8195 lines
330 KiB
Plaintext
8195 lines
330 KiB
Plaintext
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
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( Web site: http://daltonprogram.org )
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----------------------------------------------------------------------------
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NOTE:
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|
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Dalton is an experimental code for the evaluation of molecular
|
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properties using (MC)SCF, DFT, CI, and CC wave functions.
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The authors accept no responsibility for the performance of
|
||
the code or for the correctness of the results.
|
||
|
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The code (in whole or part) is provided under a licence and
|
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is not to be reproduced for further distribution without
|
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the written permission of the authors or their representatives.
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|
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See the home page "http://daltonprogram.org" for further information.
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|
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If results obtained with this code are published,
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the appropriate citations would be both of:
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|
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K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
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||
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
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||
P. Dahle, E. K. Dalskov, U. Ekstroem,
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||
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
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||
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
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||
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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||
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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||
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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P. Joergensen, J. Kauczor, S. Kirpekar,
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||
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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||
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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||
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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||
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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||
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
|
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O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
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Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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||
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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Ove Christiansen, Aarhus University, Denmark (CC module)
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Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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Kasper Hald, Aarhus University, Denmark (CC module)
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Asger Halkier, Aarhus University, Denmark (CC module)
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Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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||
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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||
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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||
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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||
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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||
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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||
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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||
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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||
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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||
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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||
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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||
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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||
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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||
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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||
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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||
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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||
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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||
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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||
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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||
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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||
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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||
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Anders Osted, Copenhagen University, Denmark (QM/MM)
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||
Martin J. Packer, University of Sheffield, UK (SOPPA)
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Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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||
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
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||
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
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||
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
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||
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
|
||
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
|
||
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
|
||
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)
|
||
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)
|
||
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
|
||
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
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||
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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||
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
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||
David P. Tew, University of Bristol, England (CCSD(R12))
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||
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
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||
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
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||
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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||
--------------------------------------------------------------------------------
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Date and time (Linux) : Wed Oct 9 15:38:22 2019
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Host name : nazare076.cluster
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* Work memory size : 6400000000 = 47.684 gigabytes.
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|
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/BF/DZ-FC
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
|
||
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|
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Compilation information
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||
-----------------------
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||
|
||
Who compiled | blondel-a
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Host | jaws.cluster
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||
System | Linux-3.10.0-862.9.1.el7.x86_64
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||
CMake generator | Unix Makefiles
|
||
Processor | x86_64
|
||
64-bit integers | ON
|
||
MPI | OFF
|
||
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
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/icc
|
||
C compiler version | icc (ICC) 18.0.3 20180410
|
||
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/icpc
|
||
C++ compiler version | icpc (ICC) 18.0.3 20180410
|
||
Static linking | ON
|
||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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||
Git branch | master
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||
Configuration time | 2018-07-26 15:11:23.544354
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|
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|
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Content of the .dal input file
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||
----------------------------------
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**DALTON INPUT
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||
.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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.DEROVL
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||
.DERHAM
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||
**WAVE FUNCTIONS
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||
.CC
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||
*CC INP
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||
.CC2
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||
.CCSD
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||
.CC3
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||
.FREEZE
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||
2 0
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*CCEXCI
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||
.NCCEXCI
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3 3 3 3
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||
3 3 3 3
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||
**END OF DALTON INPUT
|
||
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||
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Content of the .mol file
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||
----------------------------
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BASIS
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cc-pVDZ
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CO/Scan
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Dalton Run w/o symmetry
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||
AtomTypes=2 Charge=0 Cartesian
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||
Charge=5.0 Atoms=1
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||
B 0.0000000 0.0000000000 0.000
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Charge=9.0 Atoms=1
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F 0.00000000 0.0000000000 2.300
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||
|
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*******************************************************************
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*********** Output from DALTON general input processing ***********
|
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*******************************************************************
|
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|
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--------------------------------------------------------------------------------
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Overall default print level: 0
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Print level for DALTON.STAT: 1
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|
||
HERMIT 1- and 2-electron integral sections will be executed
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||
"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
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||
--------------------------------------------------------------------------------
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|
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|
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****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: CO/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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Atomic type no. 1
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--------------------
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Nuclear charge: 5.00000
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Number of symmetry independent centers: 1
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 5 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
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Atomic type no. 2
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--------------------
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Nuclear charge: 9.00000
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Number of symmetry independent centers: 1
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 9 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
|
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|
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|
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SYMADD: Requested addition of symmetry
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||
--------------------------------------
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|
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Symmetry test threshold: 5.00E-06
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|
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@ The molecule is centered at center of mass and rotated
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@ so principal axes of inertia are along coordinate axes.
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|
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Symmetry class found: C(oo,v)
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Symmetry Independent Centres
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----------------------------
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9 : 0.00000000 0.00000000 0.84382991 Isotope 1
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5 : 0.00000000 0.00000000 -1.45617009 Isotope 1
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The following elements were found: X Y
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|
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SYMGRP: Point group information
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-------------------------------
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@ Full point group is: C(oo,v)
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@ Represented as: C2v
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||
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@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
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* The point group was generated by:
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||
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Reflection in the yz-plane
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||
Reflection in the xz-plane
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||
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* Group multiplication table
|
||
|
||
| E C2z Oxz Oyz
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-----+--------------------
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E | E C2z Oxz Oyz
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C2z | C2z E Oyz Oxz
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||
Oxz | Oxz Oyz E C2z
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||
Oyz | Oyz Oxz C2z E
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||
|
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* Character table
|
||
|
||
| E C2z Oxz Oyz
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||
-----+--------------------
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||
A1 | 1 1 1 1
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||
B1 | 1 -1 1 -1
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B2 | 1 -1 -1 1
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||
A2 | 1 1 -1 -1
|
||
|
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* Direct product table
|
||
|
||
| A1 B1 B2 A2
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||
-----+--------------------
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||
A1 | A1 B1 B2 A2
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||
B1 | B1 A1 A2 B2
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||
B2 | B2 A2 A1 B1
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||
A2 | A2 B2 B1 A1
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
B 11.009305
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||
F 18.998403
|
||
|
||
Total mass: 30.007708 amu
|
||
Natural abundance: 80.100 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 -0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 2
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVDZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
B 1 5.0000 27 15 [9s4p1d|3s2p1d]
|
||
F 1 9.0000 27 15 [9s4p1d|3s2p1d]
|
||
----------------------------------------------------------------------
|
||
total: 2 14.0000 54 30
|
||
----------------------------------------------------------------------
|
||
Cartesian basis used.
|
||
(Note that d, f, ... atomic GTOs are not all normalized.)
|
||
|
||
Threshold for neglecting AO integrals: 1.00D-12
|
||
|
||
|
||
Cartesian Coordinates (a.u.)
|
||
----------------------------
|
||
|
||
Total number of coordinates: 6
|
||
B : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.4561700914
|
||
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.8438299086
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 2 2 2 0
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 B z 3
|
||
2 F z 6
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
3 B x 1
|
||
4 F x 4
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
5 B y 2
|
||
6 F y 5
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
B F
|
||
------ ------
|
||
B : 0.000000
|
||
F : 1.217108 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr)
|
||
between atoms 2 and 1, "F " and "B ".
|
||
|
||
Min YX interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: F B 1.217108
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 10.325287 0.000000 1.000000 0.000000
|
||
IC 10.325287 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 48945.76 MHz ( 1.632655 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 19.565217391304 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 16 6 6 2
|
||
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 B s 1
|
||
2 B s 2
|
||
3 B s 3
|
||
4 B pz 6
|
||
5 B pz 9
|
||
6 B dxx 10
|
||
7 B dyy 13
|
||
8 B dzz 15
|
||
9 F s 16
|
||
10 F s 17
|
||
11 F s 18
|
||
12 F pz 21
|
||
13 F pz 24
|
||
14 F dxx 25
|
||
15 F dyy 28
|
||
16 F dzz 30
|
||
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
17 B px 4
|
||
18 B px 7
|
||
19 B dxz 12
|
||
20 F px 19
|
||
21 F px 22
|
||
22 F dxz 27
|
||
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
23 B py 5
|
||
24 B py 8
|
||
25 B dyz 14
|
||
26 F py 20
|
||
27 F py 23
|
||
28 F dyz 29
|
||
|
||
|
||
Symmetry A2 ( 4)
|
||
|
||
29 B dxy 11
|
||
30 F dxy 26
|
||
|
||
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
|
||
|
||
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
|
||
|
||
|
||
.---------------------------------------.
|
||
| Starting in Integral Section (HERMIT) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
***************************************************************************************
|
||
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
||
***************************************************************************************
|
||
|
||
|
||
|
||
*************************************************************************
|
||
****************** Output from HERMIT input processing ******************
|
||
*************************************************************************
|
||
|
||
|
||
Default print level: 1
|
||
|
||
* Nuclear model: Point charge
|
||
|
||
Calculation of one- and two-electron Hamiltonian integrals.
|
||
|
||
The following one-electron property integrals are calculated as requested:
|
||
- overlap integrals
|
||
- dipole length integrals
|
||
- Geometrical derivatives of overlap integrals
|
||
- Geometrical derivatives of one-electron Hamiltonian integrals
|
||
|
||
Center of mass (bohr): 0.000000000000 0.000000000000 -0.000000000000
|
||
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Gauge origin (bohr): 0.000000000000 0.000000000000 -0.000000000000
|
||
Dipole origin (bohr): 0.000000000000 0.000000000000 -0.000000000000
|
||
|
||
|
||
************************************************************************
|
||
************************** Output from HERINT **************************
|
||
************************************************************************
|
||
|
||
|
||
|
||
Nuclear contribution to dipole moments
|
||
--------------------------------------
|
||
|
||
au Debye C m (/(10**-30)
|
||
|
||
z 0.31361872 0.79713923 2.65897025
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 28697 ( 26.5% )
|
||
HERMIT - Megabytes written: 0.330
|
||
|
||
Total CPU time used in HERMIT: 0.09 seconds
|
||
Total wall time used in HERMIT: 0.06 seconds
|
||
|
||
|
||
.----------------------------------.
|
||
| End of Integral Section (HERMIT) |
|
||
`----------------------------------'
|
||
|
||
|
||
|
||
.--------------------------------------------.
|
||
| Starting in Wave Function Section (SIRIUS) |
|
||
`--------------------------------------------'
|
||
|
||
NCCEXCI for singlet: 3 3 3 3
|
||
NCCEXCI for triplet: 3 3 3 3
|
||
|
||
*** Output from Huckel module :
|
||
|
||
Using EWMO model: T
|
||
Using EHT model: F
|
||
Number of Huckel orbitals each symmetry: 6 2 2 0
|
||
|
||
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
|
||
which normally is better than Extended Huckel Theory.
|
||
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 1
|
||
-26.385064 -7.707069 -1.740876 -0.798485 -0.388773
|
||
-0.164834
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 2
|
||
-0.773900 -0.266000
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 3
|
||
-0.773900 -0.266000
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 15:38:22 2019
|
||
Host name : nazare076.cluster
|
||
|
||
Title lines from ".mol" input file:
|
||
CO/Scan
|
||
Dalton Run w/o symmetry
|
||
|
||
Print level on unit LUPRI = 2 is 0
|
||
Print level on unit LUW4 = 2 is 5
|
||
|
||
@ (Integral direct) CC calculation.
|
||
|
||
@ This is a combination run starting with
|
||
@ a restricted, closed shell Hartree-Fock calculation
|
||
|
||
|
||
Initial molecular orbitals are obtained according to
|
||
".MOSTART EWMO " input option
|
||
|
||
Wave function specification
|
||
============================
|
||
|
||
For the specification of the Coupled Cluster: see later.
|
||
|
||
@ Wave function type --- CC ---
|
||
@ Number of closed shell electrons 14
|
||
@ Number of electrons in active shells 0
|
||
@ Total charge of the molecule 0
|
||
|
||
@ Spin multiplicity and 2 M_S 1 0
|
||
@ Total number of symmetries 4 (point group: C2v)
|
||
@ Reference state symmetry 1 (irrep name : A1 )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4
|
||
@ | A1 B1 B2 A2
|
||
--- | --- --- --- ---
|
||
@ Total number of orbitals 30 | 16 6 6 2
|
||
@ Number of basis functions 30 | 16 6 6 2
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 7 | 5 1 1 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
|
||
-Implicit frozen core calculation
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 14 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
@ 1 -123.932943690 1.61D+00 -1.24D+02 5 1 1 0
|
||
Virial theorem: -V/T = 1.998752
|
||
@ MULPOP B 0.26; F -0.26;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -124.093323417 3.50D-01 -1.60D-01 5 1 1 0
|
||
Virial theorem: -V/T = 1.998526
|
||
@ MULPOP B 0.06; F -0.06;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -124.104514552 8.73D-02 -1.12D-02 5 1 1 0
|
||
Virial theorem: -V/T = 1.999385
|
||
@ MULPOP B 0.04; F -0.04;
|
||
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -124.105475461 2.04D-02 -9.61D-04 5 1 1 0
|
||
Virial theorem: -V/T = 1.999200
|
||
@ MULPOP B 0.04; F -0.04;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -124.105517461 7.28D-03 -4.20D-05 5 1 1 0
|
||
Virial theorem: -V/T = 1.999379
|
||
@ MULPOP B 0.03; F -0.03;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -124.105520633 2.13D-03 -3.17D-06 5 1 1 0
|
||
Virial theorem: -V/T = 1.999271
|
||
@ MULPOP B 0.04; F -0.04;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -124.105520892 1.73D-04 -2.60D-07 5 1 1 0
|
||
Virial theorem: -V/T = 1.999293
|
||
@ MULPOP B 0.04; F -0.04;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -124.105520898 3.06D-05 -5.54D-09 5 1 1 0
|
||
Virial theorem: -V/T = 1.999291
|
||
@ MULPOP B 0.04; F -0.04;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -124.105520898 3.00D-06 -1.29D-10 5 1 1 0
|
||
Virial theorem: -V/T = 1.999292
|
||
@ MULPOP B 0.04; F -0.04;
|
||
-----------------------------------------------------------------------------
|
||
@ 10 -124.105520898 4.34D-07 -1.36D-12 5 1 1 0
|
||
|
||
@ *** DIIS converged in 10 iterations !
|
||
@ Converged SCF energy, gradient: -124.105520897960 4.34D-07
|
||
- total time used in SIRFCK : 0.00 seconds
|
||
|
||
|
||
*** SCF orbital energy analysis ***
|
||
|
||
Only the 20 lowest virtual orbital energies printed in each symmetry.
|
||
|
||
Number of electrons : 14
|
||
Orbital occupations : 5 1 1 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 A1 -26.39390768 -7.70852059 -1.72928740 -0.87483516 -0.39664171
|
||
0.24270593 0.45414474 0.75609724 0.88248389 1.20302444
|
||
1.68129840 1.72415527 2.30100151 3.90382863 4.55279407
|
||
8.03723137
|
||
|
||
2 B1 -0.76051026 0.11285375 0.47819586 1.05129529 1.51420052
|
||
4.11058340
|
||
|
||
3 B2 -0.76051026 0.11285375 0.47819586 1.05129529 1.51420052
|
||
4.11058340
|
||
|
||
4 A2 0.88248389 3.90382863
|
||
|
||
E(LUMO) : 0.11285375 au (symmetry 2)
|
||
- E(HOMO) : -0.39664171 au (symmetry 1)
|
||
------------------------------------------
|
||
gap : 0.50949546 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.032 0.008
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -124.105520897960
|
||
@ Nuclear repulsion: 19.565217391304
|
||
@ Electronic energy: -143.670738289264
|
||
|
||
@ Final gradient norm: 0.000000434025
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 15:38:22 2019
|
||
Host name : nazare076.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 9Oct19 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (A1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 B :s 0.0003 1.0020 -0.0207 -0.0010 -0.0163 -0.0966 -0.5576
|
||
2 B :s 0.0009 0.0119 0.2284 -0.4908 0.7178 -0.2464 -2.4458
|
||
3 B :s -0.0001 -0.0032 -0.1091 0.2579 0.2090 1.0014 3.3289
|
||
4 B :pz 0.0007 0.0116 0.2152 -0.3747 -0.5463 0.1594 0.7289
|
||
5 B :pz 0.0000 -0.0057 -0.1027 0.2137 0.1261 1.1124 -0.7865
|
||
6 B :dxx 0.0000 -0.0018 -0.0136 0.0160 0.0103 -0.0261 -0.1833
|
||
7 B :dyy 0.0000 -0.0018 -0.0136 0.0160 0.0103 -0.0261 -0.1833
|
||
8 B :dzz 0.0001 0.0011 0.0280 -0.0420 -0.0342 0.0038 -0.1838
|
||
9 F :s 1.0006 0.0003 -0.0006 -0.0030 -0.0033 0.0347 0.0089
|
||
10 F :s 0.0043 0.0038 0.9413 0.2397 -0.1076 -0.1931 -0.0068
|
||
11 F :s -0.0025 -0.0102 -0.1099 0.1945 0.0112 -0.7926 -0.0893
|
||
12 F :pz -0.0013 -0.0030 -0.1333 0.8823 0.2041 0.0549 -0.1005
|
||
13 F :pz 0.0013 0.0054 0.0549 -0.1066 -0.0234 0.0698 0.0339
|
||
14 F :dxx -0.0006 0.0002 -0.0001 0.0014 0.0015 0.0175 0.0046
|
||
15 F :dyy -0.0006 0.0002 -0.0001 0.0014 0.0015 0.0175 0.0046
|
||
16 F :dzz -0.0006 0.0007 0.0114 -0.0182 -0.0046 0.0097 0.0063
|
||
|
||
Orbital 8 9 10 11 12 13 14
|
||
1 B :s -0.1822 0.0000 -0.7127 0.0639 -0.1938 0.5405 0.0000
|
||
2 B :s -0.9716 -0.0000 -3.3327 -1.2190 0.4354 1.4492 0.0000
|
||
3 B :s 1.2292 0.0000 1.7502 -0.6918 0.9341 -0.7650 -0.0000
|
||
4 B :pz -1.0175 0.0000 -2.0683 1.1985 0.0412 1.8115 -0.0000
|
||
5 B :pz 1.1219 -0.0000 1.0916 -0.4464 0.3194 -0.3151 0.0000
|
||
6 B :dxx -0.2517 0.4987 0.3513 0.4563 -0.5428 0.1117 0.0553
|
||
7 B :dyy -0.2517 -0.4987 0.3513 0.4563 -0.5428 0.1117 -0.0553
|
||
8 B :dzz 0.3916 -0.0000 -0.3776 1.2054 0.0071 0.5784 -0.0000
|
||
9 F :s 0.0519 0.0000 0.0442 -0.1252 0.0823 0.7343 0.0000
|
||
10 F :s 0.3001 0.0000 0.5189 -0.6189 0.3057 2.8384 0.0000
|
||
11 F :s -0.7512 -0.0000 0.9075 -0.4822 -0.8855 -5.4488 -0.0000
|
||
12 F :pz -0.5745 -0.0000 0.1999 0.5406 1.2051 -0.0474 -0.0000
|
||
13 F :pz 0.2568 0.0000 -1.6273 0.0166 -1.4991 1.2468 0.0000
|
||
14 F :dxx 0.0189 0.0133 0.0311 -0.0208 0.0215 0.0979 -0.5016
|
||
15 F :dyy 0.0189 -0.0133 0.0311 -0.0208 0.0215 0.0979 0.5016
|
||
16 F :dzz -0.0054 -0.0000 -0.0268 -0.0531 0.0232 0.2466 0.0000
|
||
|
||
Orbital 15
|
||
1 B :s -0.5572
|
||
2 B :s -2.2907
|
||
3 B :s 1.2208
|
||
4 B :pz -1.6925
|
||
5 B :pz 0.7631
|
||
6 B :dxx 0.1236
|
||
7 B :dyy 0.1236
|
||
8 B :dzz -0.2473
|
||
9 F :s -0.3035
|
||
10 F :s -1.1711
|
||
11 F :s 2.4562
|
||
12 F :pz 0.0559
|
||
13 F :pz -1.0476
|
||
14 F :dxx -0.3105
|
||
15 F :dyy -0.3105
|
||
16 F :dzz 0.6112
|
||
|
||
Molecular orbitals for symmetry species 2 (B1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6
|
||
1 B :px -0.2222 -0.5951 1.7141 0.1331 -0.2804 0.3405
|
||
2 B :px 0.0662 -0.5119 -1.7471 0.0965 -0.2018 -0.1209
|
||
3 B :dxz -0.0511 -0.0072 -0.0058 1.1707 -0.4298 0.3641
|
||
4 F :px -0.9273 0.3188 -0.1173 -0.3851 -1.3025 0.1141
|
||
5 F :px 0.0079 0.1389 0.0165 -0.2684 2.0053 -0.3922
|
||
6 F :dxz 0.0197 0.0063 -0.0249 -0.0282 0.0487 1.0346
|
||
|
||
Molecular orbitals for symmetry species 3 (B2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6
|
||
1 B :py -0.2222 -0.5951 1.7141 0.1331 -0.2804 0.3405
|
||
2 B :py 0.0662 -0.5119 -1.7471 0.0965 -0.2018 -0.1209
|
||
3 B :dyz -0.0511 -0.0072 -0.0058 1.1707 -0.4298 0.3641
|
||
4 F :py -0.9273 0.3188 -0.1173 -0.3851 -1.3025 0.1141
|
||
5 F :py 0.0079 0.1389 0.0165 -0.2684 2.0053 -0.3922
|
||
6 F :dyz 0.0197 0.0063 -0.0249 -0.0282 0.0487 1.0346
|
||
|
||
Molecular orbitals for symmetry species 4 (A2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2
|
||
1 B :dxy -0.9974 -0.1106
|
||
2 F :dxy -0.0265 1.0032
|
||
|
||
Total CPU time used in SIRIUS : 0.06 seconds
|
||
Total wall time used in SIRIUS : 0.01 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 15:38:22 2019
|
||
Host name : nazare076.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
I am freezing!
|
||
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.3939
|
||
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.7085
|
||
In total frozen-core per symmetry-class: 2 0 0 0
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 43
|
||
Number of t2 amplitudes : 1894
|
||
Total number of amplitudes in ccsd : 1937
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -124.3572046533218298
|
||
Iter. 1: Coupled cluster CC2 energy : -124.3568941400876895
|
||
Iter. 2: Coupled cluster CC2 energy : -124.3604923539875102
|
||
Iter. 3: Coupled cluster CC2 energy : -124.3617427647289446
|
||
Iter. 4: Coupled cluster CC2 energy : -124.3617390792424828
|
||
Iter. 5: Coupled cluster CC2 energy : -124.3617326244229133
|
||
Iter. 6: Coupled cluster CC2 energy : -124.3617342978748184
|
||
Iter. 7: Coupled cluster CC2 energy : -124.3617345362460469
|
||
Iter. 8: Coupled cluster CC2 energy : -124.3617343778303024
|
||
Iter. 9: Coupled cluster CC2 energy : -124.3617343727284492
|
||
|
||
CC2 energy converged to within 0.10D-07 is -124.361734372728
|
||
Final 2-norm of the CC vector function: 8.14148239D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -124.1055208980
|
||
|
||
Total MP2 energy: -124.3572046533
|
||
|
||
Total CC2 energy: -124.3617343727
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+--------------------------+
|
||
! CC2 Excitation Energies !
|
||
+--------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1937
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 23
|
||
Start vector guessed from diagonal
|
||
... selected element no. 24
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3934843586 10.7072540615
|
||
2 0.4700017531 12.7893982817
|
||
3 0.5262926268 14.3211508739
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -123.968250014165264
|
||
@@ 1 2 -123.891732619672922
|
||
@@ 1 3 -123.835441745958050
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7073 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5201 %
|
||
|
||
Double Excitation Contribution : 2.4799 %
|
||
|
||
||T1||/||T2|| : 6.2709
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 23 | | 0.970608 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.040289 |
|
||
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.091584 |
|
||
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.035896 |
|
||
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.035896 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
Printed all single excitations greater than 0.197505
|
||
|
||
Printed all double excitations greater than 0.031495
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7894 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4461 %
|
||
|
||
Double Excitation Contribution : 4.5539 %
|
||
|
||
||T1||/||T2|| : 4.5781
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 34 | | -0.673297 |
|
||
| 3 3 | 1 1 | 39 | | 0.673302 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.080566 |
|
||
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.080566 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9590
|
||
|
||
Printed all single excitations greater than 0.195393
|
||
|
||
Printed all double excitations greater than 0.042680
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3212 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5469 %
|
||
|
||
Double Excitation Contribution : 6.4531 %
|
||
|
||
||T1||/||T2|| : 3.8074
|
||
|
||
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 | 24 | | 0.226499 |
|
||
| 2 2 | 1 1 | 34 | | 0.638702 |
|
||
| 3 3 | 1 1 | 39 | | 0.638708 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.082059 |
|
||
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.136153 |
|
||
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.082053 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9483
|
||
|
||
Printed all single excitations greater than 0.193439
|
||
|
||
Printed all double excitations greater than 0.050806
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3831
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 23
|
||
Start vector guessed from diagonal
|
||
... selected element no. 24
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3478091713 9.4643689932
|
||
2 0.4389251261 11.9437602449
|
||
3 0.4554088343 12.3923047634
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -124.013925201384595
|
||
@@ 1 2 -123.922809246659966
|
||
@@ 1 3 -123.906325538405582
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4644 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5054 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1314 % / 0.3632 %
|
||
|
||
||T1||/||T2|| : 14.1832
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 23 | | 0.974789 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.030084 |
|
||
| 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | 0.018185 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9754
|
||
|
||
|
||
Printed all single excitations greater than 0.199505
|
||
|
||
|
||
Printed all double excitations greater than 0.014066
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9438 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5049 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7630 % / 0.7320 %
|
||
|
||
||T1||/||T2|| : 8.1171
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 34 | | 0.675502 |
|
||
| 3 3 | 1 1 | 39 | | 0.675516 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.057770 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9571
|
||
|
||
|
||
Printed all single excitations greater than 0.198499
|
||
|
||
|
||
Printed all double excitations greater than 0.024454
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3923 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3487 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4353 % / 1.2160 %
|
||
|
||
||T1||/||T2|| : 7.7173
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 34 | | -0.680638 |
|
||
| 3 3 | 1 1 | 39 | | 0.680642 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | 0.066208 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9648
|
||
|
||
|
||
Printed all single excitations greater than 0.198342
|
||
|
||
|
||
Printed all double excitations greater than 0.025701
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1680
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no. 12
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2525282710 6.8716438055
|
||
2 0.5355123283 14.5720317133
|
||
3 0.5789520943 15.7540878771
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -124.109206101747475
|
||
@@ 2 2 -123.826222044473440
|
||
@@ 2 3 -123.782782278429096
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8716 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5771 %
|
||
|
||
Double Excitation Contribution : 2.4229 %
|
||
|
||
||T1||/||T2|| : 6.3461
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 11 | | 0.966146 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.052012 |
|
||
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.041793 |
|
||
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.054512 |
|
||
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.045845 |
|
||
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.046183 |
|
||
| 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.045845 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9732
|
||
|
||
Printed all single excitations greater than 0.197562
|
||
|
||
Printed all double excitations greater than 0.031131
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5720 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1113 %
|
||
|
||
Double Excitation Contribution : 2.8887 %
|
||
|
||
||T1||/||T2|| : 5.7981
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 3 | 12 | | 0.949673 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.130260 |
|
||
| 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.034358 |
|
||
| 1 1 2 1 | 7 7 1 2 | 22 18 | 498 | 0.038387 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9599
|
||
|
||
Printed all single excitations greater than 0.197090
|
||
|
||
Printed all double excitations greater than 0.033992
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7541 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4078 %
|
||
|
||
Double Excitation Contribution : 5.5922 %
|
||
|
||
||T1||/||T2|| : 4.1088
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 6 | | 0.921506 |
|
||
| 2 1 | 2 3 | 12 | | 0.205503 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 9 1 1 | 5 9 | 229 | -0.070883 |
|
||
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.091695 |
|
||
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | -0.103175 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9568
|
||
|
||
Printed all single excitations greater than 0.194327
|
||
|
||
Printed all double excitations greater than 0.047296
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3332
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no. 12
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1348049942 3.6682304916
|
||
2 0.5100469048 13.8790822908
|
||
3 0.5518182578 15.0157386270
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -124.226929378492088
|
||
@@ 2 2 -123.851687467957021
|
||
@@ 2 3 -123.809916114930957
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6682 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.7357 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0561 % / 0.2083 %
|
||
|
||
||T1||/||T2|| : 19.4247
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 11 | | 0.957626 |
|
||
| 2 1 | 2 3 | 12 | | -0.276806 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.018613 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9970
|
||
|
||
|
||
Printed all single excitations greater than 0.199735
|
||
|
||
|
||
Printed all double excitations greater than 0.010283
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8791 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6731 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0694 % / 0.2575 %
|
||
|
||
||T1||/||T2|| : 17.4619
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 11 | | 0.269156 |
|
||
| 2 1 | 2 3 | 12 | | 0.951188 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.011903 |
|
||
| 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.011570 |
|
||
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.017213 |
|
||
| 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.014526 |
|
||
| 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | 0.020238 |
|
||
| 1 1 2 1 | 7 7 1 2 | 22 18 | (-) 498 | -0.012287 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9892
|
||
|
||
|
||
Printed all single excitations greater than 0.199673
|
||
|
||
|
||
Printed all double excitations greater than 0.011435
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0157 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1180 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5910 % / 1.2910 %
|
||
|
||
||T1||/||T2|| : 7.2205
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 6 | | 0.945435 |
|
||
| 2 1 | 2 2 | 7 | | -0.243682 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 229 | 0.031359 |
|
||
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | -0.040976 |
|
||
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.045895 |
|
||
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.044138 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
|
||
Printed all single excitations greater than 0.198109
|
||
|
||
|
||
Printed all double excitations greater than 0.027437
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1680
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no. 12
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2525282710 6.8716438055
|
||
2 0.5355123283 14.5720317133
|
||
3 0.5789520943 15.7540878771
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -124.109206101747475
|
||
@@ 3 2 -123.826222044473425
|
||
@@ 3 3 -123.782782278429096
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8716 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5771 %
|
||
|
||
Double Excitation Contribution : 2.4229 %
|
||
|
||
||T1||/||T2|| : 6.3461
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 11 | | 0.966146 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.052012 |
|
||
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.041793 |
|
||
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.054512 |
|
||
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.045845 |
|
||
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.046183 |
|
||
| 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.045845 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9732
|
||
|
||
Printed all single excitations greater than 0.197562
|
||
|
||
Printed all double excitations greater than 0.031131
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5720 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1113 %
|
||
|
||
Double Excitation Contribution : 2.8887 %
|
||
|
||
||T1||/||T2|| : 5.7981
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 3 | 12 | | 0.949673 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.130260 |
|
||
| 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.034358 |
|
||
| 1 1 3 1 | 5 7 1 2 | 22 18 | 498 | 0.038387 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9599
|
||
|
||
Printed all single excitations greater than 0.197090
|
||
|
||
Printed all double excitations greater than 0.033992
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7541 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4078 %
|
||
|
||
Double Excitation Contribution : 5.5922 %
|
||
|
||
||T1||/||T2|| : 4.1088
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 6 | | 0.921506 |
|
||
| 3 1 | 2 3 | 12 | | 0.205503 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 9 1 1 | 5 9 | 229 | -0.070883 |
|
||
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.103175 |
|
||
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | -0.091695 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9568
|
||
|
||
Printed all single excitations greater than 0.194327
|
||
|
||
Printed all double excitations greater than 0.047296
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3332
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no. 12
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1348049942 3.6682304916
|
||
2 0.5100469048 13.8790822908
|
||
3 0.5518182578 15.0157386270
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -124.226929378492088
|
||
@@ 3 2 -123.851687467957021
|
||
@@ 3 3 -123.809916114930957
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6682 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.7357 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0561 % / 0.2083 %
|
||
|
||
||T1||/||T2|| : 19.4247
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 11 | | 0.957626 |
|
||
| 3 1 | 2 3 | 12 | | -0.276806 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.018613 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9970
|
||
|
||
|
||
Printed all single excitations greater than 0.199735
|
||
|
||
|
||
Printed all double excitations greater than 0.010283
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8791 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6731 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0694 % / 0.2575 %
|
||
|
||
||T1||/||T2|| : 17.4619
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 11 | | 0.269156 |
|
||
| 3 1 | 2 3 | 12 | | 0.951188 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.011903 |
|
||
| 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.011570 |
|
||
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.017213 |
|
||
| 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.014526 |
|
||
| 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | 0.020238 |
|
||
| 1 1 3 1 | 5 7 1 2 | 22 18 | (-) 498 | -0.012287 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9892
|
||
|
||
|
||
Printed all single excitations greater than 0.199673
|
||
|
||
|
||
Printed all double excitations greater than 0.011435
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0157 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1180 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5910 % / 1.2910 %
|
||
|
||
||T1||/||T2|| : 7.2205
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 6 | | 0.945435 |
|
||
| 3 1 | 2 2 | 7 | | -0.243682 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 229 | 0.031359 |
|
||
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.044138 |
|
||
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | 0.045895 |
|
||
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | 0.040976 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
|
||
Printed all single excitations greater than 0.198109
|
||
|
||
|
||
Printed all double excitations greater than 0.027437
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1488
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 12
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no.307
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4693801077 12.7724824502
|
||
2 0.4700031783 12.7894370658
|
||
3 0.8203209229 22.3220678090
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -123.892354265063432
|
||
@@ 4 2 -123.891731194383993
|
||
@@ 4 3 -123.541413449809653
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7725 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7103 %
|
||
|
||
Double Excitation Contribution : 5.2897 %
|
||
|
||
||T1||/||T2|| : 4.2314
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 12 | | -0.670141 |
|
||
| 3 2 | 1 1 | 7 | | 0.670141 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.073092 |
|
||
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.073092 |
|
||
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.073092 |
|
||
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.073092 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9589
|
||
|
||
Printed all single excitations greater than 0.194638
|
||
|
||
Printed all double excitations greater than 0.045999
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7894 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0764 %
|
||
|
||
Double Excitation Contribution : 5.9236 %
|
||
|
||
||T1||/||T2|| : 3.9852
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 12 | | 0.668450 |
|
||
| 3 2 | 1 1 | 7 | | 0.668450 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.083604 |
|
||
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.076368 |
|
||
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.076368 |
|
||
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.083604 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9588
|
||
|
||
Printed all single excitations greater than 0.193986
|
||
|
||
Printed all double excitations greater than 0.048677
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3221 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2373 %
|
||
|
||
Double Excitation Contribution : 6.7627 %
|
||
|
||
||T1||/||T2|| : 3.7131
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 1 | 13 | | 0.665695 |
|
||
| 3 2 | 2 1 | 8 | | 0.665695 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 11 2 2 | 4 22 | 1124 | -0.077614 |
|
||
| 2 1 3 1 | 4 10 1 2 | 15 21 | 1119 | -0.083914 |
|
||
| 4 2 1 2 | 2 2 3 1 | 6 35 | 1334 | -0.077614 |
|
||
| 3 2 2 2 | 5 2 1 1 | 11 35 | 1339 | -0.083914 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9552
|
||
|
||
Printed all single excitations greater than 0.193119
|
||
|
||
Printed all double excitations greater than 0.052010
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2960
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 12
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4554087652 12.3923028818
|
||
2 0.4678265462 12.7302078923
|
||
3 0.8200984431 22.3160138243
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -123.906325607551139
|
||
@@ 4 2 -123.893907826527766
|
||
@@ 4 3 -123.541635929659734
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3923 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3487 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4353 % / 1.2160 %
|
||
|
||
||T1||/||T2|| : 7.7174
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 12 | | 0.680641 |
|
||
| 3 2 | 1 1 | 7 | | 0.680641 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.034936 |
|
||
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.031265 |
|
||
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.031265 |
|
||
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.034936 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9649
|
||
|
||
|
||
Printed all single excitations greater than 0.198342
|
||
|
||
|
||
Printed all double excitations greater than 0.025701
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7302 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1225 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4596 % / 1.4179 %
|
||
|
||
||T1||/||T2|| : 7.2292
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 12 | | 0.682185 |
|
||
| 3 2 | 1 1 | 7 | | -0.682185 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.040847 |
|
||
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.033450 |
|
||
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.033450 |
|
||
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.040847 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9676
|
||
|
||
|
||
Printed all single excitations greater than 0.198114
|
||
|
||
|
||
Printed all double excitations greater than 0.027405
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3160 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7249 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6211 % / 1.6540 %
|
||
|
||
||T1||/||T2|| : 6.5539
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 1 | 13 | | 0.679071 |
|
||
| 3 2 | 2 1 | 8 | | 0.679071 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 11 2 2 | 4 22 | (-) 1124 | 0.038595 |
|
||
| 3 1 2 1 | 4 8 1 2 | 10 19 | (+) 1082 | 0.031915 |
|
||
| 2 1 3 1 | 4 10 1 2 | 15 21 | (-) 1119 | 0.041813 |
|
||
| 4 2 1 2 | 2 2 3 1 | 6 35 | (+) 1334 | -0.031915 |
|
||
| 4 2 1 2 | 2 2 3 1 | 6 35 | (-) 1334 | 0.038595 |
|
||
| 3 2 2 2 | 5 2 1 1 | 11 35 | (-) 1339 | 0.041813 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9648
|
||
|
||
|
||
Printed all single excitations greater than 0.197712
|
||
|
||
|
||
Printed all double excitations greater than 0.030167
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 43
|
||
Number of t2 amplitudes : 1894
|
||
Total number of amplitudes in ccsd : 1937
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -124.3617343727284492
|
||
Iter. 1: Coupled cluster CCSD energy : -124.3638377386373435
|
||
Iter. 2: Coupled cluster CCSD energy : -124.3719298979610670
|
||
Iter. 3: Coupled cluster CCSD energy : -124.3727595450045413
|
||
Iter. 4: Coupled cluster CCSD energy : -124.3725625801703245
|
||
Iter. 5: Coupled cluster CCSD energy : -124.3725615080849281
|
||
Iter. 6: Coupled cluster CCSD energy : -124.3725331359423052
|
||
Iter. 7: Coupled cluster CCSD energy : -124.3725308306255783
|
||
Iter. 8: Coupled cluster CCSD energy : -124.3725304597605117
|
||
Iter. 9: Coupled cluster CCSD energy : -124.3725305051035406
|
||
Iter. 10: Coupled cluster CCSD energy : -124.3725303980816079
|
||
Iter. 11: Coupled cluster CCSD energy : -124.3725304037371444
|
||
|
||
CCSD energy converged to within 0.10D-07 is -124.372530403737
|
||
Final 2-norm of the CC vector function: 4.99867812D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -124.1055208980
|
||
|
||
Total RSTAR energy: -124.3617343727
|
||
|
||
Total CCSD energy: -124.3725304037
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
Gamma-intermediate calculated
|
||
BF-intermediate calculated
|
||
C-intermediate calculated
|
||
D-intermediate calculated
|
||
|
||
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating triplet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
Triplet D and CD intermediate calculated
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+---------------------------+
|
||
! CCSD Excitation Energies !
|
||
+---------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1937
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3962956637 10.7837535663
|
||
2 0.4461150098 12.1394069341
|
||
3 0.4999004628 13.6029835598
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -123.976234740015855
|
||
@@ 1 2 -123.926415393916130
|
||
@@ 1 3 -123.872629940944023
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7838 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1470 %
|
||
|
||
Double Excitation Contribution : 4.8530 %
|
||
|
||
||T1||/||T2|| : 4.4279
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 23 | | 0.962493 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.055985 |
|
||
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.127913 |
|
||
| 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | 0.061396 |
|
||
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.048174 |
|
||
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.048174 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9769
|
||
|
||
Printed all single excitations greater than 0.195087
|
||
|
||
Printed all double excitations greater than 0.044059
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1394 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 55.8919 %
|
||
|
||
Double Excitation Contribution : 44.1081 %
|
||
|
||
||T1||/||T2|| : 1.1257
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 4 3 | 26 | | 0.169868 |
|
||
| 2 2 | 1 1 | 34 | | -0.500363 |
|
||
| 3 3 | 1 1 | 39 | | 0.500363 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.383854 |
|
||
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.230374 |
|
||
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.383854 |
|
||
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.230374 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9646
|
||
|
||
Printed all single excitations greater than 0.149522
|
||
|
||
Printed all double excitations greater than 0.132828
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6030 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 63.3937 %
|
||
|
||
Double Excitation Contribution : 36.6063 %
|
||
|
||
||T1||/||T2|| : 1.3160
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 4 3 | 26 | | -0.162519 |
|
||
| 2 2 | 1 1 | 34 | | -0.535534 |
|
||
| 3 3 | 1 1 | 39 | | 0.535534 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.345187 |
|
||
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | -0.203802 |
|
||
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.345187 |
|
||
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.203802 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9599
|
||
|
||
Printed all single excitations greater than 0.159240
|
||
|
||
Printed all double excitations greater than 0.121006
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3831
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3541246854 9.6362228719
|
||
2 0.4406036411 11.9894349633
|
||
3 0.4589434262 12.4884859007
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -124.018405718363468
|
||
@@ 1 2 -123.931926762599204
|
||
@@ 1 3 -123.913586977546686
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6362 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0784 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1603 % / 0.7614 %
|
||
|
||
||T1||/||T2|| : 10.3683
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 23 | | 0.974319 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.042838 |
|
||
| 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | 0.031104 |
|
||
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.021652 |
|
||
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.019401 |
|
||
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.021652 |
|
||
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.019401 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
|
||
Printed all single excitations greater than 0.199076
|
||
|
||
|
||
Printed all double excitations greater than 0.019200
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9894 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3239 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6820 % / 0.9941 %
|
||
|
||
||T1||/||T2|| : 7.6591
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 34 | | 0.673443 |
|
||
| 3 3 | 1 1 | 39 | | 0.673444 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.045399 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9535
|
||
|
||
|
||
Printed all single excitations greater than 0.198317
|
||
|
||
|
||
Printed all double excitations greater than 0.025893
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4885 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2033 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4263 % / 1.3704 %
|
||
|
||
||T1||/||T2|| : 7.3931
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 34 | | -0.678147 |
|
||
| 3 3 | 1 1 | 39 | | 0.678147 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | 0.055810 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9607
|
||
|
||
|
||
Printed all single excitations greater than 0.198195
|
||
|
||
|
||
Printed all double excitations greater than 0.026808
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1680
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2527444988 6.8775276626
|
||
2 0.5248195735 14.2810670543
|
||
3 0.5865486665 15.9608011211
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -124.119785904980176
|
||
@@ 2 2 -123.847710830278558
|
||
@@ 2 3 -123.785981737270063
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8775 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1823 %
|
||
|
||
Double Excitation Contribution : 4.8177 %
|
||
|
||
||T1||/||T2|| : 4.4449
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 11 | | 0.953544 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.092765 |
|
||
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.053697 |
|
||
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.093545 |
|
||
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.063089 |
|
||
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.061312 |
|
||
| 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.063089 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9702
|
||
|
||
Printed all single excitations greater than 0.195123
|
||
|
||
Printed all double excitations greater than 0.043898
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2811 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.7773 %
|
||
|
||
Double Excitation Contribution : 11.2227 %
|
||
|
||
||T1||/||T2|| : 2.8126
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 3 | 12 | | 0.913598 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.284642 |
|
||
| 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.086497 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9608
|
||
|
||
Printed all single excitations greater than 0.188443
|
||
|
||
Printed all double excitations greater than 0.067001
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9608 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.8928 %
|
||
|
||
Double Excitation Contribution : 9.1072 %
|
||
|
||
||T1||/||T2|| : 3.1592
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 6 | | 0.902701 |
|
||
| 2 1 | 2 2 | 7 | | -0.195093 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 9 1 1 | 5 9 | 229 | -0.062371 |
|
||
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.065734 |
|
||
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.096878 |
|
||
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | -0.077175 |
|
||
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.123951 |
|
||
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.062832 |
|
||
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | -0.061323 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9484
|
||
|
||
Printed all single excitations greater than 0.190675
|
||
|
||
Printed all double excitations greater than 0.060356
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3332
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1425512152 3.8790158877
|
||
2 0.5154426311 14.0259074717
|
||
3 0.5593108298 15.2196218834
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -124.229979188487988
|
||
@@ 2 2 -123.857087772685347
|
||
@@ 2 3 -123.813219573902032
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8790 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5269 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0594 % / 0.4138 %
|
||
|
||
||T1||/||T2|| : 14.5037
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 11 | | 0.956627 |
|
||
| 2 1 | 2 3 | 12 | | -0.276784 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.020420 |
|
||
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.026895 |
|
||
| 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.019502 |
|
||
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.014139 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9967
|
||
|
||
|
||
Printed all single excitations greater than 0.199526
|
||
|
||
|
||
Printed all double excitations greater than 0.013757
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0259 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1601 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0927 % / 0.7471 %
|
||
|
||
||T1||/||T2|| : 10.8659
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 11 | | 0.267594 |
|
||
| 2 1 | 2 3 | 12 | | 0.953499 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.020412 |
|
||
| 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.020840 |
|
||
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.032779 |
|
||
| 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | 0.019414 |
|
||
| 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.035103 |
|
||
| 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | 0.034104 |
|
||
| 1 1 2 1 | 7 7 1 2 | 22 18 | (-) 498 | -0.026367 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
|
||
Printed all single excitations greater than 0.199158
|
||
|
||
|
||
Printed all double excitations greater than 0.018329
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2196 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8545 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5012 % / 1.6442 %
|
||
|
||
||T1||/||T2|| : 6.7535
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 6 | | 0.945443 |
|
||
| 2 1 | 2 2 | 7 | | -0.256120 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.029323 |
|
||
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.035187 |
|
||
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.035237 |
|
||
| 1 1 2 1 | 7 5 1 2 | 22 16 | (+) 442 | -0.031564 |
|
||
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.035996 |
|
||
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.030684 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
|
||
Printed all single excitations greater than 0.197843
|
||
|
||
|
||
Printed all double excitations greater than 0.029295
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1680
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2527444988 6.8775276626
|
||
2 0.5248195735 14.2810670543
|
||
3 0.5865486665 15.9608011211
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -124.119785904980176
|
||
@@ 3 2 -123.847710830278558
|
||
@@ 3 3 -123.785981737270063
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8775 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1823 %
|
||
|
||
Double Excitation Contribution : 4.8177 %
|
||
|
||
||T1||/||T2|| : 4.4449
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 11 | | 0.953544 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.092765 |
|
||
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.053697 |
|
||
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.093545 |
|
||
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.063089 |
|
||
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.061312 |
|
||
| 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.063089 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9702
|
||
|
||
Printed all single excitations greater than 0.195123
|
||
|
||
Printed all double excitations greater than 0.043898
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2811 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.7773 %
|
||
|
||
Double Excitation Contribution : 11.2227 %
|
||
|
||
||T1||/||T2|| : 2.8126
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 3 | 12 | | 0.913598 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.284642 |
|
||
| 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.086497 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9608
|
||
|
||
Printed all single excitations greater than 0.188443
|
||
|
||
Printed all double excitations greater than 0.067001
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9608 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.8928 %
|
||
|
||
Double Excitation Contribution : 9.1072 %
|
||
|
||
||T1||/||T2|| : 3.1592
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 6 | | 0.902701 |
|
||
| 3 1 | 2 2 | 7 | | -0.195093 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 9 1 1 | 5 9 | 229 | -0.062371 |
|
||
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.077175 |
|
||
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.096878 |
|
||
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.062832 |
|
||
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | -0.065734 |
|
||
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.123951 |
|
||
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.061323 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9484
|
||
|
||
Printed all single excitations greater than 0.190675
|
||
|
||
Printed all double excitations greater than 0.060356
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3332
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1425512152 3.8790158877
|
||
2 0.5154426311 14.0259074717
|
||
3 0.5593108298 15.2196218834
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -124.229979188487988
|
||
@@ 3 2 -123.857087772685347
|
||
@@ 3 3 -123.813219573902046
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8790 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5269 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0594 % / 0.4138 %
|
||
|
||
||T1||/||T2|| : 14.5037
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 11 | | 0.956627 |
|
||
| 3 1 | 2 3 | 12 | | -0.276784 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.020420 |
|
||
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.026895 |
|
||
| 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.019502 |
|
||
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.014139 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9967
|
||
|
||
|
||
Printed all single excitations greater than 0.199526
|
||
|
||
|
||
Printed all double excitations greater than 0.013757
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0259 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1601 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0927 % / 0.7471 %
|
||
|
||
||T1||/||T2|| : 10.8659
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 11 | | 0.267594 |
|
||
| 3 1 | 2 3 | 12 | | 0.953499 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.020412 |
|
||
| 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.020840 |
|
||
| 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.019414 |
|
||
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.032779 |
|
||
| 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.035103 |
|
||
| 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | 0.034104 |
|
||
| 1 1 3 1 | 5 7 1 2 | 22 18 | (-) 498 | -0.026367 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
|
||
Printed all single excitations greater than 0.199158
|
||
|
||
|
||
Printed all double excitations greater than 0.018329
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2196 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8545 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5012 % / 1.6442 %
|
||
|
||
||T1||/||T2|| : 6.7535
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 6 | | 0.945443 |
|
||
| 3 1 | 2 2 | 7 | | -0.256120 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.029323 |
|
||
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.035237 |
|
||
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.035996 |
|
||
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | 0.035187 |
|
||
| 1 1 3 1 | 5 5 1 2 | 22 16 | (+) 442 | -0.031564 |
|
||
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.030684 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
|
||
Printed all single excitations greater than 0.197843
|
||
|
||
|
||
Printed all double excitations greater than 0.029295
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1488
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4461151086 12.1394096218
|
||
2 0.4742346842 12.9045821985
|
||
3 0.4999005333 13.6029854781
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -123.926415295142831
|
||
@@ 4 2 -123.898295719498449
|
||
@@ 4 3 -123.872629870449245
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1394 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 42.9469 %
|
||
|
||
Double Excitation Contribution : 57.0531 %
|
||
|
||
||T1||/||T2|| : 0.8676
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 12 | | 0.438608 |
|
||
| 3 2 | 1 1 | 7 | | 0.438608 |
|
||
| 4 1 | 1 3 | 5 | | 0.148902 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.672960 |
|
||
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.201942 |
|
||
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.201942 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9702
|
||
|
||
Printed all single excitations greater than 0.131068
|
||
|
||
Printed all double excitations greater than 0.151067
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9046 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2073 %
|
||
|
||
Double Excitation Contribution : 5.7927 %
|
||
|
||
||T1||/||T2|| : 4.0328
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 12 | | -0.666455 |
|
||
| 3 2 | 1 1 | 7 | | 0.666455 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.064265 |
|
||
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.064265 |
|
||
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.064265 |
|
||
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.064265 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9512
|
||
|
||
Printed all single excitations greater than 0.194121
|
||
|
||
Printed all double excitations greater than 0.048136
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6030 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 50.8975 %
|
||
|
||
Double Excitation Contribution : 49.1025 %
|
||
|
||
||T1||/||T2|| : 1.0181
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 12 | | 0.479858 |
|
||
| 3 2 | 1 1 | 7 | | 0.479858 |
|
||
| 4 1 | 1 3 | 5 | | -0.145620 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.618600 |
|
||
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.182615 |
|
||
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.182615 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9649
|
||
|
||
Printed all single excitations greater than 0.142685
|
||
|
||
Printed all double excitations greater than 0.140146
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2960
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4326722699 11.7736113722
|
||
2 0.4589417582 12.4884405123
|
||
3 0.4898460631 13.3293894255
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -123.939858133874509
|
||
@@ 4 2 -123.913588645538539
|
||
@@ 4 3 -123.882684340684705
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7736 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 60.2085 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7312 % / 39.0603 %
|
||
|
||
||T1||/||T2|| : 1.2301
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 12 | | 0.532959 |
|
||
| 3 2 | 1 1 | 7 | | -0.532959 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.560441 |
|
||
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.173624 |
|
||
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.173624 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9708
|
||
|
||
|
||
Printed all single excitations greater than 0.155188
|
||
|
||
|
||
Printed all double excitations greater than 0.126161
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4884 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2031 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4263 % / 1.3705 %
|
||
|
||
||T1||/||T2|| : 7.3928
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 12 | | 0.678150 |
|
||
| 3 2 | 1 1 | 7 | | 0.678150 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.030950 |
|
||
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.030950 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9600
|
||
|
||
|
||
Printed all single excitations greater than 0.198195
|
||
|
||
|
||
Printed all double excitations greater than 0.026809
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3294 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.8202 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4523 % / 11.7275 %
|
||
|
||
||T1||/||T2|| : 2.6852
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 12 | | 0.643292 |
|
||
| 3 2 | 1 1 | 7 | | -0.643292 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.290252 |
|
||
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.089235 |
|
||
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.089235 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9632
|
||
|
||
|
||
Printed all single excitations greater than 0.187425
|
||
|
||
|
||
Printed all double excitations greater than 0.069799
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 43
|
||
Number of t2 amplitudes : 1894
|
||
Total number of amplitudes in ccsd : 1937
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -124.3725304037371444
|
||
Iter. 1: Coupled cluster CC3 energy : -124.3791134133716554
|
||
Iter. 2: Coupled cluster CC3 energy : -124.3787593563661460
|
||
Iter. 3: Coupled cluster CC3 energy : -124.3791777942899301
|
||
Iter. 4: Coupled cluster CC3 energy : -124.3792495093826602
|
||
Iter. 5: Coupled cluster CC3 energy : -124.3792498645522642
|
||
Iter. 6: Coupled cluster CC3 energy : -124.3792491189027203
|
||
Iter. 7: Coupled cluster CC3 energy : -124.3792492965047671
|
||
Iter. 8: Coupled cluster CC3 energy : -124.3792492543051083
|
||
Iter. 9: Coupled cluster CC3 energy : -124.3792492593246806
|
||
|
||
CC3 energy converged to within 0.10D-07 is -124.379249259325
|
||
Final 2-norm of the CC vector function: 5.33046308D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -124.1055208980
|
||
|
||
Total RSTAR energy: -124.3725304037
|
||
|
||
Total CC3 energy: -124.3792492593
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
Gamma-intermediate calculated
|
||
BF-intermediate calculated
|
||
C-intermediate calculated
|
||
D-intermediate calculated
|
||
|
||
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating triplet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
Triplet D and CD intermediate calculated
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+--------------------------+
|
||
! CC3 Excitation Energies !
|
||
+--------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1937
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.499900
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3891708046 10.5898762876
|
||
2 0.4276651800 11.6373615263
|
||
3 0.4881625523 13.2835787666
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -123.990078454712247
|
||
@@ 1 2 -123.951584079320980
|
||
@@ 1 3 -123.891086707058989
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5899 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1369 %
|
||
|
||
Double Excitation Contribution : 5.8631 %
|
||
|
||
||T1||/||T2|| : 4.0070
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 23 | | 0.958795 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.060667 |
|
||
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.130796 |
|
||
| 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | 0.061773 |
|
||
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.060036 |
|
||
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.050058 |
|
||
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.060036 |
|
||
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.050058 |
|
||
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.055134 |
|
||
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.055134 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
Printed all single excitations greater than 0.194048
|
||
|
||
Printed all double excitations greater than 0.048428
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6374 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 33.9262 %
|
||
|
||
Double Excitation Contribution : 66.0738 %
|
||
|
||
||T1||/||T2|| : 0.7166
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 4 3 | 26 | | 0.195370 |
|
||
| 2 2 | 1 1 | 34 | | -0.376547 |
|
||
| 3 3 | 1 1 | 39 | | 0.376547 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.481694 |
|
||
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.279241 |
|
||
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.481694 |
|
||
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.279241 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9704
|
||
|
||
Printed all single excitations greater than 0.116492
|
||
|
||
Printed all double excitations greater than 0.162572
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2836 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 78.6323 %
|
||
|
||
Double Excitation Contribution : 21.3677 %
|
||
|
||
||T1||/||T2|| : 1.9183
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 34 | | -0.604345 |
|
||
| 3 3 | 1 1 | 39 | | 0.604345 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.231480 |
|
||
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | -0.130908 |
|
||
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.231481 |
|
||
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.130908 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9338
|
||
|
||
Printed all single excitations greater than 0.177350
|
||
|
||
Printed all double excitations greater than 0.092450
|
||
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= 0.488163
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.389223 10.591295
|
||
2 0.427773 11.640292
|
||
3 0.488205 13.284742
|
||
|
||
Converged root to diff. -0.000043 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -123.891043942347594
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5913 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1399 %
|
||
|
||
Double Excitation Contribution : 5.8601 %
|
||
|
||
||T1||/||T2|| : 4.0081
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 23 | | 0.958805 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.060650 |
|
||
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.130787 |
|
||
| 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | 0.061774 |
|
||
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.059999 |
|
||
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.050037 |
|
||
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.059999 |
|
||
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.050037 |
|
||
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.055121 |
|
||
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.055121 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
Printed all single excitations greater than 0.194051
|
||
|
||
Printed all double excitations greater than 0.048415
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6403 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 33.9921 %
|
||
|
||
Double Excitation Contribution : 66.0079 %
|
||
|
||
||T1||/||T2|| : 0.7176
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 4 3 | 26 | | 0.195319 |
|
||
| 2 2 | 1 1 | 34 | | -0.376970 |
|
||
| 3 3 | 1 1 | 39 | | 0.376970 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.481418 |
|
||
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.279134 |
|
||
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.481418 |
|
||
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.279134 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9704
|
||
|
||
Printed all single excitations greater than 0.116605
|
||
|
||
Printed all double excitations greater than 0.162491
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2847 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 78.6001 %
|
||
|
||
Double Excitation Contribution : 21.3999 %
|
||
|
||
||T1||/||T2|| : 1.9165
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 34 | | -0.604217 |
|
||
| 3 3 | 1 1 | 39 | | 0.604217 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.231829 |
|
||
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | -0.131154 |
|
||
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.231829 |
|
||
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.131154 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9338
|
||
|
||
Printed all single excitations greater than 0.177313
|
||
|
||
Printed all double excitations greater than 0.092520
|
||
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= 0.427773
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.389492 10.598626
|
||
2 0.428298 11.654574
|
||
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= 0.428298
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.389490 10.598575
|
||
2 0.428295 11.654487
|
||
|
||
Converged root to diff. 0.000003 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -123.950954732176100
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5986 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1644 %
|
||
|
||
Double Excitation Contribution : 5.8356 %
|
||
|
||
||T1||/||T2|| : 4.0170
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 23 | | 0.958909 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.060556 |
|
||
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.130752 |
|
||
| 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | 0.061784 |
|
||
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.059628 |
|
||
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.049813 |
|
||
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.059628 |
|
||
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.049813 |
|
||
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.054973 |
|
||
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.054973 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
Printed all single excitations greater than 0.194077
|
||
|
||
Printed all double excitations greater than 0.048314
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6545 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 34.3266 %
|
||
|
||
Double Excitation Contribution : 65.6734 %
|
||
|
||
||T1||/||T2|| : 0.7230
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 4 3 | 26 | | 0.195155 |
|
||
| 2 2 | 1 1 | 34 | | -0.379105 |
|
||
| 3 3 | 1 1 | 39 | | 0.379105 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.480052 |
|
||
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.278644 |
|
||
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.480052 |
|
||
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.278644 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9704
|
||
|
||
Printed all single excitations greater than 0.117178
|
||
|
||
Printed all double excitations greater than 0.162078
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.389490
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.389653 10.603001
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.389653
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.389653 10.602986
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -123.989596678587091
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6030 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1790 %
|
||
|
||
Double Excitation Contribution : 5.8210 %
|
||
|
||
||T1||/||T2|| : 4.0223
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 23 | | 0.958972 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.060508 |
|
||
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.130726 |
|
||
| 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | 0.061802 |
|
||
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.059425 |
|
||
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.049691 |
|
||
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.059425 |
|
||
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.049691 |
|
||
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.054858 |
|
||
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.054858 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
Printed all single excitations greater than 0.194092
|
||
|
||
Printed all double excitations greater than 0.048254
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3831
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.458943
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3474558440 9.4547544680
|
||
2 0.4423794873 12.0377581948
|
||
3 0.4594435704 12.5020955160
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -124.031793415290238
|
||
@@ 1 2 -123.936869772052205
|
||
@@ 1 3 -123.919805688961091
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4548 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8650 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2065 % / 0.9285 %
|
||
|
||
||T1||/||T2|| : 9.3330
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 23 | | 0.974483 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.043623 |
|
||
| 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | 0.031658 |
|
||
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.027209 |
|
||
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.023103 |
|
||
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.027209 |
|
||
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.023103 |
|
||
| 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | -0.023592 |
|
||
| 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | -0.023592 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
|
||
Printed all single excitations greater than 0.198862
|
||
|
||
|
||
Printed all double excitations greater than 0.021307
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0378 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6279 %
|
||
|
||
Double Excitation Contribution (+/-): 1.1018 % / 1.2703 %
|
||
|
||
||T1||/||T2|| : 6.4154
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 34 | | 0.670300 |
|
||
| 3 3 | 1 1 | 39 | | 0.670300 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.032807 |
|
||
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.032807 |
|
||
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.065783 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9514
|
||
|
||
|
||
Printed all single excitations greater than 0.197614
|
||
|
||
|
||
Printed all double excitations greater than 0.030803
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5021 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4188 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5764 % / 2.0048 %
|
||
|
||
||T1||/||T2|| : 6.1434
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 34 | | -0.674419 |
|
||
| 3 3 | 1 1 | 39 | | 0.674419 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | 0.077581 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9569
|
||
|
||
|
||
Printed all single excitations greater than 0.197402
|
||
|
||
|
||
Printed all double excitations greater than 0.032132
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.459444
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.347454 9.454712
|
||
2 0.442381 12.037810
|
||
3 0.459445 12.502146
|
||
|
||
Converged root to diff. -0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -123.919803844583981
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4547 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8650 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2065 % / 0.9285 %
|
||
|
||
||T1||/||T2|| : 9.3330
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 23 | | 0.974483 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.043623 |
|
||
| 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | 0.031658 |
|
||
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.027209 |
|
||
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.023103 |
|
||
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.027209 |
|
||
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.023103 |
|
||
| 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | -0.023592 |
|
||
| 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | -0.023592 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
|
||
Printed all single excitations greater than 0.198862
|
||
|
||
|
||
Printed all double excitations greater than 0.021307
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0378 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6279 %
|
||
|
||
Double Excitation Contribution (+/-): 1.1018 % / 1.2703 %
|
||
|
||
||T1||/||T2|| : 6.4154
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 34 | | 0.670300 |
|
||
| 3 3 | 1 1 | 39 | | 0.670300 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.032806 |
|
||
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.032806 |
|
||
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.065783 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9514
|
||
|
||
|
||
Printed all single excitations greater than 0.197614
|
||
|
||
|
||
Printed all double excitations greater than 0.030803
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5021 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4188 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5764 % / 2.0048 %
|
||
|
||
||T1||/||T2|| : 6.1434
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 34 | | -0.674419 |
|
||
| 3 3 | 1 1 | 39 | | 0.674419 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | 0.077581 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9569
|
||
|
||
|
||
Printed all single excitations greater than 0.197402
|
||
|
||
|
||
Printed all double excitations greater than 0.032132
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.442381
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.347507 9.456134
|
||
2 0.442387 12.037956
|
||
|
||
Converged root to diff. -0.000005 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -123.936862506279795
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4561 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8650 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2065 % / 0.9285 %
|
||
|
||
||T1||/||T2|| : 9.3331
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 23 | | 0.974480 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.043623 |
|
||
| 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | 0.031657 |
|
||
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.027207 |
|
||
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.023102 |
|
||
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.027207 |
|
||
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.023102 |
|
||
| 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | -0.023591 |
|
||
| 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | -0.023591 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
|
||
Printed all single excitations greater than 0.198862
|
||
|
||
|
||
Printed all double excitations greater than 0.021307
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0380 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6326 %
|
||
|
||
Double Excitation Contribution (+/-): 1.0986 % / 1.2688 %
|
||
|
||
||T1||/||T2|| : 6.4219
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 34 | | 0.670315 |
|
||
| 3 3 | 1 1 | 39 | | 0.670315 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.032780 |
|
||
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.032780 |
|
||
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.065627 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9514
|
||
|
||
|
||
Printed all single excitations greater than 0.197618
|
||
|
||
|
||
Printed all double excitations greater than 0.030773
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.347507
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.347899 9.466812
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.347899
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.347898 9.466782
|
||
|
||
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 -124.031351399919316
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4668 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8747 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2040 % / 0.9213 %
|
||
|
||
||T1||/||T2|| : 9.3736
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 23 | | 0.974491 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.043587 |
|
||
| 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | 0.031645 |
|
||
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.026957 |
|
||
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.022947 |
|
||
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.026957 |
|
||
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.022947 |
|
||
| 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | -0.023433 |
|
||
| 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | -0.023433 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
|
||
Printed all single excitations greater than 0.198872
|
||
|
||
|
||
Printed all double excitations greater than 0.021216
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1680
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.586549
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2497156404 6.7951082342
|
||
2 0.5215382432 14.1917775172
|
||
3 0.5779251057 15.7261420951
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -124.129533618922693
|
||
@@ 2 2 -123.857711016077801
|
||
@@ 2 3 -123.801324153651251
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7951 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6212 %
|
||
|
||
Double Excitation Contribution : 5.3788 %
|
||
|
||
||T1||/||T2|| : 4.1942
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 11 | | 0.952436 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.099835 |
|
||
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.056419 |
|
||
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.096616 |
|
||
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.063090 |
|
||
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.049661 |
|
||
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.061012 |
|
||
| 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.063090 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9715
|
||
|
||
Printed all single excitations greater than 0.194547
|
||
|
||
Printed all double excitations greater than 0.046384
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1918 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.8085 %
|
||
|
||
Double Excitation Contribution : 13.1915 %
|
||
|
||
||T1||/||T2|| : 2.5653
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 3 | 12 | | 0.901167 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.296185 |
|
||
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.079621 |
|
||
| 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.093175 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9565
|
||
|
||
Printed all single excitations greater than 0.186342
|
||
|
||
Printed all double excitations greater than 0.072640
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7261 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 80.4725 %
|
||
|
||
Double Excitation Contribution : 19.5275 %
|
||
|
||
||T1||/||T2|| : 2.0300
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 6 | | 0.842197 |
|
||
| 2 1 | 2 2 | 7 | | -0.189834 |
|
||
| 2 1 | 2 3 | 12 | | 0.187473 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.090825 |
|
||
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.107363 |
|
||
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | -0.099509 |
|
||
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.244253 |
|
||
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.129910 |
|
||
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | -0.138504 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9518
|
||
|
||
Printed all single excitations greater than 0.179413
|
||
|
||
Printed all double excitations greater than 0.088380
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.577925
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.249738 6.795729
|
||
2 0.521557 14.192279
|
||
3 0.577979 15.727610
|
||
|
||
Converged root to diff. -0.000054 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -123.801270196754118
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7957 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6223 %
|
||
|
||
Double Excitation Contribution : 5.3777 %
|
||
|
||
||T1||/||T2|| : 4.1947
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 11 | | 0.952435 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.099832 |
|
||
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.056416 |
|
||
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.096620 |
|
||
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.063092 |
|
||
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.049621 |
|
||
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.061013 |
|
||
| 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.063092 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9715
|
||
|
||
Printed all single excitations greater than 0.194548
|
||
|
||
Printed all double excitations greater than 0.046380
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1923 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.8118 %
|
||
|
||
Double Excitation Contribution : 13.1882 %
|
||
|
||
||T1||/||T2|| : 2.5656
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 3 | 12 | | 0.901201 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.296210 |
|
||
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.079471 |
|
||
| 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.093193 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9565
|
||
|
||
Printed all single excitations greater than 0.186346
|
||
|
||
Printed all double excitations greater than 0.072631
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7276 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 80.5282 %
|
||
|
||
Double Excitation Contribution : 19.4718 %
|
||
|
||
||T1||/||T2|| : 2.0336
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 6 | | 0.842560 |
|
||
| 2 1 | 2 2 | 7 | | -0.189837 |
|
||
| 2 1 | 2 3 | 12 | | 0.187281 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.090720 |
|
||
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.107309 |
|
||
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | -0.099426 |
|
||
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.243776 |
|
||
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.129538 |
|
||
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | -0.138248 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9518
|
||
|
||
Printed all single excitations greater than 0.179475
|
||
|
||
Printed all double excitations greater than 0.088254
|
||
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= 0.521557
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.249892 6.799906
|
||
2 0.521683 14.195705
|
||
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= 0.521683
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.249892 6.799898
|
||
2 0.521682 14.195699
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -123.857566922288171
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7999 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6358 %
|
||
|
||
Double Excitation Contribution : 5.3642 %
|
||
|
||
||T1||/||T2|| : 4.2003
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 11 | | 0.952465 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.099704 |
|
||
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.056342 |
|
||
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.096575 |
|
||
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.063084 |
|
||
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.049349 |
|
||
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.061014 |
|
||
| 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.063084 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9715
|
||
|
||
Printed all single excitations greater than 0.194562
|
||
|
||
Printed all double excitations greater than 0.046321
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1957 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.8731 %
|
||
|
||
Double Excitation Contribution : 13.1269 %
|
||
|
||
||T1||/||T2|| : 2.5725
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 3 | 12 | | 0.901536 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.296006 |
|
||
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.078308 |
|
||
| 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.093010 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9566
|
||
|
||
Printed all single excitations greater than 0.186411
|
||
|
||
Printed all double excitations greater than 0.072462
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.249892
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.250535 6.817405
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.250535
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.250534 6.817372
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -124.128715444450265
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8174 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6918 %
|
||
|
||
Double Excitation Contribution : 5.3082 %
|
||
|
||
||T1||/||T2|| : 4.2236
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 11 | | 0.952590 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.099058 |
|
||
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.056195 |
|
||
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.096410 |
|
||
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.063082 |
|
||
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.048223 |
|
||
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.060977 |
|
||
| 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.063082 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9714
|
||
|
||
Printed all single excitations greater than 0.194619
|
||
|
||
Printed all double excitations greater than 0.046079
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3332
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.559311
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1416917714 3.8556292318
|
||
2 0.5123183124 13.9408904377
|
||
3 0.5522457006 15.0273699362
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -124.237557487892474
|
||
@@ 2 2 -123.866930946879734
|
||
@@ 2 3 -123.827003558766862
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8556 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4407 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0725 % / 0.4868 %
|
||
|
||
||T1||/||T2|| : 13.3342
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 11 | | 0.957979 |
|
||
| 2 1 | 2 3 | 12 | | -0.270966 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.022883 |
|
||
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.027829 |
|
||
| 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.020566 |
|
||
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.017191 |
|
||
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.018346 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9967
|
||
|
||
|
||
Printed all single excitations greater than 0.199440
|
||
|
||
|
||
Printed all double excitations greater than 0.014957
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9409 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8920 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1312 % / 0.9768 %
|
||
|
||
||T1||/||T2|| : 9.4475
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 11 | | 0.257296 |
|
||
| 2 1 | 2 3 | 12 | | 0.957587 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.041965 |
|
||
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.023608 |
|
||
| 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | 0.026818 |
|
||
| 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.038067 |
|
||
| 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | 0.034192 |
|
||
| 1 1 2 1 | 7 7 1 2 | 22 18 | (-) 498 | -0.026990 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9948
|
||
|
||
|
||
Printed all single excitations greater than 0.198889
|
||
|
||
|
||
Printed all double excitations greater than 0.021052
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0274 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.0331 %
|
||
|
||
Double Excitation Contribution (+/-): 2.3493 % / 7.6176 %
|
||
|
||
||T1||/||T2|| : 3.0055
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 6 | | 0.909423 |
|
||
| 2 1 | 2 2 | 7 | | -0.249700 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | -0.120215 |
|
||
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.132144 |
|
||
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.177311 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
|
||
Printed all single excitations greater than 0.189772
|
||
|
||
|
||
Printed all double excitations greater than 0.063141
|
||
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= 0.552246
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.141702 3.855913
|
||
2 0.512329 13.941195
|
||
3 0.552315 15.029242
|
||
|
||
Converged root to diff. -0.000069 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -123.826934748079637
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8559 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4409 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0725 % / 0.4867 %
|
||
|
||
||T1||/||T2|| : 13.3358
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 11 | | 0.957975 |
|
||
| 2 1 | 2 3 | 12 | | -0.270983 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.022884 |
|
||
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.027829 |
|
||
| 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.020566 |
|
||
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.017180 |
|
||
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.018333 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9967
|
||
|
||
|
||
Printed all single excitations greater than 0.199440
|
||
|
||
|
||
Printed all double excitations greater than 0.014955
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9412 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8925 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1311 % / 0.9764 %
|
||
|
||
||T1||/||T2|| : 9.4494
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 11 | | 0.257347 |
|
||
| 2 1 | 2 3 | 12 | | 0.957566 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.041965 |
|
||
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.023548 |
|
||
| 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | 0.026802 |
|
||
| 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.038069 |
|
||
| 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | 0.034193 |
|
||
| 1 1 2 1 | 7 7 1 2 | 22 18 | (-) 498 | -0.026992 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9948
|
||
|
||
|
||
Printed all single excitations greater than 0.198889
|
||
|
||
|
||
Printed all double excitations greater than 0.021048
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0292 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.1434 %
|
||
|
||
Double Excitation Contribution (+/-): 2.3244 % / 7.5322 %
|
||
|
||
||T1||/||T2|| : 3.0241
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 6 | | 0.909974 |
|
||
| 2 1 | 2 2 | 7 | | -0.249878 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | -0.119318 |
|
||
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.131241 |
|
||
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.175953 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
|
||
Printed all single excitations greater than 0.189888
|
||
|
||
|
||
Printed all double excitations greater than 0.062791
|
||
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= 0.512329
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.141767 3.857667
|
||
2 0.512431 13.943970
|
||
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= 0.512431
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.141767 3.857663
|
||
2 0.512431 13.943966
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -123.866817922036574
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8577 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4419 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0723 % / 0.4858 %
|
||
|
||
||T1||/||T2|| : 13.3481
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 11 | | 0.957949 |
|
||
| 2 1 | 2 3 | 12 | | -0.271087 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.022870 |
|
||
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.027820 |
|
||
| 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.020559 |
|
||
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.017133 |
|
||
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.018296 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9967
|
||
|
||
|
||
Printed all single excitations greater than 0.199441
|
||
|
||
|
||
Printed all double excitations greater than 0.014941
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9440 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8984 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1299 % / 0.9717 %
|
||
|
||
||T1||/||T2|| : 9.4749
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 11 | | 0.257613 |
|
||
| 2 1 | 2 3 | 12 | | 0.957517 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.041790 |
|
||
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.023382 |
|
||
| 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | 0.026667 |
|
||
| 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.038029 |
|
||
| 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | 0.034183 |
|
||
| 1 1 2 1 | 7 7 1 2 | 22 18 | (-) 498 | -0.026987 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9948
|
||
|
||
|
||
Printed all single excitations greater than 0.198895
|
||
|
||
|
||
Printed all double excitations greater than 0.020992
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.141767
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.142283 3.871717
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.142283
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.142283 3.871705
|
||
|
||
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 -124.236966727601541
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8717 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4525 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0706 % / 0.4769 %
|
||
|
||
||T1||/||T2|| : 13.4772
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 11 | | 0.957758 |
|
||
| 2 1 | 2 3 | 12 | | -0.271893 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.022675 |
|
||
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.027740 |
|
||
| 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.020488 |
|
||
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.016585 |
|
||
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.017748 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9968
|
||
|
||
|
||
Printed all single excitations greater than 0.199452
|
||
|
||
|
||
Printed all double excitations greater than 0.014799
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1680
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.586549
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2497156404 6.7951082342
|
||
2 0.5215382432 14.1917775172
|
||
3 0.5779251057 15.7261420951
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -124.129533618922707
|
||
@@ 3 2 -123.857711016077801
|
||
@@ 3 3 -123.801324153651251
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7951 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6212 %
|
||
|
||
Double Excitation Contribution : 5.3788 %
|
||
|
||
||T1||/||T2|| : 4.1942
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 11 | | 0.952436 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.099835 |
|
||
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.056419 |
|
||
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.096616 |
|
||
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.063090 |
|
||
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.049661 |
|
||
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.061012 |
|
||
| 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.063090 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9715
|
||
|
||
Printed all single excitations greater than 0.194547
|
||
|
||
Printed all double excitations greater than 0.046384
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1918 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.8085 %
|
||
|
||
Double Excitation Contribution : 13.1915 %
|
||
|
||
||T1||/||T2|| : 2.5653
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 3 | 12 | | 0.901167 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.296185 |
|
||
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.079621 |
|
||
| 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.093175 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9565
|
||
|
||
Printed all single excitations greater than 0.186342
|
||
|
||
Printed all double excitations greater than 0.072640
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7261 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 80.4725 %
|
||
|
||
Double Excitation Contribution : 19.5275 %
|
||
|
||
||T1||/||T2|| : 2.0300
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 6 | | 0.842197 |
|
||
| 3 1 | 2 2 | 7 | | -0.189834 |
|
||
| 3 1 | 2 3 | 12 | | 0.187473 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.099509 |
|
||
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.107363 |
|
||
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.129910 |
|
||
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | -0.090825 |
|
||
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.244253 |
|
||
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.138504 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9518
|
||
|
||
Printed all single excitations greater than 0.179413
|
||
|
||
Printed all double excitations greater than 0.088380
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.577925
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.249738 6.795729
|
||
2 0.521557 14.192279
|
||
3 0.577979 15.727610
|
||
|
||
Converged root to diff. -0.000054 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -123.801270196754118
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7957 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6223 %
|
||
|
||
Double Excitation Contribution : 5.3777 %
|
||
|
||
||T1||/||T2|| : 4.1947
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 11 | | 0.952435 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.099832 |
|
||
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.056416 |
|
||
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.096620 |
|
||
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.063092 |
|
||
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.049621 |
|
||
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.061013 |
|
||
| 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.063092 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9715
|
||
|
||
Printed all single excitations greater than 0.194548
|
||
|
||
Printed all double excitations greater than 0.046380
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1923 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.8118 %
|
||
|
||
Double Excitation Contribution : 13.1882 %
|
||
|
||
||T1||/||T2|| : 2.5656
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 3 | 12 | | 0.901201 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.296210 |
|
||
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.079471 |
|
||
| 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.093193 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9565
|
||
|
||
Printed all single excitations greater than 0.186346
|
||
|
||
Printed all double excitations greater than 0.072631
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7276 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 80.5282 %
|
||
|
||
Double Excitation Contribution : 19.4718 %
|
||
|
||
||T1||/||T2|| : 2.0336
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 6 | | 0.842560 |
|
||
| 3 1 | 2 2 | 7 | | -0.189837 |
|
||
| 3 1 | 2 3 | 12 | | 0.187281 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.099426 |
|
||
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.107309 |
|
||
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.129538 |
|
||
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | -0.090720 |
|
||
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.243776 |
|
||
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.138248 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9518
|
||
|
||
Printed all single excitations greater than 0.179475
|
||
|
||
Printed all double excitations greater than 0.088254
|
||
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= 0.521557
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.249892 6.799906
|
||
2 0.521683 14.195705
|
||
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= 0.521683
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.249892 6.799898
|
||
2 0.521682 14.195699
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -123.857566922288171
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7999 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6358 %
|
||
|
||
Double Excitation Contribution : 5.3642 %
|
||
|
||
||T1||/||T2|| : 4.2003
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 11 | | 0.952465 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.099704 |
|
||
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.056342 |
|
||
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.096575 |
|
||
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.063084 |
|
||
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.049349 |
|
||
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.061014 |
|
||
| 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.063084 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9715
|
||
|
||
Printed all single excitations greater than 0.194562
|
||
|
||
Printed all double excitations greater than 0.046321
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1957 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.8731 %
|
||
|
||
Double Excitation Contribution : 13.1269 %
|
||
|
||
||T1||/||T2|| : 2.5725
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 3 | 12 | | 0.901536 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.296006 |
|
||
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.078308 |
|
||
| 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.093010 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9566
|
||
|
||
Printed all single excitations greater than 0.186411
|
||
|
||
Printed all double excitations greater than 0.072462
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.249892
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.250535 6.817405
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.250535
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.250534 6.817372
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -124.128715444450265
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8174 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6918 %
|
||
|
||
Double Excitation Contribution : 5.3082 %
|
||
|
||
||T1||/||T2|| : 4.2236
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 11 | | 0.952590 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.099058 |
|
||
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.056195 |
|
||
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.096410 |
|
||
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.063082 |
|
||
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.048223 |
|
||
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.060977 |
|
||
| 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.063082 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9714
|
||
|
||
Printed all single excitations greater than 0.194619
|
||
|
||
Printed all double excitations greater than 0.046079
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3332
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.559311
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1416917714 3.8556292318
|
||
2 0.5123183124 13.9408904377
|
||
3 0.5522457006 15.0273699362
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -124.237557487892474
|
||
@@ 3 2 -123.866930946879734
|
||
@@ 3 3 -123.827003558766862
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8556 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4407 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0725 % / 0.4868 %
|
||
|
||
||T1||/||T2|| : 13.3342
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 11 | | 0.957979 |
|
||
| 3 1 | 2 3 | 12 | | -0.270966 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.022883 |
|
||
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.027829 |
|
||
| 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.020566 |
|
||
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.017191 |
|
||
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.018346 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9967
|
||
|
||
|
||
Printed all single excitations greater than 0.199440
|
||
|
||
|
||
Printed all double excitations greater than 0.014957
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9409 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8920 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1312 % / 0.9768 %
|
||
|
||
||T1||/||T2|| : 9.4475
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 11 | | 0.257296 |
|
||
| 3 1 | 2 3 | 12 | | 0.957587 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.023608 |
|
||
| 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.026818 |
|
||
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.041965 |
|
||
| 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.038067 |
|
||
| 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | 0.034192 |
|
||
| 1 1 3 1 | 5 7 1 2 | 22 18 | (-) 498 | -0.026990 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9948
|
||
|
||
|
||
Printed all single excitations greater than 0.198889
|
||
|
||
|
||
Printed all double excitations greater than 0.021052
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0274 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.0331 %
|
||
|
||
Double Excitation Contribution (+/-): 2.3493 % / 7.6176 %
|
||
|
||
||T1||/||T2|| : 3.0055
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 6 | | 0.909423 |
|
||
| 3 1 | 2 2 | 7 | | -0.249700 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.132144 |
|
||
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | 0.120215 |
|
||
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.177311 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
|
||
Printed all single excitations greater than 0.189772
|
||
|
||
|
||
Printed all double excitations greater than 0.063141
|
||
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= 0.552246
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.141702 3.855913
|
||
2 0.512329 13.941195
|
||
3 0.552315 15.029242
|
||
|
||
Converged root to diff. -0.000069 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -123.826934748079637
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8559 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4409 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0725 % / 0.4867 %
|
||
|
||
||T1||/||T2|| : 13.3358
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 11 | | 0.957975 |
|
||
| 3 1 | 2 3 | 12 | | -0.270983 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.022884 |
|
||
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.027829 |
|
||
| 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.020566 |
|
||
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.017180 |
|
||
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.018333 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9967
|
||
|
||
|
||
Printed all single excitations greater than 0.199440
|
||
|
||
|
||
Printed all double excitations greater than 0.014955
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9412 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8925 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1311 % / 0.9764 %
|
||
|
||
||T1||/||T2|| : 9.4494
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 11 | | 0.257347 |
|
||
| 3 1 | 2 3 | 12 | | 0.957566 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.023548 |
|
||
| 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.026802 |
|
||
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.041965 |
|
||
| 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.038069 |
|
||
| 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | 0.034193 |
|
||
| 1 1 3 1 | 5 7 1 2 | 22 18 | (-) 498 | -0.026992 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9948
|
||
|
||
|
||
Printed all single excitations greater than 0.198889
|
||
|
||
|
||
Printed all double excitations greater than 0.021048
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0292 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.1434 %
|
||
|
||
Double Excitation Contribution (+/-): 2.3244 % / 7.5322 %
|
||
|
||
||T1||/||T2|| : 3.0241
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 6 | | 0.909974 |
|
||
| 3 1 | 2 2 | 7 | | -0.249878 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.131241 |
|
||
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | 0.119318 |
|
||
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.175953 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
|
||
Printed all single excitations greater than 0.189888
|
||
|
||
|
||
Printed all double excitations greater than 0.062791
|
||
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= 0.512329
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.141767 3.857667
|
||
2 0.512431 13.943970
|
||
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= 0.512431
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.141767 3.857663
|
||
2 0.512431 13.943966
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -123.866817922036574
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8577 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4419 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0723 % / 0.4858 %
|
||
|
||
||T1||/||T2|| : 13.3481
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 11 | | 0.957949 |
|
||
| 3 1 | 2 3 | 12 | | -0.271087 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.022870 |
|
||
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.027820 |
|
||
| 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.020559 |
|
||
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.017133 |
|
||
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.018296 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9967
|
||
|
||
|
||
Printed all single excitations greater than 0.199441
|
||
|
||
|
||
Printed all double excitations greater than 0.014941
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9440 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8984 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1299 % / 0.9717 %
|
||
|
||
||T1||/||T2|| : 9.4749
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 11 | | 0.257613 |
|
||
| 3 1 | 2 3 | 12 | | 0.957517 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.023382 |
|
||
| 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.026667 |
|
||
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.041790 |
|
||
| 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.038029 |
|
||
| 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | 0.034183 |
|
||
| 1 1 3 1 | 5 7 1 2 | 22 18 | (-) 498 | -0.026987 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9948
|
||
|
||
|
||
Printed all single excitations greater than 0.198895
|
||
|
||
|
||
Printed all double excitations greater than 0.020992
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.141767
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.142283 3.871717
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.142283
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.142283 3.871705
|
||
|
||
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 -124.236966727601541
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8717 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4525 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0706 % / 0.4769 %
|
||
|
||
||T1||/||T2|| : 13.4772
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 11 | | 0.957758 |
|
||
| 3 1 | 2 3 | 12 | | -0.271893 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.022675 |
|
||
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.027740 |
|
||
| 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.020488 |
|
||
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.016585 |
|
||
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.017748 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9968
|
||
|
||
|
||
Printed all single excitations greater than 0.199452
|
||
|
||
|
||
Printed all double excitations greater than 0.014799
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1488
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.499901
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4276650748 11.6373586647
|
||
2 0.4730900380 12.8734347896
|
||
3 0.4881625776 13.2835794567
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -123.951584184482357
|
||
@@ 4 2 -123.906159221334804
|
||
@@ 4 3 -123.891086681698226
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6374 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 23.0664 %
|
||
|
||
Double Excitation Contribution : 76.9336 %
|
||
|
||
||T1||/||T2|| : 0.5476
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 12 | | 0.310496 |
|
||
| 3 2 | 1 1 | 7 | | 0.310496 |
|
||
| 4 1 | 1 3 | 5 | | 0.161060 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.794338 |
|
||
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.230230 |
|
||
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.230230 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
Printed all single excitations greater than 0.096055
|
||
|
||
Printed all double excitations greater than 0.175424
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8734 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5909 %
|
||
|
||
Double Excitation Contribution : 8.4091 %
|
||
|
||
||T1||/||T2|| : 3.3003
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 12 | | -0.655999 |
|
||
| 3 2 | 1 1 | 7 | | 0.655999 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.086293 |
|
||
| 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.061025 |
|
||
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.086293 |
|
||
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.086293 |
|
||
| 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | -0.061025 |
|
||
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.086293 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9476
|
||
|
||
Printed all single excitations greater than 0.191406
|
||
|
||
Printed all double excitations greater than 0.057997
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2836 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 70.0647 %
|
||
|
||
Double Excitation Contribution : 29.9353 %
|
||
|
||
||T1||/||T2|| : 1.5299
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 12 | | 0.570471 |
|
||
| 3 2 | 1 1 | 7 | | 0.570471 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.437033 |
|
||
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.123576 |
|
||
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.123576 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9340
|
||
|
||
Printed all single excitations greater than 0.167409
|
||
|
||
Printed all double excitations greater than 0.109426
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.488163
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.427772 11.640270
|
||
2 0.473108 12.873935
|
||
3 0.488203 13.284688
|
||
|
||
Converged root to diff. -0.000041 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -123.891045928371355
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6403 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 23.1181 %
|
||
|
||
Double Excitation Contribution : 76.8819 %
|
||
|
||
||T1||/||T2|| : 0.5484
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 12 | | 0.310885 |
|
||
| 3 2 | 1 1 | 7 | | 0.310885 |
|
||
| 4 1 | 1 3 | 5 | | 0.161066 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.794036 |
|
||
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.230187 |
|
||
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.230187 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
Printed all single excitations greater than 0.096163
|
||
|
||
Printed all double excitations greater than 0.175365
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8739 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6058 %
|
||
|
||
Double Excitation Contribution : 8.3942 %
|
||
|
||
||T1||/||T2|| : 3.3035
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 12 | | -0.656056 |
|
||
| 3 2 | 1 1 | 7 | | 0.656056 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.086162 |
|
||
| 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.060963 |
|
||
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.086162 |
|
||
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.086162 |
|
||
| 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | -0.060963 |
|
||
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.086162 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9476
|
||
|
||
Printed all single excitations greater than 0.191422
|
||
|
||
Printed all double excitations greater than 0.057946
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2847 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 70.0214 %
|
||
|
||
Double Excitation Contribution : 29.9786 %
|
||
|
||
||T1||/||T2|| : 1.5283
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 12 | | 0.570292 |
|
||
| 3 2 | 1 1 | 7 | | 0.570292 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.437607 |
|
||
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.123784 |
|
||
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.123784 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9341
|
||
|
||
Printed all single excitations greater than 0.167358
|
||
|
||
Printed all double excitations greater than 0.109505
|
||
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= 0.473108
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.427909 11.644008
|
||
2 0.473133 12.874611
|
||
|
||
Converged root to diff. -0.000025 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -123.906115986050580
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6440 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 23.1564 %
|
||
|
||
Double Excitation Contribution : 76.8436 %
|
||
|
||
||T1||/||T2|| : 0.5489
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 12 | | 0.311158 |
|
||
| 3 2 | 1 1 | 7 | | 0.311158 |
|
||
| 4 1 | 1 3 | 5 | | 0.161154 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.793813 |
|
||
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.230225 |
|
||
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.230225 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
Printed all single excitations greater than 0.096242
|
||
|
||
Printed all double excitations greater than 0.175321
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8746 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6253 %
|
||
|
||
Double Excitation Contribution : 8.3747 %
|
||
|
||
||T1||/||T2|| : 3.3077
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 12 | | -0.656131 |
|
||
| 3 2 | 1 1 | 7 | | 0.656131 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.085996 |
|
||
| 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.060868 |
|
||
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.085996 |
|
||
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.085996 |
|
||
| 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | -0.060868 |
|
||
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.085996 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9476
|
||
|
||
Printed all single excitations greater than 0.191442
|
||
|
||
Printed all double excitations greater than 0.057878
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.427909
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.428300 11.654632
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.428300
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.428297 11.654544
|
||
|
||
Converged root to diff. 0.000003 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -123.950952648349229
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6545 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 23.3901 %
|
||
|
||
Double Excitation Contribution : 76.6099 %
|
||
|
||
||T1||/||T2|| : 0.5526
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 12 | | 0.312941 |
|
||
| 3 2 | 1 1 | 7 | | 0.312941 |
|
||
| 4 1 | 1 3 | 5 | | 0.161090 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.792478 |
|
||
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.229997 |
|
||
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.229997 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
Printed all single excitations greater than 0.096727
|
||
|
||
Printed all double excitations greater than 0.175054
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2960
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.489846
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4080350002 11.1031971613
|
||
2 0.4594154110 12.5013292617
|
||
3 0.4811704208 13.0933131920
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -123.971214259135792
|
||
@@ 4 2 -123.919833848288661
|
||
@@ 4 3 -123.898078838481567
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1032 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 34.1167 %
|
||
|
||
Double Excitation Contribution (+/-): 1.3848 % / 64.4986 %
|
||
|
||
||T1||/||T2|| : 0.7196
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 12 | | 0.401003 |
|
||
| 3 2 | 1 1 | 7 | | -0.401003 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.725065 |
|
||
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.218926 |
|
||
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.218926 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9712
|
||
|
||
|
||
Printed all single excitations greater than 0.116819
|
||
|
||
|
||
Printed all double excitations greater than 0.162337
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5013 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4064 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5785 % / 2.0151 %
|
||
|
||
||T1||/||T2|| : 6.1284
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 12 | | 0.674364 |
|
||
| 3 2 | 1 1 | 7 | | 0.674364 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.042276 |
|
||
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.035656 |
|
||
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.035656 |
|
||
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.042276 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9569
|
||
|
||
|
||
Printed all single excitations greater than 0.197389
|
||
|
||
|
||
Printed all double excitations greater than 0.032209
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0933 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.4446 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6187 % / 5.9367 %
|
||
|
||
||T1||/||T2|| : 3.7755
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 12 | | 0.662473 |
|
||
| 3 2 | 1 1 | 7 | | -0.662473 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.169063 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9520
|
||
|
||
|
||
Printed all single excitations greater than 0.193334
|
||
|
||
|
||
Printed all double excitations greater than 0.051207
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.481170
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.408129 11.105758
|
||
2 0.459424 12.501559
|
||
3 0.481195 13.093976
|
||
|
||
Converged root to diff. -0.000024 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -123.898054483131205
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1058 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 34.1751 %
|
||
|
||
Double Excitation Contribution (+/-): 1.3832 % / 64.4417 %
|
||
|
||
||T1||/||T2|| : 0.7205
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 12 | | 0.401345 |
|
||
| 3 2 | 1 1 | 7 | | -0.401345 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.724733 |
|
||
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.218851 |
|
||
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.218851 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9712
|
||
|
||
|
||
Printed all single excitations greater than 0.116919
|
||
|
||
|
||
Printed all double excitations greater than 0.162265
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5016 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4094 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5779 % / 2.0127 %
|
||
|
||
||T1||/||T2|| : 6.1319
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 12 | | 0.674376 |
|
||
| 3 2 | 1 1 | 7 | | 0.674376 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.042231 |
|
||
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.035617 |
|
||
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.035617 |
|
||
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.042231 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9569
|
||
|
||
|
||
Printed all single excitations greater than 0.197392
|
||
|
||
|
||
Printed all double excitations greater than 0.032191
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0940 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.4393 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6182 % / 5.9425 %
|
||
|
||
||T1||/||T2|| : 3.7739
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 12 | | 0.662456 |
|
||
| 3 2 | 1 1 | 7 | | -0.662456 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.169268 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9520
|
||
|
||
|
||
Printed all single excitations greater than 0.193328
|
||
|
||
|
||
Printed all double excitations greater than 0.051228
|
||
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= 0.459424
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.408356 11.111942
|
||
2 0.459437 12.501916
|
||
|
||
Converged root to diff. -0.000013 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -123.919812277559203
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1119 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 34.3226 %
|
||
|
||
Double Excitation Contribution (+/-): 1.3752 % / 64.3023 %
|
||
|
||
||T1||/||T2|| : 0.7229
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 12 | | 0.402210 |
|
||
| 3 2 | 1 1 | 7 | | -0.402210 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.723953 |
|
||
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.218684 |
|
||
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.218684 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9712
|
||
|
||
|
||
Printed all single excitations greater than 0.117171
|
||
|
||
|
||
Printed all double excitations greater than 0.162083
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5019 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4181 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5764 % / 2.0055 %
|
||
|
||
||T1||/||T2|| : 6.1425
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 12 | | 0.674413 |
|
||
| 3 2 | 1 1 | 7 | | 0.674413 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.042096 |
|
||
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.035484 |
|
||
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.035484 |
|
||
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.042096 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9569
|
||
|
||
|
||
Printed all single excitations greater than 0.197401
|
||
|
||
|
||
Printed all double excitations greater than 0.032137
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.408356
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.408890 11.126456
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.408890
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.408886 11.126367
|
||
|
||
Converged root to diff. 0.000003 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -123.970362768618145
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1264 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 34.6625 %
|
||
|
||
Double Excitation Contribution (+/-): 1.3607 % / 63.9768 %
|
||
|
||
||T1||/||T2|| : 0.7284
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 12 | | 0.404193 |
|
||
| 3 2 | 1 1 | 7 | | -0.404193 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.722094 |
|
||
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.218284 |
|
||
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.218284 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9713
|
||
|
||
|
||
Printed all single excitations greater than 0.117750
|
||
|
||
|
||
Printed all double excitations greater than 0.161663
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -124.1055208980
|
||
Total MP2 energy: -124.3572046533
|
||
Total CC2 energy: -124.3617343727
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.3934844 | 10.70725 | 86359.834 | 97.52 |
|
||
| ^1A1 | 2 | 0.4700018 | 12.78940 | 103153.461 | 95.45 |
|
||
| ^1A1 | 3 | 0.5262926 | 14.32115 | 115507.879 | 93.55 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.3478092 | 9.46437 | 76335.289 | 99.51 |
|
||
| ^3A1 | 2 | 0.4389251 | 11.94376 | 96332.929 | 98.50 |
|
||
| ^3A1 | 3 | 0.4554088 | 12.39230 | 99950.685 | 98.35 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.2525283 | 6.87164 | 55423.549 | 97.58 |
|
||
| ^1B1 | 2 | 0.5355123 | 14.57203 | 117531.370 | 97.11 |
|
||
| ^1B1 | 3 | 0.5789521 | 15.75409 | 127065.296 | 94.41 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1348050 | 3.66823 | 29586.276 | 99.74 |
|
||
| ^3B1 | 2 | 0.5100469 | 13.87908 | 111942.355 | 99.67 |
|
||
| ^3B1 | 3 | 0.5518183 | 15.01574 | 121110.108 | 98.12 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.2525283 | 6.87164 | 55423.549 | 97.58 |
|
||
| ^1B2 | 2 | 0.5355123 | 14.57203 | 117531.370 | 97.11 |
|
||
| ^1B2 | 3 | 0.5789521 | 15.75409 | 127065.296 | 94.41 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1348050 | 3.66823 | 29586.276 | 99.74 |
|
||
| ^3B2 | 2 | 0.5100469 | 13.87908 | 111942.355 | 99.67 |
|
||
| ^3B2 | 3 | 0.5518183 | 15.01574 | 121110.108 | 98.12 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.4693801 | 12.77248 | 103017.025 | 94.71 |
|
||
| ^1A2 | 2 | 0.4700032 | 12.78944 | 103153.773 | 94.08 |
|
||
| ^1A2 | 3 | 0.8203209 | 22.32207 | 180039.630 | 93.24 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.4554088 | 12.39230 | 99950.670 | 98.35 |
|
||
| ^3A2 | 2 | 0.4678265 | 12.73021 | 102676.058 | 98.12 |
|
||
| ^3A2 | 3 | 0.8200984 | 22.31601 | 179990.802 | 97.72 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -123.9682500142
|
||
2 ^1A1 -123.8917326197
|
||
3 ^1A1 -123.8354417460
|
||
1 ^3A1 -124.0139252014
|
||
2 ^3A1 -123.9228092467
|
||
3 ^3A1 -123.9063255384
|
||
1 ^1B1 -124.1092061017
|
||
2 ^1B1 -123.8262220445
|
||
3 ^1B1 -123.7827822784
|
||
1 ^3B1 -124.2269293785
|
||
2 ^3B1 -123.8516874680
|
||
3 ^3B1 -123.8099161149
|
||
1 ^1B2 -124.1092061017
|
||
2 ^1B2 -123.8262220445
|
||
3 ^1B2 -123.7827822784
|
||
1 ^3B2 -124.2269293785
|
||
2 ^3B2 -123.8516874680
|
||
3 ^3B2 -123.8099161149
|
||
1 ^1A2 -123.8923542651
|
||
2 ^1A2 -123.8917311944
|
||
3 ^1A2 -123.5414134498
|
||
1 ^3A2 -123.9063256076
|
||
2 ^3A2 -123.8939078265
|
||
3 ^3A2 -123.5416359297
|
||
|
||
|
||
Total SCF energy: -124.1055208980
|
||
Total RSTAR energy: -124.3617343727
|
||
Total CCSD energy: -124.3725304037
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.3962957 | 10.78375 | 86976.844 | 95.15 |
|
||
| ^1A1 | 2 | 0.4461150 | 12.13941 | 97910.926 | 55.89 |
|
||
| ^1A1 | 3 | 0.4999005 | 13.60298 | 109715.469 | 63.39 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.3541247 | 9.63622 | 77721.384 | 99.08 |
|
||
| ^3A1 | 2 | 0.4406036 | 11.98943 | 96701.321 | 98.32 |
|
||
| ^3A1 | 3 | 0.4589434 | 12.48849 | 100726.438 | 98.20 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.2527445 | 6.87753 | 55471.005 | 95.18 |
|
||
| ^1B1 | 2 | 0.5248196 | 14.28107 | 115184.581 | 88.78 |
|
||
| ^1B1 | 3 | 0.5865487 | 15.96080 | 128732.551 | 90.89 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1425512 | 3.87902 | 31286.375 | 99.53 |
|
||
| ^3B1 | 2 | 0.5154426 | 14.02591 | 113126.580 | 99.16 |
|
||
| ^3B1 | 3 | 0.5593108 | 15.21962 | 122754.537 | 97.85 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.2527445 | 6.87753 | 55471.005 | 95.18 |
|
||
| ^1B2 | 2 | 0.5248196 | 14.28107 | 115184.581 | 88.78 |
|
||
| ^1B2 | 3 | 0.5865487 | 15.96080 | 128732.551 | 90.89 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1425512 | 3.87902 | 31286.375 | 99.53 |
|
||
| ^3B2 | 2 | 0.5154426 | 14.02591 | 113126.580 | 99.16 |
|
||
| ^3B2 | 3 | 0.5593108 | 15.21962 | 122754.537 | 97.85 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.4461151 | 12.13941 | 97910.948 | 42.95 |
|
||
| ^1A2 | 2 | 0.4742347 | 12.90458 | 104082.482 | 94.21 |
|
||
| ^1A2 | 3 | 0.4999005 | 13.60299 | 109715.484 | 50.90 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.4326723 | 11.77361 | 94960.586 | 60.21 |
|
||
| ^3A2 | 2 | 0.4589418 | 12.48844 | 100726.072 | 98.20 |
|
||
| ^3A2 | 3 | 0.4898461 | 13.32939 | 107508.783 | 87.82 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -123.9762347400
|
||
2 ^1A1 -123.9264153939
|
||
3 ^1A1 -123.8726299409
|
||
1 ^3A1 -124.0184057184
|
||
2 ^3A1 -123.9319267626
|
||
3 ^3A1 -123.9135869775
|
||
1 ^1B1 -124.1197859050
|
||
2 ^1B1 -123.8477108303
|
||
3 ^1B1 -123.7859817373
|
||
1 ^3B1 -124.2299791885
|
||
2 ^3B1 -123.8570877727
|
||
3 ^3B1 -123.8132195739
|
||
1 ^1B2 -124.1197859050
|
||
2 ^1B2 -123.8477108303
|
||
3 ^1B2 -123.7859817373
|
||
1 ^3B2 -124.2299791885
|
||
2 ^3B2 -123.8570877727
|
||
3 ^3B2 -123.8132195739
|
||
1 ^1A2 -123.9264152951
|
||
2 ^1A2 -123.8982957195
|
||
3 ^1A2 -123.8726298704
|
||
1 ^3A2 -123.9398581339
|
||
2 ^3A2 -123.9135886455
|
||
3 ^3A2 -123.8826843407
|
||
|
||
|
||
Total SCF energy: -124.1055208980
|
||
Total RSTAR energy: -124.3725304037
|
||
Total CC3 energy: -124.3792492593
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.3896526 | 10.60299 | 85518.856 | 94.18 |
|
||
| ^1A1 | 2 | 0.4282945 | 11.65449 | 93999.783 | 34.33 |
|
||
| ^1A1 | 3 | 0.4882053 | 13.28474 | 107148.681 | 78.60 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.3478979 | 9.46678 | 76354.754 | 98.87 |
|
||
| ^3A1 | 2 | 0.4423868 | 12.03796 | 97092.669 | 97.63 |
|
||
| ^3A1 | 3 | 0.4594454 | 12.50215 | 100836.612 | 97.42 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.2505338 | 6.81737 | 54985.816 | 94.69 |
|
||
| ^1B1 | 2 | 0.5216823 | 14.19570 | 114496.038 | 86.87 |
|
||
| ^1B1 | 3 | 0.5779791 | 15.72761 | 126851.741 | 80.53 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1422825 | 3.87170 | 31227.406 | 99.45 |
|
||
| ^3B1 | 2 | 0.5124313 | 13.94397 | 112465.678 | 98.90 |
|
||
| ^3B1 | 3 | 0.5523145 | 15.02924 | 121219.023 | 90.14 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.2505338 | 6.81737 | 54985.816 | 94.69 |
|
||
| ^1B2 | 2 | 0.5216823 | 14.19570 | 114496.038 | 86.87 |
|
||
| ^1B2 | 3 | 0.5779791 | 15.72761 | 126851.741 | 80.53 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1422825 | 3.87170 | 31227.406 | 99.45 |
|
||
| ^3B2 | 2 | 0.5124313 | 13.94397 | 112465.678 | 98.90 |
|
||
| ^3B2 | 3 | 0.5523145 | 15.02924 | 121219.023 | 90.14 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.4282966 | 11.65454 | 94000.240 | 23.39 |
|
||
| ^1A2 | 2 | 0.4731333 | 12.87461 | 103840.750 | 91.63 |
|
||
| ^1A2 | 3 | 0.4882033 | 13.28469 | 107148.245 | 70.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.4088865 | 11.12637 | 89740.211 | 34.66 |
|
||
| ^3A2 | 2 | 0.4594370 | 12.50192 | 100834.761 | 97.42 |
|
||
| ^3A2 | 3 | 0.4811948 | 13.09398 | 105610.045 | 93.44 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -123.9895966786
|
||
2 ^1A1 -123.9509547322
|
||
3 ^1A1 -123.8910439423
|
||
1 ^3A1 -124.0313513999
|
||
2 ^3A1 -123.9368625063
|
||
3 ^3A1 -123.9198038446
|
||
1 ^1B1 -124.1287154445
|
||
2 ^1B1 -123.8575669223
|
||
3 ^1B1 -123.8012701968
|
||
1 ^3B1 -124.2369667276
|
||
2 ^3B1 -123.8668179220
|
||
3 ^3B1 -123.8269347481
|
||
1 ^1B2 -124.1287154445
|
||
2 ^1B2 -123.8575669223
|
||
3 ^1B2 -123.8012701968
|
||
1 ^3B2 -124.2369667276
|
||
2 ^3B2 -123.8668179220
|
||
3 ^3B2 -123.8269347481
|
||
1 ^1A2 -123.9509526483
|
||
2 ^1A2 -123.9061159861
|
||
3 ^1A2 -123.8910459284
|
||
1 ^3A2 -123.9703627686
|
||
2 ^3A2 -123.9198122776
|
||
3 ^3A2 -123.8980544831
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 835.146 121.413
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 15:40:23 2019
|
||
Host name : nazare076.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 13 minutes 55 seconds
|
||
Total wall time used in DALTON: 2 minutes 1 second
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 15:40:23 2019
|
||
Host name : nazare076.cluster
|