||
|
||
|
||
Printed all double excitations greater than 0.199939
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2523
|
||
Converging for 3 roots.
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.800483
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4794058637 13.0452971500
|
||
2 0.5546620437 15.0931219773
|
||
3 0.6281893873 17.0939027736
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.621426587062331
|
||
@@ 5 2 -198.546170407092234
|
||
@@ 5 3 -198.472643063503313
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0453 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.1632 %
|
||
|
||
Double Excitation Contribution : 11.8368 %
|
||
|
||
||T1||/||T2|| : 2.7291
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 13 | | 0.918225 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.114514 |
|
||
| 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | 0.085010 |
|
||
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.202014 |
|
||
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.202014 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9722
|
||
|
||
Printed all single excitations greater than 0.187790
|
||
|
||
Printed all double excitations greater than 0.068809
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0931 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0352 %
|
||
|
||
Double Excitation Contribution : 99.9648 %
|
||
|
||
||T1||/||T2|| : 0.0188
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 33 | | 0.009820 |
|
||
| 3 7 | 1 1 | 35 | | -0.009820 |
|
||
| 6 2 | 1 1 | 19 | | 0.007733 |
|
||
| 7 3 | 1 1 | 21 | | -0.007733 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.695990 |
|
||
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | -0.695990 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
Printed all single excitations greater than 0.003753
|
||
|
||
Printed all double excitations greater than 0.199965
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0939 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.8064 %
|
||
|
||
Double Excitation Contribution : 91.1936 %
|
||
|
||
||T1||/||T2|| : 0.3108
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | -0.136022 |
|
||
| 5 1 | 1 3 | 13 | | -0.260235 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.650276 |
|
||
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.650276 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9654
|
||
|
||
Printed all single excitations greater than 0.059351
|
||
|
||
Printed all double excitations greater than 0.190991
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.628189
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.482497 13.129400
|
||
2 0.564899 15.371673
|
||
3 0.636841 17.329332
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.636841
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.482353 13.125484
|
||
2 0.564411 15.358399
|
||
3 0.636428 17.318098
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.636428
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.482359 13.125663
|
||
2 0.564434 15.359038
|
||
3 0.636448 17.318638
|
||
|
||
Converged root to diff. -0.000020 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -198.464384188656084
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1257 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.6416 %
|
||
|
||
Double Excitation Contribution : 11.3584 %
|
||
|
||
||T1||/||T2|| : 2.7936
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 13 | | 0.920332 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.116127 |
|
||
| 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | 0.086404 |
|
||
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.195138 |
|
||
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.195138 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9717
|
||
|
||
Printed all single excitations greater than 0.188299
|
||
|
||
Printed all double excitations greater than 0.067405
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3590 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0371 %
|
||
|
||
Double Excitation Contribution : 99.9629 %
|
||
|
||
||T1||/||T2|| : 0.0193
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 33 | | 0.010133 |
|
||
| 3 7 | 1 1 | 35 | | -0.010133 |
|
||
| 6 2 | 1 1 | 19 | | 0.007935 |
|
||
| 7 3 | 1 1 | 21 | | -0.007935 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.695546 |
|
||
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | -0.695546 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9838
|
||
|
||
Printed all single excitations greater than 0.003854
|
||
|
||
Printed all double excitations greater than 0.199963
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3186 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.2353 %
|
||
|
||
Double Excitation Contribution : 91.7647 %
|
||
|
||
||T1||/||T2|| : 0.2996
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | -0.138237 |
|
||
| 5 1 | 1 3 | 13 | | -0.248118 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.652126 |
|
||
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.652126 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9650
|
||
|
||
Printed all single excitations greater than 0.057394
|
||
|
||
Printed all double excitations greater than 0.191588
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.564434
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.483538 13.157747
|
||
2 0.568414 15.467334
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.568414
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.483475 13.156019
|
||
2 0.568199 15.461470
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.568199
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.483478 13.156107
|
||
2 0.568210 15.461790
|
||
|
||
Converged root to diff. -0.000012 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -198.532622094795130
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1561 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.8215 %
|
||
|
||
Double Excitation Contribution : 11.1785 %
|
||
|
||
||T1||/||T2|| : 2.8188
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 13 | | 0.921119 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.116732 |
|
||
| 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | 0.086919 |
|
||
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.192487 |
|
||
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.192487 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9715
|
||
|
||
Printed all single excitations greater than 0.188490
|
||
|
||
Printed all double excitations greater than 0.066868
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4618 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0379 %
|
||
|
||
Double Excitation Contribution : 99.9621 %
|
||
|
||
||T1||/||T2|| : 0.0195
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 33 | | 0.010257 |
|
||
| 3 7 | 1 1 | 35 | | -0.010257 |
|
||
| 6 2 | 1 1 | 19 | | 0.008010 |
|
||
| 7 3 | 1 1 | 21 | | -0.008010 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.695373 |
|
||
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | -0.695373 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
Printed all single excitations greater than 0.003893
|
||
|
||
Printed all double excitations greater than 0.199962
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.483478
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.484792 13.191850
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.484792
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.484773 13.191341
|
||
|
||
Converged root to diff. 0.000019 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -198.616059559199556
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1913 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.0089 %
|
||
|
||
Double Excitation Contribution : 10.9911 %
|
||
|
||
||T1||/||T2|| : 2.8457
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 13 | | 0.921915 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.117388 |
|
||
| 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | 0.087522 |
|
||
| 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.189657 |
|
||
| 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.189657 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9712
|
||
|
||
Printed all single excitations greater than 0.188689
|
||
|
||
Printed all double excitations greater than 0.066306
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5010
|
||
Converging for 3 roots.
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.965020
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1150380238 3.1303438635
|
||
2 0.1768792990 4.8131305635
|
||
3 0.9563524601 26.0236742314
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.985794427004691
|
||
@@ 5 2 -198.923953151788169
|
||
@@ 5 3 -198.144479990691167
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.1303 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5310 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0862 % / 0.3828 %
|
||
|
||
||T1||/||T2|| : 14.5681
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 13 | | 0.993336 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 2 2 | 7 7 | (-) 223 | 0.014564 |
|
||
| 3 1 7 1 | 2 2 1 3 | 36 12 | (-) 432 | 0.014172 |
|
||
| 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | -0.019422 |
|
||
| 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.019422 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9939
|
||
|
||
|
||
Printed all single excitations greater than 0.199530
|
||
|
||
|
||
Printed all double excitations greater than 0.013696
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8131 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.1431 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0354 % / 98.8215 %
|
||
|
||
||T1||/||T2|| : 0.1075
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 13 | | -0.103226 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | -0.699551 |
|
||
| 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.699551 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9947
|
||
|
||
|
||
Printed all single excitations greater than 0.021383
|
||
|
||
|
||
Printed all double excitations greater than 0.198854
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0237 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7905 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0984 % / 6.1111 %
|
||
|
||
||T1||/||T2|| : 3.8864
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | -0.960874 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | -0.228236 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
|
||
Printed all single excitations greater than 0.193691
|
||
|
||
|
||
Printed all double excitations greater than 0.049838
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.956352
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.115048 3.130627
|
||
2 0.177078 4.818543
|
||
3 0.956382 26.024482
|
||
|
||
Converged root to diff. -0.000030 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -198.144450303834589
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.1306 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5315 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0862 % / 0.3823 %
|
||
|
||
||T1||/||T2|| : 14.5755
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 13 | | 0.993339 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 2 2 | 7 7 | (-) 223 | 0.014564 |
|
||
| 3 1 7 1 | 2 2 1 3 | 36 12 | (-) 432 | 0.014172 |
|
||
| 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | -0.019361 |
|
||
| 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.019361 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9939
|
||
|
||
|
||
Printed all single excitations greater than 0.199531
|
||
|
||
|
||
Printed all double excitations greater than 0.013689
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8185 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.1369 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0354 % / 98.8278 %
|
||
|
||
||T1||/||T2|| : 0.1072
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 13 | | -0.102924 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | -0.699573 |
|
||
| 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.699573 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9947
|
||
|
||
|
||
Printed all single excitations greater than 0.021325
|
||
|
||
|
||
Printed all double excitations greater than 0.198860
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0245 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7928 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0984 % / 6.1088 %
|
||
|
||
||T1||/||T2|| : 3.8872
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | -0.960886 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | -0.228191 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
|
||
Printed all single excitations greater than 0.193693
|
||
|
||
|
||
Printed all double excitations greater than 0.049828
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.177078
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.115884 3.153355
|
||
2 0.192403 5.235542
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.192403
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.115871 3.153013
|
||
2 0.192143 5.228479
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.192143
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.115871 3.153018
|
||
2 0.192147 5.228599
|
||
|
||
Converged root to diff. -0.000004 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -198.908684964298516
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.1530 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5595 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0859 % / 0.3546 %
|
||
|
||
||T1||/||T2|| : 15.0331
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 13 | | 0.993462 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 2 2 | 7 7 | (-) 223 | 0.014521 |
|
||
| 3 1 7 1 | 2 2 1 3 | 36 12 | (-) 432 | 0.014093 |
|
||
| 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | -0.015589 |
|
||
| 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.015589 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9939
|
||
|
||
|
||
Printed all single excitations greater than 0.199559
|
||
|
||
|
||
Printed all double excitations greater than 0.013275
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.2286 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7911 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0345 % / 99.1744 %
|
||
|
||
||T1||/||T2|| : 0.0893
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 13 | | -0.084311 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | -0.700806 |
|
||
| 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.700806 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9947
|
||
|
||
|
||
Printed all single excitations greater than 0.017788
|
||
|
||
|
||
Printed all double excitations greater than 0.199207
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.115871
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.115939 3.154851
|
||
|
||
Converged root to diff. -0.000067 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -198.984893818908631
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.1549 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5597 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0859 % / 0.3544 %
|
||
|
||
||T1||/||T2|| : 15.0379
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 13 | | 0.993463 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 2 2 | 7 7 | (-) 223 | 0.014519 |
|
||
| 3 1 7 1 | 2 2 1 3 | 36 12 | (-) 432 | 0.014088 |
|
||
| 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | -0.015569 |
|
||
| 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.015569 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9939
|
||
|
||
|
||
Printed all single excitations greater than 0.199559
|
||
|
||
|
||
Printed all double excitations greater than 0.013270
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2254
|
||
Converging for 3 roots.
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.130551
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1179625183 3.2099234074
|
||
2 0.5269577526 14.3392498674
|
||
3 1.0153333887 27.6286269418
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.982869932489706
|
||
@@ 6 2 -198.573874698210602
|
||
@@ 6 3 -198.085499062047006
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.2099 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 69.0334 %
|
||
|
||
Double Excitation Contribution : 30.9666 %
|
||
|
||
||T1||/||T2|| : 1.4931
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 7 | | 0.828707 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.540256 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9893
|
||
|
||
Printed all single excitations greater than 0.166173
|
||
|
||
Printed all double excitations greater than 0.111295
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3392 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 27.3611 %
|
||
|
||
Double Excitation Contribution : 72.6389 %
|
||
|
||
||T1||/||T2|| : 0.6137
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 7 | | -0.512722 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.827101 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9731
|
||
|
||
Printed all single excitations greater than 0.104616
|
||
|
||
Printed all double excitations greater than 0.170457
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.6286 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5804 %
|
||
|
||
Double Excitation Contribution : 99.4196 %
|
||
|
||
||T1||/||T2|| : 0.0764
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 18 | | 0.025237 |
|
||
| 1 6 | 2 1 | 19 | | 0.052172 |
|
||
| 1 6 | 3 1 | 20 | | -0.016523 |
|
||
| 5 2 | 1 1 | 7 | | -0.034636 |
|
||
| 5 2 | 3 1 | 9 | | -0.025439 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.685464 |
|
||
| 6 1 1 1 | 2 1 3 3 | 6 11 | 1064 | 0.712975 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9918
|
||
|
||
Printed all single excitations greater than 0.015237
|
||
|
||
Printed all double excitations greater than 0.199419
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.015333
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.118785 3.232297
|
||
2 0.530473 14.434903
|
||
3 1.018001 27.701207
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.018001
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.118766 3.231790
|
||
2 0.530393 14.432723
|
||
3 1.017941 27.699570
|
||
|
||
Converged root to diff. 0.000060 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -198.082891944414996
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.2318 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 69.4232 %
|
||
|
||
Double Excitation Contribution : 30.5768 %
|
||
|
||
||T1||/||T2|| : 1.5068
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 7 | | 0.831053 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.536668 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9893
|
||
|
||
Printed all single excitations greater than 0.166641
|
||
|
||
Printed all double excitations greater than 0.110593
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4327 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 27.1712 %
|
||
|
||
Double Excitation Contribution : 72.8288 %
|
||
|
||
||T1||/||T2|| : 0.6108
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 7 | | -0.510752 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.827945 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9728
|
||
|
||
Printed all single excitations greater than 0.104252
|
||
|
||
Printed all double excitations greater than 0.170680
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.6996 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5862 %
|
||
|
||
Double Excitation Contribution : 99.4138 %
|
||
|
||
||T1||/||T2|| : 0.0768
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 18 | | 0.025367 |
|
||
| 1 6 | 2 1 | 19 | | 0.052442 |
|
||
| 1 6 | 3 1 | 20 | | -0.016573 |
|
||
| 5 2 | 1 1 | 7 | | -0.034915 |
|
||
| 5 2 | 3 1 | 9 | | -0.025497 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.685708 |
|
||
| 6 1 1 1 | 2 1 3 3 | 6 11 | 1064 | 0.712660 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9918
|
||
|
||
Printed all single excitations greater than 0.015313
|
||
|
||
Printed all double excitations greater than 0.199413
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.530393
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.121812 3.314664
|
||
2 0.542869 14.772225
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.542869
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.121740 3.312711
|
||
2 0.542592 14.764692
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.542592
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.121741 3.312753
|
||
2 0.542599 14.764865
|
||
|
||
Converged root to diff. -0.000006 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -198.558233642761991
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3128 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 70.7665 %
|
||
|
||
Double Excitation Contribution : 29.2335 %
|
||
|
||
||T1||/||T2|| : 1.5559
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 7 | | 0.839085 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.524106 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9893
|
||
|
||
Printed all single excitations greater than 0.168246
|
||
|
||
Printed all double excitations greater than 0.108136
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7649 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 26.4747 %
|
||
|
||
Double Excitation Contribution : 73.5253 %
|
||
|
||
||T1||/||T2|| : 0.6001
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 7 | | -0.503491 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.831143 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9718
|
||
|
||
Printed all single excitations greater than 0.102907
|
||
|
||
Printed all double excitations greater than 0.171494
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.121741
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.123929 3.372272
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.123929
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.123918 3.371989
|
||
|
||
Converged root to diff. 0.000010 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -198.976914126835567
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3720 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 71.6691 %
|
||
|
||
Double Excitation Contribution : 28.3309 %
|
||
|
||
||T1||/||T2|| : 1.5905
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 7 | | 0.844437 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.515496 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9893
|
||
|
||
Printed all single excitations greater than 0.169315
|
||
|
||
Printed all double excitations greater than 0.106454
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 4485
|
||
Converging for 3 roots.
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.149773
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1117326841 3.0404009947
|
||
2 0.4314073911 11.7391922698
|
||
3 1.0310550759 28.0564358122
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.989099766715981
|
||
@@ 6 2 -198.669425059690866
|
||
@@ 6 3 -198.069777374865453
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.0404 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4367 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0862 % / 7.4770 %
|
||
|
||
||T1||/||T2|| : 3.4960
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 7 | | 0.958101 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.264332 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9939
|
||
|
||
|
||
Printed all single excitations greater than 0.192288
|
||
|
||
|
||
Printed all double excitations greater than 0.055003
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7392 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 50.8077 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8643 % / 48.3281 %
|
||
|
||
||T1||/||T2|| : 1.0163
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 19 | | 0.156470 |
|
||
| 5 2 | 1 1 | 7 | | -0.691994 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.676386 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
|
||
Printed all single excitations greater than 0.142559
|
||
|
||
|
||
Printed all double excitations greater than 0.140274
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.0564 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.9973 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4462 % / 97.5565 %
|
||
|
||
||T1||/||T2|| : 0.1428
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 18 | | 0.055265 |
|
||
| 1 6 | 2 1 | 19 | | 0.101881 |
|
||
| 1 6 | 3 1 | 20 | | -0.030859 |
|
||
| 5 2 | 1 1 | 7 | | -0.034589 |
|
||
| 5 2 | 3 1 | 9 | | -0.052381 |
|
||
| 5 2 | 5 1 | 11 | | 0.032283 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 5 1 2 3 | 11 5 | (-) 155 | -0.652292 |
|
||
| 6 1 1 1 | 2 1 3 3 | 6 11 | (-) 1064 | -0.730785 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9894
|
||
|
||
|
||
Printed all single excitations greater than 0.028265
|
||
|
||
|
||
Printed all double excitations greater than 0.197993
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.031055
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.112366 3.057641
|
||
2 0.435470 11.849732
|
||
3 1.033863 28.132854
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.033863
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.112357 3.057381
|
||
2 0.435380 11.847286
|
||
3 1.033801 28.131145
|
||
|
||
Converged root to diff. 0.000063 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -198.067031852165172
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.0574 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5938 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0863 % / 7.3199 %
|
||
|
||
||T1||/||T2|| : 3.5358
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 7 | | 0.958919 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.261378 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9939
|
||
|
||
|
||
Printed all single excitations greater than 0.192451
|
||
|
||
|
||
Printed all double excitations greater than 0.054429
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8473 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 50.5321 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8708 % / 48.5971 %
|
||
|
||
||T1||/||T2|| : 1.0107
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 19 | | 0.157601 |
|
||
| 5 2 | 1 1 | 7 | | -0.689668 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.678064 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
|
||
Printed all single excitations greater than 0.142172
|
||
|
||
|
||
Printed all double excitations greater than 0.140667
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.1311 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.0188 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4471 % / 97.5341 %
|
||
|
||
||T1||/||T2|| : 0.1435
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 18 | | 0.055513 |
|
||
| 1 6 | 2 1 | 19 | | 0.102621 |
|
||
| 1 6 | 3 1 | 20 | | -0.030987 |
|
||
| 5 2 | 1 1 | 7 | | -0.034949 |
|
||
| 5 2 | 3 1 | 9 | | -0.052462 |
|
||
| 5 2 | 5 1 | 11 | | 0.032334 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 5 1 2 3 | 11 5 | (-) 155 | -0.653170 |
|
||
| 6 1 1 1 | 2 1 3 3 | 6 11 | (-) 1064 | -0.729804 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9894
|
||
|
||
|
||
Printed all single excitations greater than 0.028417
|
||
|
||
|
||
Printed all double excitations greater than 0.197971
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.435380
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.115099 3.131995
|
||
2 0.451979 12.298965
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.451979
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.115033 3.130198
|
||
2 0.451588 12.288338
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.451588
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.115034 3.130227
|
||
2 0.451597 12.288582
|
||
|
||
Converged root to diff. -0.000009 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -198.649235370597438
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.1302 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.1869 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0870 % / 6.7261 %
|
||
|
||
||T1||/||T2|| : 3.6983
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 7 | | 0.961996 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.249896 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9939
|
||
|
||
|
||
Printed all single excitations greater than 0.193067
|
||
|
||
|
||
Printed all double excitations greater than 0.052204
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2886 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 49.3460 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8958 % / 49.7582 %
|
||
|
||
||T1||/||T2|| : 0.9870
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 19 | | 0.162134 |
|
||
| 5 2 | 1 1 | 7 | | -0.679651 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.685373 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
|
||
Printed all single excitations greater than 0.140493
|
||
|
||
|
||
Printed all double excitations greater than 0.142343
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.115034
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.116322 3.165278
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.116322
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.116322 3.165286
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -198.984510344970460
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.1653 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.4330 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0873 % / 6.4797 %
|
||
|
||
||T1||/||T2|| : 3.7720
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 7 | | 0.963269 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.244974 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9939
|
||
|
||
|
||
Printed all single excitations greater than 0.193321
|
||
|
||
|
||
Printed all double excitations greater than 0.051252
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2254
|
||
Converging for 3 roots.
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.130551
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1179625183 3.2099234074
|
||
2 0.5269577526 14.3392498674
|
||
3 1.0153333887 27.6286269418
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.982869932489706
|
||
@@ 7 2 -198.573874698210602
|
||
@@ 7 3 -198.085499062047006
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.2099 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 69.0334 %
|
||
|
||
Double Excitation Contribution : 30.9666 %
|
||
|
||
||T1||/||T2|| : 1.4931
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 8 | | 0.828707 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.540256 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9893
|
||
|
||
Printed all single excitations greater than 0.166173
|
||
|
||
Printed all double excitations greater than 0.111295
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3392 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 27.3611 %
|
||
|
||
Double Excitation Contribution : 72.6389 %
|
||
|
||
||T1||/||T2|| : 0.6137
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 8 | | -0.512722 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.827101 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9731
|
||
|
||
Printed all single excitations greater than 0.104616
|
||
|
||
Printed all double excitations greater than 0.170457
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.6286 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5804 %
|
||
|
||
Double Excitation Contribution : 99.4196 %
|
||
|
||
||T1||/||T2|| : 0.0764
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 19 | | 0.025237 |
|
||
| 1 7 | 2 1 | 20 | | 0.052172 |
|
||
| 1 7 | 3 1 | 21 | | -0.016523 |
|
||
| 5 3 | 1 1 | 8 | | -0.034636 |
|
||
| 5 3 | 3 1 | 10 | | -0.025439 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.685464 |
|
||
| 4 1 6 1 | 1 2 1 3 | 18 12 | 1398 | 0.712975 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9918
|
||
|
||
Printed all single excitations greater than 0.015237
|
||
|
||
Printed all double excitations greater than 0.199419
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.015333
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.118785 3.232297
|
||
2 0.530473 14.434903
|
||
3 1.018001 27.701207
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.018001
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.118766 3.231790
|
||
2 0.530393 14.432723
|
||
3 1.017941 27.699570
|
||
|
||
Converged root to diff. 0.000060 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -198.082891944414996
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.2318 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 69.4232 %
|
||
|
||
Double Excitation Contribution : 30.5768 %
|
||
|
||
||T1||/||T2|| : 1.5068
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 8 | | 0.831053 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.536668 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9893
|
||
|
||
Printed all single excitations greater than 0.166641
|
||
|
||
Printed all double excitations greater than 0.110593
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4327 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 27.1712 %
|
||
|
||
Double Excitation Contribution : 72.8288 %
|
||
|
||
||T1||/||T2|| : 0.6108
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 8 | | -0.510752 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.827945 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9728
|
||
|
||
Printed all single excitations greater than 0.104252
|
||
|
||
Printed all double excitations greater than 0.170680
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.6996 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5862 %
|
||
|
||
Double Excitation Contribution : 99.4138 %
|
||
|
||
||T1||/||T2|| : 0.0768
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 19 | | 0.025367 |
|
||
| 1 7 | 2 1 | 20 | | 0.052442 |
|
||
| 1 7 | 3 1 | 21 | | -0.016573 |
|
||
| 5 3 | 1 1 | 8 | | -0.034915 |
|
||
| 5 3 | 3 1 | 10 | | -0.025497 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.685708 |
|
||
| 4 1 6 1 | 1 2 1 3 | 18 12 | 1398 | 0.712660 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9918
|
||
|
||
Printed all single excitations greater than 0.015313
|
||
|
||
Printed all double excitations greater than 0.199413
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.530393
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.121812 3.314664
|
||
2 0.542869 14.772225
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.542869
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.121740 3.312711
|
||
2 0.542592 14.764692
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.542592
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.121741 3.312753
|
||
2 0.542599 14.764865
|
||
|
||
Converged root to diff. -0.000006 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -198.558233642761962
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3128 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 70.7665 %
|
||
|
||
Double Excitation Contribution : 29.2335 %
|
||
|
||
||T1||/||T2|| : 1.5559
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 8 | | 0.839085 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.524106 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9893
|
||
|
||
Printed all single excitations greater than 0.168246
|
||
|
||
Printed all double excitations greater than 0.108136
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7649 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 26.4747 %
|
||
|
||
Double Excitation Contribution : 73.5253 %
|
||
|
||
||T1||/||T2|| : 0.6001
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 8 | | -0.503491 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.831143 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9718
|
||
|
||
Printed all single excitations greater than 0.102907
|
||
|
||
Printed all double excitations greater than 0.171494
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.121741
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.123929 3.372272
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.123929
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.123918 3.371989
|
||
|
||
Converged root to diff. 0.000010 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -198.976914126835567
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3720 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 71.6691 %
|
||
|
||
Double Excitation Contribution : 28.3309 %
|
||
|
||
||T1||/||T2|| : 1.5905
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 8 | | 0.844437 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.515496 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9893
|
||
|
||
Printed all single excitations greater than 0.169315
|
||
|
||
Printed all double excitations greater than 0.106454
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 4485
|
||
Converging for 3 roots.
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.149773
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1117326841 3.0404009947
|
||
2 0.4314073911 11.7391922698
|
||
3 1.0310550759 28.0564358122
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.989099766715981
|
||
@@ 7 2 -198.669425059690866
|
||
@@ 7 3 -198.069777374865453
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.0404 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4367 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0862 % / 7.4770 %
|
||
|
||
||T1||/||T2|| : 3.4960
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 8 | | 0.958101 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.264332 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9939
|
||
|
||
|
||
Printed all single excitations greater than 0.192288
|
||
|
||
|
||
Printed all double excitations greater than 0.055003
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7392 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 50.8077 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8643 % / 48.3281 %
|
||
|
||
||T1||/||T2|| : 1.0163
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 20 | | 0.156470 |
|
||
| 5 3 | 1 1 | 8 | | -0.691994 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.676386 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
|
||
Printed all single excitations greater than 0.142559
|
||
|
||
|
||
Printed all double excitations greater than 0.140274
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.0564 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.9973 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4462 % / 97.5565 %
|
||
|
||
||T1||/||T2|| : 0.1428
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 19 | | 0.055265 |
|
||
| 1 7 | 2 1 | 20 | | 0.101881 |
|
||
| 1 7 | 3 1 | 21 | | -0.030859 |
|
||
| 5 3 | 1 1 | 8 | | -0.034589 |
|
||
| 5 3 | 3 1 | 10 | | -0.052381 |
|
||
| 5 3 | 5 1 | 12 | | 0.032283 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 6 1 2 3 | 12 5 | (-) 156 | -0.652292 |
|
||
| 4 1 6 1 | 1 2 1 3 | 18 12 | (-) 1398 | -0.730785 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9894
|
||
|
||
|
||
Printed all single excitations greater than 0.028265
|
||
|
||
|
||
Printed all double excitations greater than 0.197993
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.031055
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.112366 3.057641
|
||
2 0.435470 11.849732
|
||
3 1.033863 28.132854
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.033863
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.112357 3.057381
|
||
2 0.435380 11.847286
|
||
3 1.033801 28.131145
|
||
|
||
Converged root to diff. 0.000063 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -198.067031852165172
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.0574 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5938 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0863 % / 7.3199 %
|
||
|
||
||T1||/||T2|| : 3.5358
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 8 | | 0.958919 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.261378 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9939
|
||
|
||
|
||
Printed all single excitations greater than 0.192451
|
||
|
||
|
||
Printed all double excitations greater than 0.054429
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8473 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 50.5321 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8708 % / 48.5971 %
|
||
|
||
||T1||/||T2|| : 1.0107
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 20 | | 0.157601 |
|
||
| 5 3 | 1 1 | 8 | | -0.689668 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.678064 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
|
||
Printed all single excitations greater than 0.142172
|
||
|
||
|
||
Printed all double excitations greater than 0.140667
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.1311 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.0188 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4471 % / 97.5341 %
|
||
|
||
||T1||/||T2|| : 0.1435
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 19 | | 0.055513 |
|
||
| 1 7 | 2 1 | 20 | | 0.102621 |
|
||
| 1 7 | 3 1 | 21 | | -0.030987 |
|
||
| 5 3 | 1 1 | 8 | | -0.034949 |
|
||
| 5 3 | 3 1 | 10 | | -0.052462 |
|
||
| 5 3 | 5 1 | 12 | | 0.032334 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 6 1 2 3 | 12 5 | (-) 156 | -0.653170 |
|
||
| 4 1 6 1 | 1 2 1 3 | 18 12 | (-) 1398 | -0.729804 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9894
|
||
|
||
|
||
Printed all single excitations greater than 0.028417
|
||
|
||
|
||
Printed all double excitations greater than 0.197971
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.435380
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.115099 3.131995
|
||
2 0.451979 12.298965
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.451979
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.115033 3.130198
|
||
2 0.451588 12.288338
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.451588
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.115034 3.130227
|
||
2 0.451597 12.288582
|
||
|
||
Converged root to diff. -0.000009 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -198.649235370597438
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.1302 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.1869 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0870 % / 6.7261 %
|
||
|
||
||T1||/||T2|| : 3.6983
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 8 | | 0.961996 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.249896 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9939
|
||
|
||
|
||
Printed all single excitations greater than 0.193067
|
||
|
||
|
||
Printed all double excitations greater than 0.052204
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2886 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 49.3460 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8958 % / 49.7582 %
|
||
|
||
||T1||/||T2|| : 0.9870
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 20 | | 0.162134 |
|
||
| 5 3 | 1 1 | 8 | | -0.679651 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.685373 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
|
||
Printed all single excitations greater than 0.140493
|
||
|
||
|
||
Printed all double excitations greater than 0.142343
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.115034
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.116322 3.165278
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.116322
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.116322 3.165286
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -198.984510344970460
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.1653 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.4330 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0873 % / 6.4797 %
|
||
|
||
||T1||/||T2|| : 3.7720
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 8 | | 0.963269 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.244974 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9939
|
||
|
||
|
||
Printed all single excitations greater than 0.193321
|
||
|
||
|
||
Printed all double excitations greater than 0.051252
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1994
|
||
Converging for 3 roots.
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.402232
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1619009231 4.4055482230
|
||
2 0.5072291154 13.8024063403
|
||
3 1.3975801868 38.0300914278
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.938931527652500
|
||
@@ 8 2 -198.593603335422955
|
||
@@ 8 3 -197.703252263952663
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4055 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0150 %
|
||
|
||
Double Excitation Contribution : 99.9850 %
|
||
|
||
||T1||/||T2|| : 0.0122
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 12 | | -0.006245 |
|
||
| 3 6 | 1 1 | 10 | | 0.006245 |
|
||
| 6 3 | 1 1 | 6 | | 0.004959 |
|
||
| 7 2 | 1 1 | 4 | | -0.004959 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.703701 |
|
||
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.703701 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9952
|
||
|
||
Printed all single excitations greater than 0.002449
|
||
|
||
Printed all double excitations greater than 0.199985
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8024 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0269 %
|
||
|
||
Double Excitation Contribution : 99.9731 %
|
||
|
||
||T1||/||T2|| : 0.0164
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 12 | | -0.008301 |
|
||
| 3 6 | 1 1 | 10 | | -0.008301 |
|
||
| 6 3 | 1 1 | 6 | | -0.006811 |
|
||
| 7 2 | 1 1 | 4 | | -0.006811 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.698021 |
|
||
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.698021 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9873
|
||
|
||
Printed all single excitations greater than 0.003279
|
||
|
||
Printed all double excitations greater than 0.199973
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.0301 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8527 %
|
||
|
||
Double Excitation Contribution : 6.1473 %
|
||
|
||
||T1||/||T2|| : 3.9073
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 12 | | -0.673148 |
|
||
| 3 6 | 1 1 | 10 | | 0.673149 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.129086 |
|
||
| 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | -0.129086 |
|
||
| 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | -0.051021 |
|
||
| 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | 0.051021 |
|
||
| 6 4 1 2 | 1 1 3 1 | 5 7 | 611 | 0.053612 |
|
||
| 7 1 1 2 | 1 2 3 1 | 5 8 | 1163 | -0.053611 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
Printed all single excitations greater than 0.193755
|
||
|
||
Printed all double excitations greater than 0.049588
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.397580
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.162034 4.409166
|
||
2 0.507691 13.814963
|
||
3 1.397585 38.030227
|
||
|
||
Converged root to diff. -0.000005 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -197.703247269626615
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4092 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0150 %
|
||
|
||
Double Excitation Contribution : 99.9850 %
|
||
|
||
||T1||/||T2|| : 0.0123
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 12 | | -0.006248 |
|
||
| 3 6 | 1 1 | 10 | | 0.006248 |
|
||
| 6 3 | 1 1 | 6 | | 0.004959 |
|
||
| 7 2 | 1 1 | 4 | | -0.004959 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.703701 |
|
||
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.703701 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9952
|
||
|
||
Printed all single excitations greater than 0.002450
|
||
|
||
Printed all double excitations greater than 0.199985
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8150 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0269 %
|
||
|
||
Double Excitation Contribution : 99.9731 %
|
||
|
||
||T1||/||T2|| : 0.0164
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 12 | | -0.008308 |
|
||
| 3 6 | 1 1 | 10 | | -0.008308 |
|
||
| 6 3 | 1 1 | 6 | | -0.006817 |
|
||
| 7 2 | 1 1 | 4 | | -0.006817 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.698004 |
|
||
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.698004 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9872
|
||
|
||
Printed all single excitations greater than 0.003282
|
||
|
||
Printed all double excitations greater than 0.199973
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.0302 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8557 %
|
||
|
||
Double Excitation Contribution : 6.1443 %
|
||
|
||
||T1||/||T2|| : 3.9084
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 12 | | -0.673164 |
|
||
| 3 6 | 1 1 | 10 | | 0.673165 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.129048 |
|
||
| 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | -0.129047 |
|
||
| 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | -0.050987 |
|
||
| 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | 0.050987 |
|
||
| 6 4 1 2 | 1 1 3 1 | 5 7 | 611 | 0.053608 |
|
||
| 7 1 1 2 | 1 2 3 1 | 5 8 | 1163 | -0.053608 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
Printed all single excitations greater than 0.193758
|
||
|
||
Printed all double excitations greater than 0.049575
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.507691
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.182851 4.975626
|
||
2 0.571431 15.549422
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.571431
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.181607 4.941777
|
||
2 0.568035 15.457021
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.568035
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.181674 4.943603
|
||
2 0.568219 15.462034
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.568219
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.181670 4.943504
|
||
2 0.568209 15.461760
|
||
|
||
Converged root to diff. 0.000010 for root 2 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -198.532623209479283
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9435 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0162 %
|
||
|
||
Double Excitation Contribution : 99.9838 %
|
||
|
||
||T1||/||T2|| : 0.0127
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 12 | | -0.006591 |
|
||
| 3 6 | 1 1 | 10 | | 0.006591 |
|
||
| 6 3 | 1 1 | 6 | | 0.005114 |
|
||
| 7 2 | 1 1 | 4 | | -0.005114 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.703699 |
|
||
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.703699 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9953
|
||
|
||
Printed all single excitations greater than 0.002545
|
||
|
||
Printed all double excitations greater than 0.199984
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4618 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0379 %
|
||
|
||
Double Excitation Contribution : 99.9621 %
|
||
|
||
||T1||/||T2|| : 0.0195
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 12 | | -0.010257 |
|
||
| 3 6 | 1 1 | 10 | | -0.010257 |
|
||
| 6 3 | 1 1 | 6 | | -0.008007 |
|
||
| 7 2 | 1 1 | 4 | | -0.008007 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.695374 |
|
||
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.695374 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
Printed all single excitations greater than 0.003892
|
||
|
||
Printed all double excitations greater than 0.199962
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.181670
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.188763 5.136501
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.188763
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.188642 5.133200
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.188642
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.188644 5.133256
|
||
|
||
Converged root to diff. -0.000002 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -198.912188754403445
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1333 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0166 %
|
||
|
||
Double Excitation Contribution : 99.9834 %
|
||
|
||
||T1||/||T2|| : 0.0129
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 12 | | -0.006693 |
|
||
| 3 6 | 1 1 | 10 | | 0.006693 |
|
||
| 6 3 | 1 1 | 6 | | 0.005171 |
|
||
| 7 2 | 1 1 | 4 | | -0.005171 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.703699 |
|
||
| 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.703699 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9953
|
||
|
||
Printed all single excitations greater than 0.002575
|
||
|
||
Printed all double excitations greater than 0.199983
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3975
|
||
Converging for 3 roots.
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.358029
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1652593222 4.4969349101
|
||
2 0.4137124524 11.2576884942
|
||
3 1.3526144758 36.8065121901
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.935573128592608
|
||
@@ 8 2 -198.687119998391665
|
||
@@ 8 3 -197.748217974932402
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4969 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0601 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0354 % / 99.9045 %
|
||
|
||
||T1||/||T2|| : 0.0245
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 12 | | 0.012479 |
|
||
| 3 6 | 1 1 | 10 | | 0.012479 |
|
||
| 6 3 | 1 1 | 6 | | -0.009904 |
|
||
| 7 2 | 1 1 | 4 | | -0.009904 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.703421 |
|
||
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.703421 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9950
|
||
|
||
|
||
Printed all single excitations greater than 0.004902
|
||
|
||
|
||
Printed all double excitations greater than 0.199940
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2577 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0900 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0628 % / 99.8472 %
|
||
|
||
||T1||/||T2|| : 0.0300
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 12 | | 0.014907 |
|
||
| 2 7 | 2 1 | 13 | | 0.006292 |
|
||
| 3 6 | 1 1 | 10 | | -0.014907 |
|
||
| 3 6 | 2 1 | 11 | | -0.006292 |
|
||
| 6 3 | 1 1 | 6 | | 0.012487 |
|
||
| 7 2 | 1 1 | 4 | | -0.012487 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.697845 |
|
||
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.697845 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9873
|
||
|
||
|
||
Printed all single excitations greater than 0.006001
|
||
|
||
|
||
Printed all double excitations greater than 0.199910
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.8065 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0338 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3689 % / 1.5973 %
|
||
|
||
||T1||/||T2|| : 7.0612
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 12 | | 0.672717 |
|
||
| 3 6 | 1 1 | 10 | | 0.672717 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.057373 |
|
||
| 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.057373 |
|
||
| 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.033567 |
|
||
| 6 4 1 2 | 1 1 3 1 | 5 7 | (-) 611 | 0.042761 |
|
||
| 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.033567 |
|
||
| 7 1 1 2 | 1 2 3 1 | 5 8 | (-) 1163 | 0.042761 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9579
|
||
|
||
|
||
Printed all single excitations greater than 0.198024
|
||
|
||
|
||
Printed all double excitations greater than 0.028044
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.352614
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.165410 4.501027
|
||
2 0.414259 11.272555
|
||
3 1.352620 36.806657
|
||
|
||
Converged root to diff. -0.000005 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -197.748212645000962
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5010 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0601 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0354 % / 99.9044 %
|
||
|
||
||T1||/||T2|| : 0.0245
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 12 | | 0.012484 |
|
||
| 3 6 | 1 1 | 10 | | 0.012484 |
|
||
| 6 3 | 1 1 | 6 | | -0.009905 |
|
||
| 7 2 | 1 1 | 4 | | -0.009905 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.703421 |
|
||
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.703421 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9950
|
||
|
||
|
||
Printed all single excitations greater than 0.004903
|
||
|
||
|
||
Printed all double excitations greater than 0.199940
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2726 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0902 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0628 % / 99.8470 %
|
||
|
||
||T1||/||T2|| : 0.0301
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 12 | | 0.014930 |
|
||
| 2 7 | 2 1 | 13 | | 0.006294 |
|
||
| 3 6 | 1 1 | 10 | | -0.014930 |
|
||
| 3 6 | 2 1 | 11 | | -0.006294 |
|
||
| 6 3 | 1 1 | 6 | | 0.012501 |
|
||
| 7 2 | 1 1 | 4 | | -0.012501 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.697824 |
|
||
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.697824 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9873
|
||
|
||
|
||
Printed all single excitations greater than 0.006008
|
||
|
||
|
||
Printed all double excitations greater than 0.199910
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.8067 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0348 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3686 % / 1.5966 %
|
||
|
||
||T1||/||T2|| : 7.0629
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 12 | | 0.672728 |
|
||
| 3 6 | 1 1 | 10 | | 0.672728 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.057354 |
|
||
| 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.057354 |
|
||
| 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.033556 |
|
||
| 6 4 1 2 | 1 1 3 1 | 5 7 | (-) 611 | 0.042758 |
|
||
| 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.033556 |
|
||
| 7 1 1 2 | 1 2 3 1 | 5 8 | (-) 1163 | 0.042758 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9579
|
||
|
||
|
||
Printed all single excitations greater than 0.198025
|
||
|
||
|
||
Printed all double excitations greater than 0.028037
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.414259
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.186621 5.078222
|
||
2 0.481823 13.111074
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.481823
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.185353 5.043708
|
||
2 0.478246 13.013740
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.478246
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.185421 5.045555
|
||
2 0.478439 13.018984
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.478439
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.185417 5.045455
|
||
2 0.478428 13.018700
|
||
|
||
Converged root to diff. 0.000010 for root 2 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -198.622404002994642
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0455 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0648 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0344 % / 99.9009 %
|
||
|
||
||T1||/||T2|| : 0.0255
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 12 | | 0.013150 |
|
||
| 3 6 | 1 1 | 10 | | 0.013150 |
|
||
| 6 3 | 1 1 | 6 | | -0.010215 |
|
||
| 7 2 | 1 1 | 4 | | -0.010215 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.703412 |
|
||
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.703412 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9951
|
||
|
||
|
||
Printed all single excitations greater than 0.005089
|
||
|
||
|
||
Printed all double excitations greater than 0.199935
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0187 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1297 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0633 % / 99.8070 %
|
||
|
||
||T1||/||T2|| : 0.0360
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 12 | | 0.018754 |
|
||
| 3 6 | 1 1 | 10 | | -0.018754 |
|
||
| 6 3 | 1 1 | 6 | | 0.014861 |
|
||
| 7 2 | 1 1 | 4 | | -0.014861 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.694986 |
|
||
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.694986 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
|
||
Printed all single excitations greater than 0.007203
|
||
|
||
|
||
Printed all double excitations greater than 0.199870
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.185417
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.190685 5.188791
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.190685
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.190595 5.186350
|
||
|
||
Converged root to diff. 0.000090 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -198.910237607352883
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1863 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0659 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0342 % / 99.8999 %
|
||
|
||
||T1||/||T2|| : 0.0257
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 12 | | 0.013298 |
|
||
| 3 6 | 1 1 | 10 | | 0.013298 |
|
||
| 6 3 | 1 1 | 6 | | -0.010303 |
|
||
| 7 2 | 1 1 | 4 | | -0.010303 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.703410 |
|
||
| 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.703410 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9951
|
||
|
||
|
||
Printed all single excitations greater than 0.005134
|
||
|
||
|
||
Printed all double excitations greater than 0.199934
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -198.6433114619
|
||
Total MP2 energy: -199.0750327236
|
||
Total CC2 energy: -199.0845492686
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.9298767 | 25.30323 | 204084.337 | 83.62 |
|
||
| ^1Ag | 2 | 1.2330951 | 33.55423 | 270633.100 | 35.27 |
|
||
| ^1Ag | 3 | 1.3108941 | 35.67124 | 287707.997 | 0.46 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.8558269 | 23.28823 | 187832.284 | 98.66 |
|
||
| ^3Ag | 2 | 1.3398271 | 36.45855 | 294058.060 | 98.94 |
|
||
| ^3Ag | 3 | 1.4048078 | 38.22676 | 308319.667 | 97.79 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.0990995 | 2.69664 | 21749.837 | 93.83 |
|
||
| ^1B3u | 2 | 1.3511596 | 36.76692 | 296545.254 | 19.94 |
|
||
| ^1B3u | 3 | 1.4604728 | 39.74149 | 320536.720 | 88.74 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.0589093 | 1.60300 | 12929.099 | 98.51 |
|
||
| ^3B3u | 2 | 1.3288322 | 36.15936 | 291644.950 | 50.77 |
|
||
| ^3B3u | 3 | 1.4311421 | 38.94336 | 314099.381 | 96.51 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.0990995 | 2.69664 | 21749.837 | 93.83 |
|
||
| ^1B2u | 2 | 1.3511596 | 36.76692 | 296545.254 | 19.94 |
|
||
| ^1B2u | 3 | 1.4604728 | 39.74149 | 320536.720 | 88.74 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.0589093 | 1.60300 | 12929.099 | 98.51 |
|
||
| ^3B2u | 2 | 1.3288322 | 36.15936 | 291644.950 | 50.77 |
|
||
| ^3B2u | 3 | 1.4311421 | 38.94336 | 314099.381 | 96.51 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 1.3108941 | 35.67124 | 287707.995 | 0.23 |
|
||
| ^1B1g | 2 | 1.4385034 | 39.14367 | 315714.996 | 92.19 |
|
||
| ^1B1g | 3 | 1.4391668 | 39.16172 | 315860.594 | 75.36 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 1.3108794 | 35.67084 | 287704.765 | 0.96 |
|
||
| ^3B1g | 2 | 1.4048082 | 38.22677 | 308319.753 | 97.79 |
|
||
| ^3B1g | 3 | 1.4340098 | 39.02139 | 314728.769 | 92.78 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.5087723 | 13.84440 | 111662.602 | 97.07 |
|
||
| ^1B1u | 2 | 1.0538186 | 28.67586 | 231286.441 | 86.29 |
|
||
| ^1B1u | 3 | 1.3732484 | 37.36799 | 301393.173 | 70.12 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.1166497 | 3.17420 | 25601.639 | 99.62 |
|
||
| ^3B1u | 2 | 0.9811070 | 26.69728 | 215328.093 | 98.59 |
|
||
| ^3B1u | 3 | 1.2841818 | 34.94436 | 281845.320 | 98.41 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.1671097 | 4.54729 | 36676.346 | 92.41 |
|
||
| ^1B2g | 2 | 1.2841359 | 34.94312 | 281835.260 | 18.84 |
|
||
| ^1B2g | 3 | 1.5237320 | 41.46286 | 334420.521 | 87.65 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.1372290 | 3.73419 | 30118.285 | 98.30 |
|
||
| ^3B2g | 2 | 1.2586833 | 34.25051 | 276249.047 | 46.69 |
|
||
| ^3B2g | 3 | 1.4952337 | 40.68738 | 328165.868 | 98.31 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.1671097 | 4.54729 | 36676.346 | 92.41 |
|
||
| ^1B3g | 2 | 1.2841359 | 34.94312 | 281835.260 | 18.84 |
|
||
| ^1B3g | 3 | 1.5237320 | 41.46286 | 334420.521 | 87.65 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.1372290 | 3.73419 | 30118.285 | 98.30 |
|
||
| ^3B3g | 2 | 1.2586833 | 34.25051 | 276249.047 | 46.69 |
|
||
| ^3B3g | 3 | 1.4952337 | 40.68738 | 328165.868 | 98.31 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 1.3682513 | 37.23201 | 300296.442 | 78.61 |
|
||
| ^1Au | 2 | 1.3732494 | 37.36802 | 301393.401 | 70.12 |
|
||
| ^1Au | 3 | 1.3924754 | 37.89118 | 305613.022 | 15.79 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 1.3378734 | 36.40539 | 293629.265 | 97.12 |
|
||
| ^3Au | 2 | 1.3683767 | 37.23543 | 300323.979 | 92.33 |
|
||
| ^3Au | 3 | 1.3897031 | 37.81574 | 305004.572 | 9.88 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -198.1546726014
|
||
2 ^1Ag -197.8514541219
|
||
3 ^1Ag -197.7736551690
|
||
1 ^3Ag -198.2287224034
|
||
2 ^3Ag -197.7447221509
|
||
3 ^3Ag -197.6797414886
|
||
1 ^1B3u -198.9854497197
|
||
2 ^1B3u -197.7333896627
|
||
3 ^1B3u -197.6240764969
|
||
1 ^3B3u -199.0256399563
|
||
2 ^3B3u -197.7557170894
|
||
3 ^3B3u -197.6534071723
|
||
1 ^1B2u -198.9854497197
|
||
2 ^1B2u -197.7333896627
|
||
3 ^1B2u -197.6240764969
|
||
1 ^3B2u -199.0256399563
|
||
2 ^3B2u -197.7557170894
|
||
3 ^3B2u -197.6534071723
|
||
1 ^1B1g -197.7736551743
|
||
2 ^1B1g -197.6460458905
|
||
3 ^1B1g -197.6453824939
|
||
1 ^3B1g -197.7736698925
|
||
2 ^3B1g -197.6797410981
|
||
3 ^3B1g -197.6505394717
|
||
1 ^1B1u -198.5757770135
|
||
2 ^1B1u -198.0307306932
|
||
3 ^1B1u -197.7113009169
|
||
1 ^3B1u -198.9678996180
|
||
2 ^3B1u -198.1034422790
|
||
3 ^3B1u -197.8003674906
|
||
1 ^1B2g -198.9174395383
|
||
2 ^1B2g -197.8004133242
|
||
3 ^1B2g -197.5608172437
|
||
1 ^3B2g -198.9473202659
|
||
2 ^3B2g -197.8258659837
|
||
3 ^3B2g -197.5893155436
|
||
1 ^1B3g -198.9174395383
|
||
2 ^1B3g -197.8004133242
|
||
3 ^1B3g -197.5608172437
|
||
1 ^3B3g -198.9473202659
|
||
2 ^3B3g -197.8258659837
|
||
3 ^3B3g -197.5893155436
|
||
1 ^1Au -197.7162979899
|
||
2 ^1Au -197.7112998777
|
||
3 ^1Au -197.6920738684
|
||
1 ^3Au -197.7466758862
|
||
2 ^3Au -197.7161725211
|
||
3 ^3Au -197.6948461704
|
||
|
||
|
||
Total SCF energy: -198.6433114619
|
||
Total RSTAR energy: -199.0845492686
|
||
Total CCSD energy: -199.0855910885
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.2707074 | 7.36632 | 59413.409 | 0.04 |
|
||
| ^1Ag | 2 | 0.2739973 | 7.45585 | 60135.451 | 0.09 |
|
||
| ^1Ag | 3 | 0.6826550 | 18.57599 | 149825.455 | 17.48 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.8474746 | 23.06096 | 185999.179 | 97.73 |
|
||
| ^3Ag | 2 | 1.3350339 | 36.32812 | 293006.064 | 98.28 |
|
||
| ^3Ag | 3 | 1.4130731 | 38.45168 | 310133.696 | 98.44 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.0879072 | 2.39208 | 19293.405 | 87.23 |
|
||
| ^1B3u | 2 | 0.6858685 | 18.66343 | 150530.745 | 12.22 |
|
||
| ^1B3u | 3 | 1.1456699 | 31.17526 | 251445.474 | 0.73 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.0551196 | 1.49988 | 12097.358 | 97.46 |
|
||
| ^3B3u | 2 | 0.6136616 | 16.69858 | 134683.158 | 25.76 |
|
||
| ^3B3u | 3 | 1.1069896 | 30.12272 | 242956.135 | 2.12 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.0879072 | 2.39208 | 19293.405 | 87.23 |
|
||
| ^1B2u | 2 | 0.6858685 | 18.66343 | 150530.745 | 12.22 |
|
||
| ^1B2u | 3 | 1.1456699 | 31.17526 | 251445.474 | 0.73 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.0551196 | 1.49988 | 12097.358 | 97.46 |
|
||
| ^3B2u | 2 | 0.6136616 | 16.69858 | 134683.158 | 25.76 |
|
||
| ^3B2u | 3 | 1.1069896 | 30.12272 | 242956.135 | 2.12 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.2707068 | 7.36631 | 59413.271 | 0.02 |
|
||
| ^1B1g | 2 | 0.7742055 | 21.06720 | 169918.473 | 0.09 |
|
||
| ^1B1g | 3 | 1.4658488 | 39.88778 | 321716.632 | 95.03 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.2657232 | 7.23070 | 58319.499 | 0.08 |
|
||
| ^3B1g | 2 | 0.6888408 | 18.74431 | 151183.085 | 0.31 |
|
||
| ^3B1g | 3 | 1.4130731 | 38.45168 | 310133.696 | 98.44 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.5116943 | 13.92391 | 112303.909 | 93.15 |
|
||
| ^1B1u | 2 | 0.7602628 | 20.68780 | 166858.400 | 0.09 |
|
||
| ^1B1u | 3 | 0.8004831 | 21.78225 | 175685.739 | 6.16 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.1073965 | 2.92241 | 23570.816 | 99.61 |
|
||
| ^3B1u | 2 | 0.2845668 | 7.74346 | 62455.188 | 0.24 |
|
||
| ^3B1u | 3 | 0.9650200 | 26.25953 | 211797.416 | 96.47 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.1380164 | 3.75562 | 30291.095 | 80.16 |
|
||
| ^1B2g | 2 | 0.6337049 | 17.24399 | 139082.159 | 20.00 |
|
||
| ^1B2g | 3 | 1.1305508 | 30.76385 | 248127.217 | 0.78 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.1237627 | 3.36776 | 27162.781 | 95.95 |
|
||
| ^3B2g | 2 | 0.5495731 | 14.95464 | 120617.347 | 39.37 |
|
||
| ^3B2g | 3 | 1.1497730 | 31.28692 | 252346.009 | 2.96 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.1380164 | 3.75562 | 30291.095 | 80.16 |
|
||
| ^1B3g | 2 | 0.6337049 | 17.24399 | 139082.159 | 20.00 |
|
||
| ^1B3g | 3 | 1.1305508 | 30.76385 | 248127.217 | 0.78 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.1237627 | 3.36776 | 27162.781 | 95.95 |
|
||
| ^3B3g | 2 | 0.5495731 | 14.95464 | 120617.347 | 39.37 |
|
||
| ^3B3g | 3 | 1.1497730 | 31.28692 | 252346.009 | 2.96 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.2814325 | 7.65817 | 61767.298 | 0.02 |
|
||
| ^1Au | 2 | 0.7602628 | 20.68780 | 166858.400 | 0.09 |
|
||
| ^1Au | 3 | 1.4022325 | 38.15669 | 307754.448 | 95.77 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.2832623 | 7.70796 | 62168.889 | 0.08 |
|
||
| ^3Au | 2 | 0.6715377 | 18.27347 | 147385.493 | 0.32 |
|
||
| ^3Au | 3 | 1.3580291 | 36.95385 | 298052.941 | 98.68 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -198.8148836763
|
||
2 ^1Ag -198.8115938089
|
||
3 ^1Ag -198.4029360790
|
||
1 ^3Ag -198.2381164664
|
||
2 ^3Ag -197.7505572153
|
||
3 ^3Ag -197.6725179834
|
||
1 ^1B3u -198.9976838677
|
||
2 ^1B3u -198.3997225443
|
||
3 ^1B3u -197.9399211983
|
||
1 ^3B3u -199.0304714677
|
||
2 ^3B3u -198.4719294617
|
||
3 ^3B3u -197.9786014734
|
||
1 ^1B2u -198.9976838677
|
||
2 ^1B2u -198.3997225443
|
||
3 ^1B2u -197.9399211983
|
||
1 ^3B2u -199.0304714677
|
||
2 ^3B2u -198.4719294617
|
||
3 ^3B2u -197.9786014734
|
||
1 ^1B1g -198.8148843034
|
||
2 ^1B1g -198.3113855523
|
||
3 ^1B1g -197.6197422414
|
||
1 ^3B1g -198.8198678949
|
||
2 ^3B1g -198.3967502630
|
||
3 ^3B1g -197.6725179831
|
||
1 ^1B1u -198.5738968247
|
||
2 ^1B1u -198.3253282694
|
||
3 ^1B1u -198.2851079540
|
||
1 ^3B1u -198.9781945488
|
||
2 ^3B1u -198.8010243125
|
||
3 ^3B1u -198.1205710483
|
||
1 ^1B2g -198.9475747039
|
||
2 ^1B2g -198.4518861393
|
||
3 ^1B2g -197.9550402942
|
||
1 ^3B2g -198.9618283516
|
||
2 ^3B2g -198.5360180136
|
||
3 ^3B2g -197.9358180611
|
||
1 ^1B3g -198.9475747039
|
||
2 ^1B3g -198.4518861393
|
||
3 ^1B3g -197.9550402942
|
||
1 ^3B3g -198.9618283516
|
||
2 ^3B3g -198.5360180136
|
||
3 ^3B3g -197.9358180611
|
||
1 ^1Au -198.8041585671
|
||
2 ^1Au -198.3253282694
|
||
3 ^1Au -197.6833586335
|
||
1 ^3Au -198.8023287845
|
||
2 ^3Au -198.4140533653
|
||
3 ^3Au -197.7275619516
|
||
|
||
|
||
Total SCF energy: -198.6433114619
|
||
Total RSTAR energy: -199.0855910885
|
||
Total CC3 energy: -199.1008324508
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.1755963 | 4.77822 | 38538.944 | 0.03 |
|
||
| ^1Ag | 2 | 0.1805101 | 4.91193 | 39617.379 | 0.07 |
|
||
| ^1Ag | 3 | 0.5833023 | 15.87246 | 128020.062 | 9.49 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.8473920 | 23.05871 | 185981.052 | 97.05 |
|
||
| ^3Ag | 2 | 1.3044463 | 35.49579 | 286292.863 | 43.70 |
|
||
| ^3Ag | 3 | 1.3331147 | 36.27590 | 292584.864 | 93.51 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.0831100 | 2.26154 | 18240.532 | 82.77 |
|
||
| ^1B3u | 2 | 0.5863544 | 15.95552 | 128689.924 | 15.28 |
|
||
| ^1B3u | 3 | 1.0287300 | 27.99317 | 225780.142 | 0.58 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.0549703 | 1.49582 | 12064.577 | 96.53 |
|
||
| ^3B3u | 2 | 0.5097124 | 13.86998 | 111868.942 | 30.38 |
|
||
| ^3B3u | 3 | 0.9864657 | 26.84310 | 216504.200 | 1.61 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.0831100 | 2.26154 | 18240.532 | 82.77 |
|
||
| ^1B2u | 2 | 0.5863544 | 15.95552 | 128689.924 | 15.28 |
|
||
| ^1B2u | 3 | 1.0287300 | 27.99317 | 225780.142 | 0.58 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.0549703 | 1.49582 | 12064.577 | 96.53 |
|
||
| ^3B2u | 2 | 0.5097124 | 13.86998 | 111868.942 | 30.38 |
|
||
| ^3B2u | 3 | 0.9864657 | 26.84310 | 216504.200 | 1.61 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.1755950 | 4.77818 | 38538.658 | 0.02 |
|
||
| ^1B1g | 2 | 0.5846444 | 15.90898 | 128314.616 | 0.04 |
|
||
| ^1B1g | 3 | 1.4580289 | 39.67498 | 320000.347 | 91.13 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.1682099 | 4.57722 | 36917.800 | 0.06 |
|
||
| ^3B1g | 2 | 0.5003350 | 13.61481 | 109810.837 | 0.13 |
|
||
| ^3B1g | 3 | 1.4038941 | 38.20190 | 308119.129 | 97.03 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.4847729 | 13.19134 | 106395.351 | 89.01 |
|
||
| ^1B1u | 2 | 0.5682104 | 15.46179 | 124707.757 | 0.04 |
|
||
| ^1B1u | 3 | 0.6364483 | 17.31864 | 139684.246 | 8.24 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.1159386 | 3.15485 | 25445.588 | 99.56 |
|
||
| ^3B1u | 2 | 0.1921475 | 5.22860 | 42171.498 | 0.79 |
|
||
| ^3B1u | 3 | 0.9563821 | 26.02448 | 209901.617 | 93.79 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.1239183 | 3.37199 | 27196.928 | 71.67 |
|
||
| ^1B2g | 2 | 0.5425988 | 14.76486 | 119086.672 | 26.47 |
|
||
| ^1B2g | 3 | 1.0179405 | 27.69957 | 223412.115 | 0.59 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.1163221 | 3.16529 | 25529.751 | 93.43 |
|
||
| ^3B2g | 2 | 0.4515971 | 12.28858 | 99114.102 | 49.35 |
|
||
| ^3B2g | 3 | 1.0338006 | 28.13115 | 226893.003 | 2.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.1239183 | 3.37199 | 27196.928 | 71.67 |
|
||
| ^1B3g | 2 | 0.5425988 | 14.76486 | 119086.672 | 26.47 |
|
||
| ^1B3g | 3 | 1.0179405 | 27.69957 | 223412.115 | 0.59 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.1163221 | 3.16529 | 25529.751 | 93.43 |
|
||
| ^3B3g | 2 | 0.4515971 | 12.28858 | 99114.102 | 49.35 |
|
||
| ^3B3g | 3 | 1.0338006 | 28.13115 | 226893.003 | 2.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.1886437 | 5.13326 | 41402.505 | 0.02 |
|
||
| ^1Au | 2 | 0.5682092 | 15.46176 | 124707.513 | 0.04 |
|
||
| ^1Au | 3 | 1.3975852 | 38.03023 | 306734.490 | 93.86 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.1905948 | 5.18635 | 41830.733 | 0.07 |
|
||
| ^3Au | 2 | 0.4784284 | 13.01870 | 105002.906 | 0.13 |
|
||
| ^3Au | 3 | 1.3526198 | 36.80666 | 296865.731 | 98.03 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -198.9252361013
|
||
2 ^1Ag -198.9203223899
|
||
3 ^1Ag -198.5175301235
|
||
1 ^3Ag -198.2534404190
|
||
2 ^3Ag -197.7963861761
|
||
3 ^3Ag -197.7677177078
|
||
1 ^1B3u -199.0177224716
|
||
2 ^1B3u -198.5144780081
|
||
3 ^1B3u -198.0721024200
|
||
1 ^3B3u -199.0458621906
|
||
2 ^3B3u -198.5911200432
|
||
3 ^3B3u -198.1143667227
|
||
1 ^1B2u -199.0177224716
|
||
2 ^1B2u -198.5144780081
|
||
3 ^1B2u -198.0721024200
|
||
1 ^3B2u -199.0458621906
|
||
2 ^3B2u -198.5911200432
|
||
3 ^3B2u -198.1143667227
|
||
1 ^1B1g -198.9252374034
|
||
2 ^1B1g -198.5161880351
|
||
3 ^1B1g -197.6428035751
|
||
1 ^3B1g -198.9326225759
|
||
2 ^3B1g -198.6004974596
|
||
3 ^3B1g -197.6969383885
|
||
1 ^1B1u -198.6160595592
|
||
2 ^1B1u -198.5326220948
|
||
3 ^1B1u -198.4643841887
|
||
1 ^3B1u -198.9848938189
|
||
2 ^3B1u -198.9086849643
|
||
3 ^3B1u -198.1444503038
|
||
1 ^1B2g -198.9769141268
|
||
2 ^1B2g -198.5582336428
|
||
3 ^1B2g -198.0828919444
|
||
1 ^3B2g -198.9845103450
|
||
2 ^3B2g -198.6492353706
|
||
3 ^3B2g -198.0670318522
|
||
1 ^1B3g -198.9769141268
|
||
2 ^1B3g -198.5582336428
|
||
3 ^1B3g -198.0828919444
|
||
1 ^3B3g -198.9845103450
|
||
2 ^3B3g -198.6492353706
|
||
3 ^3B3g -198.0670318522
|
||
1 ^1Au -198.9121887544
|
||
2 ^1Au -198.5326232095
|
||
3 ^1Au -197.7032472696
|
||
1 ^3Au -198.9102376074
|
||
2 ^3Au -198.6224040030
|
||
3 ^3Au -197.7482126450
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 2102.693 384.763
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:59:50 2019
|
||
Host name : nazare070.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 35 minutes 3 seconds
|
||
Total wall time used in DALTON: 6 minutes 25 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:59:50 2019
|
||
Host name : nazare070.cluster
|