8494 lines
346 KiB
Plaintext
8494 lines
346 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
|
||
properties using (MC)SCF, DFT, CI, and CC wave functions.
|
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The authors accept no responsibility for the performance of
|
||
the code or for the correctness of the results.
|
||
|
||
The code (in whole or part) is provided under a licence and
|
||
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,
|
||
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
|
||
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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||
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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||
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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||
P. Joergensen, J. Kauczor, S. Kirpekar,
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||
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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||
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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||
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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||
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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||
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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||
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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||
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
|
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O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
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||
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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||
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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||
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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||
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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||
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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Ove Christiansen, Aarhus University, Denmark (CC module)
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||
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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||
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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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)
|
||
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 15:39:50 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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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 3.500
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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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Overall default print level: 0
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||
Print level for DALTON.STAT: 1
|
||
|
||
HERMIT 1- and 2-electron integral sections will be executed
|
||
"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
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||
--------------------------------------------------------------------------------
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|
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|
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****************************************************************************
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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 1.28408899 Isotope 1
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5 : 0.00000000 0.00000000 -2.21591101 Isotope 1
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||
|
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The following elements were found: X Y
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||
|
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SYMGRP: Point group information
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||
-------------------------------
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@ Full point group is: C(oo,v)
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@ Represented as: C2v
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||
|
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@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
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||
|
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* The point group was generated by:
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||
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Reflection in the yz-plane
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||
Reflection in the xz-plane
|
||
|
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* Group multiplication table
|
||
|
||
| E C2z Oxz Oyz
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-----+--------------------
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E | E C2z Oxz Oyz
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||
C2z | C2z E Oyz Oxz
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||
Oxz | Oxz Oyz E C2z
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||
Oyz | Oyz Oxz C2z E
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||
|
||
* Character table
|
||
|
||
| E C2z Oxz Oyz
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||
-----+--------------------
|
||
A1 | 1 1 1 1
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||
B1 | 1 -1 1 -1
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||
B2 | 1 -1 -1 1
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||
A2 | 1 1 -1 -1
|
||
|
||
* Direct product table
|
||
|
||
| A1 B1 B2 A2
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||
-----+--------------------
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||
A1 | A1 B1 B2 A2
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||
B1 | B1 A1 A2 B2
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||
B2 | B2 A2 A1 B1
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||
A2 | A2 B2 B1 A1
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
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 -2.2159110086
|
||
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.2840889914
|
||
|
||
|
||
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 : 1.852120 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.8521 Angstrom ( 3.5000 Bohr)
|
||
between atoms 2 and 1, "F " and "B ".
|
||
|
||
Min YX interatomic separation is 1.8521 Angstrom ( 3.5000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: F B 1.852120
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 23.910163 0.000000 1.000000 0.000000
|
||
IC 23.910163 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 21136.58 MHz ( 0.705040 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 12.857142857143 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 0.47724588 1.21303795 4.04625907
|
||
|
||
|
||
|
||
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: 0.08 seconds
|
||
Total wall time used in HERMIT: 0.05 seconds
|
||
|
||
|
||
.----------------------------------.
|
||
| End of Integral Section (HERMIT) |
|
||
`----------------------------------'
|
||
|
||
|
||
|
||
.--------------------------------------------.
|
||
| Starting in Wave Function Section (SIRIUS) |
|
||
`--------------------------------------------'
|
||
|
||
NCCEXCI for singlet: 3 3 3 3
|
||
NCCEXCI for triplet: 3 3 3 3
|
||
|
||
*** Output from Huckel module :
|
||
|
||
Using EWMO model: T
|
||
Using EHT model: F
|
||
Number of Huckel orbitals each symmetry: 6 2 2 0
|
||
|
||
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
|
||
which normally is better than Extended Huckel Theory.
|
||
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 1
|
||
-26.383091 -7.695872 -1.624712 -0.784499 -0.445271
|
||
-0.251654
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 2
|
||
-0.740164 -0.299736
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 3
|
||
-0.740164 -0.299736
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 15:39:50 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 -123.906924432 1.29D+00 -1.24D+02 5 1 1 0
|
||
Virial theorem: -V/T = 1.988496
|
||
@ MULPOP B 0.68; F -0.68;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -123.972841104 7.46D-01 -6.59D-02 5 1 1 0
|
||
Virial theorem: -V/T = 2.013989
|
||
@ MULPOP B 0.45; F -0.45;
|
||
2 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -123.993976063 1.14D-01 -2.11D-02 5 1 1 0
|
||
Virial theorem: -V/T = 2.004551
|
||
@ MULPOP B 0.52; F -0.52;
|
||
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -123.996178707 4.67D-02 -2.20D-03 5 1 1 0
|
||
Virial theorem: -V/T = 2.003763
|
||
@ MULPOP B 0.53; F -0.53;
|
||
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -123.996862632 1.86D-02 -6.84D-04 5 1 1 0
|
||
Virial theorem: -V/T = 2.003853
|
||
@ MULPOP B 0.53; F -0.53;
|
||
5 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -123.996988677 2.88D-03 -1.26D-04 5 1 1 0
|
||
Virial theorem: -V/T = 2.003839
|
||
@ MULPOP B 0.52; F -0.52;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -123.996990489 3.88D-04 -1.81D-06 5 1 1 0
|
||
Virial theorem: -V/T = 2.003817
|
||
@ MULPOP B 0.52; F -0.52;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -123.996990513 7.92D-05 -2.40D-08 5 1 1 0
|
||
Virial theorem: -V/T = 2.003819
|
||
@ MULPOP B 0.52; F -0.52;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -123.996990514 7.20D-06 -4.74D-10 5 1 1 0
|
||
Virial theorem: -V/T = 2.003818
|
||
@ MULPOP B 0.52; F -0.52;
|
||
-----------------------------------------------------------------------------
|
||
@ 10 -123.996990514 1.09D-06 -6.93D-12 5 1 1 0
|
||
Virial theorem: -V/T = 2.003818
|
||
@ MULPOP B 0.52; F -0.52;
|
||
-----------------------------------------------------------------------------
|
||
@ 11 -123.996990514 3.04D-07 -2.56D-13 5 1 1 0
|
||
|
||
@ *** DIIS converged in 11 iterations !
|
||
@ Converged SCF energy, gradient: -123.996990513857 3.04D-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 -26.22605355 -7.82944959 -1.46277682 -0.63629195 -0.46204028
|
||
0.13626012 0.39955553 0.45332266 0.84474946 1.02181801
|
||
1.59532770 1.62985056 2.25410218 4.07091207 4.20972566
|
||
8.08655639
|
||
|
||
2 B1 -0.55530232 0.02436469 0.43543531 0.87362325 1.60405569
|
||
4.09225614
|
||
|
||
3 B2 -0.55530232 0.02436469 0.43543531 0.87362325 1.60405569
|
||
4.09225614
|
||
|
||
4 A2 0.84474946 4.07091207
|
||
|
||
E(LUMO) : 0.02436469 au (symmetry 3)
|
||
- E(HOMO) : -0.46204028 au (symmetry 1)
|
||
------------------------------------------
|
||
gap : 0.48640497 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: -123.996990513857
|
||
@ Nuclear repulsion: 12.857142857143
|
||
@ Electronic energy: -136.854133370999
|
||
|
||
@ Final gradient norm: 0.000000303615
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 15:39:50 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 -0.0001 0.9996 -0.0036 -0.0221 0.0146 0.0218 0.5914
|
||
2 B :s -0.0002 -0.0009 0.0596 -0.7900 0.7724 0.3912 2.5631
|
||
3 B :s 0.0005 0.0033 -0.0061 0.1810 -0.0089 -0.0589 -3.4988
|
||
4 B :pz 0.0003 0.0029 0.0522 -0.1206 -0.4250 0.6846 -0.6246
|
||
5 B :pz 0.0003 -0.0020 -0.0081 0.0671 0.0679 0.4345 0.5668
|
||
6 B :dxx -0.0001 -0.0009 -0.0038 0.0005 0.0046 0.0226 0.1640
|
||
7 B :dyy -0.0001 -0.0009 -0.0038 0.0005 0.0046 0.0226 0.1640
|
||
8 B :dzz 0.0002 -0.0005 0.0073 -0.0136 -0.0253 -0.0206 0.1940
|
||
9 F :s 1.0004 0.0001 -0.0074 0.0034 0.0023 0.0174 0.0004
|
||
10 F :s 0.0029 0.0004 0.9512 0.1559 0.0016 -0.1637 0.0680
|
||
11 F :s -0.0013 -0.0006 0.0295 0.0301 -0.0126 -0.3360 0.1022
|
||
12 F :pz -0.0008 -0.0006 -0.0264 0.6310 0.5581 0.3888 -0.0259
|
||
13 F :pz 0.0009 0.0009 -0.0038 0.0289 0.0477 0.1292 -0.0316
|
||
|
||
Orbital 8 9 10 11 12 13 14
|
||
1 B :s -0.2565 0.0000 -0.0586 -0.1588 -0.0554 0.1119 0.0000
|
||
2 B :s -1.1648 0.0000 -0.0193 -2.5037 0.2349 0.4225 0.0000
|
||
3 B :s 1.5027 -0.0000 0.4959 -0.1802 0.4578 -0.7676 -0.0000
|
||
4 B :pz -1.5065 0.0000 0.1412 0.0187 -0.4639 -0.4322 0.0000
|
||
5 B :pz 1.8224 -0.0000 0.2338 0.0492 0.3473 -0.3724 -0.0000
|
||
6 B :dxx -0.0567 -0.4999 -0.3834 0.7071 -0.2359 0.0992 0.0092
|
||
7 B :dyy -0.0567 0.4999 -0.3834 0.7071 -0.2359 0.0992 -0.0092
|
||
8 B :dzz -0.0379 0.0000 0.5945 0.8350 -0.2352 -0.4121 -0.0000
|
||
9 F :s 0.0342 0.0000 -0.0424 0.0242 0.1760 -0.6481 0.0000
|
||
10 F :s 0.0355 0.0000 -0.4178 0.0425 0.7951 -2.6374 0.0000
|
||
11 F :s -0.4933 -0.0000 -0.0439 -0.1667 -1.0260 3.9550 -0.0000
|
||
12 F :pz -0.2681 -0.0000 0.0893 0.3663 1.2345 0.5164 -0.0000
|
||
13 F :pz 0.1315 0.0000 0.4151 -0.1861 -1.6504 -1.1252 0.0000
|
||
14 F :dxx 0.0171 -0.0034 -0.0132 0.0048 0.0528 -0.1166 -0.5000
|
||
15 F :dyy 0.0171 0.0034 -0.0132 0.0048 0.0528 -0.1166 0.5000
|
||
16 F :dzz 0.0027 -0.0000 -0.0015 0.0186 0.0316 -0.1845 -0.0000
|
||
|
||
Orbital 15
|
||
2 B :s 0.1310
|
||
3 B :s 0.0734
|
||
4 B :pz -0.2609
|
||
5 B :pz 0.0550
|
||
6 B :dxx -0.0278
|
||
7 B :dyy -0.0278
|
||
8 B :dzz -0.2419
|
||
9 F :s -0.1032
|
||
10 F :s -0.4306
|
||
11 F :s 0.6006
|
||
12 F :pz 0.1149
|
||
13 F :pz -0.3229
|
||
14 F :dxx -0.2903
|
||
15 F :dyy -0.2903
|
||
16 F :dzz 0.5861
|
||
|
||
Molecular orbitals for symmetry species 2 (B1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6
|
||
1 B :px -0.0918 -0.7576 1.6501 -0.0604 0.0200 0.0196
|
||
2 B :px -0.0261 -0.2828 -1.8125 0.0858 -0.2132 0.0215
|
||
3 B :dxz -0.0313 0.0109 0.0303 0.9862 -0.3145 0.1075
|
||
4 F :px -0.9312 0.1915 0.0309 -0.3081 -1.3374 0.0407
|
||
5 F :px -0.0528 0.0576 0.0627 0.1379 1.7346 -0.0693
|
||
6 F :dxz 0.0078 0.0037 -0.0032 -0.0243 0.0205 1.0025
|
||
|
||
Molecular orbitals for symmetry species 3 (B2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6
|
||
1 B :py -0.0918 -0.7576 1.6501 -0.0604 0.0200 0.0196
|
||
2 B :py -0.0261 -0.2828 -1.8125 0.0858 -0.2132 0.0215
|
||
3 B :dyz -0.0313 0.0109 0.0303 0.9862 -0.3145 0.1075
|
||
4 F :py -0.9312 0.1915 0.0309 -0.3081 -1.3374 0.0407
|
||
5 F :py -0.0528 0.0576 0.0627 0.1379 1.7346 -0.0693
|
||
6 F :dyz 0.0078 0.0037 -0.0032 -0.0243 0.0205 1.0025
|
||
|
||
Molecular orbitals for symmetry species 4 (A2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2
|
||
1 B :dxy -0.9999 -0.0185
|
||
2 F :dxy -0.0068 1.0000
|
||
|
||
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 15:39:50 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 -26.2261
|
||
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.8294
|
||
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 : -124.2594432315058839
|
||
Iter. 1: Coupled cluster CC2 energy : -124.2584296716140528
|
||
Iter. 2: Coupled cluster CC2 energy : -124.2666073229322024
|
||
Iter. 3: Coupled cluster CC2 energy : -124.2723442123706974
|
||
Iter. 4: Coupled cluster CC2 energy : -124.2745833666566710
|
||
Iter. 5: Coupled cluster CC2 energy : -124.2753702823895594
|
||
Iter. 6: Coupled cluster CC2 energy : -124.2754757386481970
|
||
Iter. 7: Coupled cluster CC2 energy : -124.2756550174961632
|
||
Iter. 8: Coupled cluster CC2 energy : -124.2756512107183653
|
||
Iter. 9: Coupled cluster CC2 energy : -124.2756473011653924
|
||
Iter. 10: Coupled cluster CC2 energy : -124.2756493579739328
|
||
Iter. 11: Coupled cluster CC2 energy : -124.2756473405253672
|
||
Iter. 12: Coupled cluster CC2 energy : -124.2756471005964585
|
||
Iter. 13: Coupled cluster CC2 energy : -124.2756467057370173
|
||
Iter. 14: Coupled cluster CC2 energy : -124.2756457213651942
|
||
Iter. 15: Coupled cluster CC2 energy : -124.2756456032902435
|
||
Iter. 16: Coupled cluster CC2 energy : -124.2756455466624885
|
||
Iter. 17: Coupled cluster CC2 energy : -124.2756455485824603
|
||
|
||
CC2 energy converged to within 0.10D-07 is -124.275645548582
|
||
Final 2-norm of the CC vector function: 8.93102022D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -123.9969905139
|
||
|
||
Total MP2 energy: -124.2594432315
|
||
|
||
Total CC2 energy: -124.2756455486
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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. 34
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
Start vector guessed from diagonal
|
||
... selected element no. 23
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1698691781 4.6223754694
|
||
2 0.1734907771 4.7209241914
|
||
3 0.3367478748 9.1633758039
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -124.105776370530521
|
||
@@ 1 2 -124.102154771523843
|
||
@@ 1 3 -123.938897673750660
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6224 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.5163 %
|
||
|
||
Double Excitation Contribution : 14.4837 %
|
||
|
||
||T1||/||T2|| : 2.4299
|
||
|
||
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 | | 0.637039 |
|
||
| 3 3 | 1 1 | 39 | | 0.637039 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.097746 |
|
||
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.097746 |
|
||
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.129815 |
|
||
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.219438 |
|
||
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.129815 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9553
|
||
|
||
Printed all single excitations greater than 0.184950
|
||
|
||
Printed all double excitations greater than 0.076115
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7209 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.2667 %
|
||
|
||
Double Excitation Contribution : 10.7333 %
|
||
|
||
||T1||/||T2|| : 2.8839
|
||
|
||
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 | | -0.661423 |
|
||
| 3 3 | 1 1 | 39 | | 0.661423 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | -0.073700 |
|
||
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.104905 |
|
||
| 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | 0.073700 |
|
||
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.104905 |
|
||
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.134083 |
|
||
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.134083 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9715
|
||
|
||
Printed all single excitations greater than 0.188962
|
||
|
||
Printed all double excitations greater than 0.065523
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1634 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5512 %
|
||
|
||
Double Excitation Contribution : 7.4488 %
|
||
|
||
||T1||/||T2|| : 3.5249
|
||
|
||
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 | | 0.924150 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 3 2 | 23 12 | 265 | 0.126776 |
|
||
| 1 1 1 1 | 3 1 3 2 | 25 12 | 312 | -0.056932 |
|
||
| 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | -0.097339 |
|
||
| 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | -0.097339 |
|
||
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | 0.060706 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9466
|
||
|
||
Printed all single excitations greater than 0.192407
|
||
|
||
Printed all double excitations greater than 0.054585
|
||
|
||
--------------------------
|
||
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. 34
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
Start vector guessed from diagonal
|
||
... selected element no. 23
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1694831599 4.6118713821
|
||
2 0.1736797220 4.7260656450
|
||
3 0.2198627932 5.9827709390
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -124.106162388646865
|
||
@@ 1 2 -124.101965826574911
|
||
@@ 1 3 -124.055782755391917
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6119 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7583 %
|
||
|
||
Double Excitation Contribution (+/-): 2.4635 % / 1.7782 %
|
||
|
||
||T1||/||T2|| : 4.7513
|
||
|
||
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 | | 0.683573 |
|
||
| 3 3 | 1 1 | 39 | | 0.683573 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.055261 |
|
||
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.051684 |
|
||
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.055261 |
|
||
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.051684 |
|
||
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.105337 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
|
||
Printed all single excitations greater than 0.195712
|
||
|
||
|
||
Printed all double excitations greater than 0.041191
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7261 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4379 %
|
||
|
||
Double Excitation Contribution (+/-): 1.3234 % / 3.2387 %
|
||
|
||
||T1||/||T2|| : 4.5738
|
||
|
||
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 | | 0.683963 |
|
||
| 3 3 | 1 1 | 39 | | -0.683963 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.054088 |
|
||
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.054076 |
|
||
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | -0.054088 |
|
||
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.054076 |
|
||
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.116848 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
|
||
Printed all single excitations greater than 0.195385
|
||
|
||
|
||
Printed all double excitations greater than 0.042718
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9828 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9448 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3213 % / 0.7339 %
|
||
|
||
||T1||/||T2|| : 9.6832
|
||
|
||
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 | | 0.963609 |
|
||
| 1 1 | 3 3 | 25 | | -0.204788 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 3 2 | 23 12 | (-) 265 | 0.020569 |
|
||
| 2 1 2 1 | 1 1 1 2 | 34 12 | (+) 573 | -0.029257 |
|
||
| 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | -0.036154 |
|
||
| 3 1 3 1 | 1 1 1 2 | 39 12 | (+) 753 | -0.029257 |
|
||
| 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | -0.036154 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
|
||
Printed all single excitations greater than 0.198942
|
||
|
||
|
||
Printed all double excitations greater than 0.020545
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1680
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1789794170 4.8702776807
|
||
2 0.2811316208 7.6499805469
|
||
3 0.3554968765 9.6735620907
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -124.096666131617027
|
||
@@ 2 2 -123.994513927793406
|
||
@@ 2 3 -123.920148672125691
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8703 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7991 %
|
||
|
||
Double Excitation Contribution : 8.2009 %
|
||
|
||
||T1||/||T2|| : 3.3457
|
||
|
||
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 | | 0.279852 |
|
||
| 2 1 | 1 3 | 11 | | 0.901990 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 9 1 1 | 3 9 | 227 | 0.063589 |
|
||
| 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.117057 |
|
||
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.091008 |
|
||
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | -0.102889 |
|
||
| 1 1 2 1 | 7 5 1 2 | 22 16 | 442 | 0.068248 |
|
||
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.076787 |
|
||
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.068985 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9715
|
||
|
||
Printed all single excitations greater than 0.191624
|
||
|
||
Printed all double excitations greater than 0.057274
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6500 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.3345 %
|
||
|
||
Double Excitation Contribution : 9.6655 %
|
||
|
||
||T1||/||T2|| : 3.0571
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 16 | | 0.933015 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 3 3 | 13 24 | 657 | 0.087813 |
|
||
| 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.153026 |
|
||
| 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.128658 |
|
||
| 1 1 2 1 | 9 2 1 3 | 24 24 | 668 | 0.130123 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9670
|
||
|
||
Printed all single excitations greater than 0.190089
|
||
|
||
Printed all double excitations greater than 0.062179
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6736 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0748 %
|
||
|
||
Double Excitation Contribution : 6.9252 %
|
||
|
||
||T1||/||T2|| : 3.6661
|
||
|
||
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 | | 0.895607 |
|
||
| 2 1 | 1 3 | 11 | | -0.317133 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.055549 |
|
||
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.052723 |
|
||
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.116563 |
|
||
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | -0.052708 |
|
||
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.105974 |
|
||
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.087745 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9715
|
||
|
||
Printed all single excitations greater than 0.192951
|
||
|
||
Printed all double excitations greater than 0.052632
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3332
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1052927258 2.8651608158
|
||
2 0.2599977484 7.0748986260
|
||
3 0.2711459071 7.3782554563
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -124.170352822798165
|
||
@@ 2 2 -124.015647800160409
|
||
@@ 2 3 -124.004499641437420
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.8652 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1068 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2104 % / 0.6827 %
|
||
|
||
||T1||/||T2|| : 10.5339
|
||
|
||
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 | | 0.956057 |
|
||
| 2 1 | 2 3 | 12 | | -0.209455 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | -0.019658 |
|
||
| 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.024156 |
|
||
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | -0.022778 |
|
||
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.028245 |
|
||
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.022098 |
|
||
| 1 1 2 1 | 7 5 1 2 | 22 16 | (-) 442 | -0.022820 |
|
||
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.023719 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9807
|
||
|
||
|
||
Printed all single excitations greater than 0.199105
|
||
|
||
|
||
Printed all double excitations greater than 0.018901
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0749 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1392 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6989 % / 2.1618 %
|
||
|
||
||T1||/||T2|| : 5.8271
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 16 | | 0.737435 |
|
||
| 2 1 | 1 2 | 6 | | -0.617140 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.036926 |
|
||
| 2 1 1 1 | 2 3 2 3 | 7 25 | (-) 679 | 0.053943 |
|
||
| 2 1 1 1 | 2 3 3 3 | 12 25 | (+) 684 | -0.043964 |
|
||
| 2 1 1 1 | 2 3 3 3 | 12 25 | (-) 684 | 0.049342 |
|
||
| 1 1 2 1 | 9 2 1 3 | 24 24 | (-) 668 | -0.042449 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9670
|
||
|
||
|
||
Printed all single excitations greater than 0.197118
|
||
|
||
|
||
Printed all double excitations greater than 0.033828
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3783 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7882 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7387 % / 2.4730 %
|
||
|
||
||T1||/||T2|| : 5.4896
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 16 | | 0.695017 |
|
||
| 2 1 | 1 2 | 6 | | 0.662661 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.038006 |
|
||
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.040535 |
|
||
| 2 1 1 1 | 2 3 2 3 | 7 25 | (-) 679 | 0.055844 |
|
||
| 2 1 1 1 | 2 3 3 3 | 12 25 | (+) 684 | -0.041777 |
|
||
| 2 1 1 1 | 2 3 3 3 | 12 25 | (-) 684 | 0.047076 |
|
||
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.041921 |
|
||
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.036750 |
|
||
| 1 1 2 1 | 9 2 1 3 | 24 24 | (-) 668 | -0.040941 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9680
|
||
|
||
|
||
Printed all single excitations greater than 0.196762
|
||
|
||
|
||
Printed all double excitations greater than 0.035843
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1680
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no. 18
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1789794170 4.8702776807
|
||
2 0.2811316208 7.6499805469
|
||
3 0.3554968765 9.6735620907
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -124.096666131617027
|
||
@@ 3 2 -123.994513927793406
|
||
@@ 3 3 -123.920148672125691
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8703 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7991 %
|
||
|
||
Double Excitation Contribution : 8.2009 %
|
||
|
||
||T1||/||T2|| : 3.3457
|
||
|
||
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 | | 0.279852 |
|
||
| 3 1 | 1 3 | 11 | | 0.901990 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 9 1 1 | 3 9 | 227 | 0.063589 |
|
||
| 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.117057 |
|
||
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.102889 |
|
||
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.068985 |
|
||
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | -0.091008 |
|
||
| 1 1 3 1 | 5 5 1 2 | 22 16 | 442 | 0.068248 |
|
||
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.076787 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9715
|
||
|
||
Printed all single excitations greater than 0.191624
|
||
|
||
Printed all double excitations greater than 0.057274
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6500 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.3345 %
|
||
|
||
Double Excitation Contribution : 9.6655 %
|
||
|
||
||T1||/||T2|| : 3.0571
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.933015 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 5 3 3 | 15 27 | 743 | 0.087813 |
|
||
| 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.128658 |
|
||
| 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.153026 |
|
||
| 1 1 3 1 | 9 5 1 3 | 26 27 | 754 | 0.130123 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9670
|
||
|
||
Printed all single excitations greater than 0.190089
|
||
|
||
Printed all double excitations greater than 0.062179
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6736 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0748 %
|
||
|
||
Double Excitation Contribution : 6.9252 %
|
||
|
||
||T1||/||T2|| : 3.6661
|
||
|
||
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 | | 0.895607 |
|
||
| 3 1 | 1 3 | 11 | | -0.317133 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.055549 |
|
||
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.052708 |
|
||
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.116563 |
|
||
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.087745 |
|
||
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | -0.052723 |
|
||
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.105974 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9715
|
||
|
||
Printed all single excitations greater than 0.192951
|
||
|
||
Printed all double excitations greater than 0.052632
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3332
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no. 18
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1052927258 2.8651608158
|
||
2 0.2599977484 7.0748986260
|
||
3 0.2711459071 7.3782554563
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -124.170352822798165
|
||
@@ 3 2 -124.015647800160409
|
||
@@ 3 3 -124.004499641437420
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.8652 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1068 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2104 % / 0.6827 %
|
||
|
||
||T1||/||T2|| : 10.5339
|
||
|
||
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 | | 0.956057 |
|
||
| 3 1 | 2 3 | 12 | | -0.209455 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | -0.019658 |
|
||
| 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.024156 |
|
||
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.022098 |
|
||
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | 0.028245 |
|
||
| 1 1 3 1 | 5 5 1 2 | 22 16 | (-) 442 | -0.022820 |
|
||
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.023719 |
|
||
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | 0.022778 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9807
|
||
|
||
|
||
Printed all single excitations greater than 0.199105
|
||
|
||
|
||
Printed all double excitations greater than 0.018901
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0749 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1392 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6989 % / 2.1618 %
|
||
|
||
||T1||/||T2|| : 5.8271
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.737435 |
|
||
| 3 1 | 1 2 | 6 | | -0.617140 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.036926 |
|
||
| 3 1 1 1 | 4 6 2 3 | 9 28 | (-) 765 | 0.049342 |
|
||
| 3 1 1 1 | 4 6 3 3 | 14 28 | (-) 770 | 0.053943 |
|
||
| 1 1 3 1 | 9 5 1 3 | 26 27 | (-) 754 | -0.042449 |
|
||
| 4 1 1 2 | 2 6 2 1 | 4 21 | (+) 1528 | 0.043964 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9670
|
||
|
||
|
||
Printed all single excitations greater than 0.197118
|
||
|
||
|
||
Printed all double excitations greater than 0.033828
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3783 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7882 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7387 % / 2.4730 %
|
||
|
||
||T1||/||T2|| : 5.4896
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.695017 |
|
||
| 3 1 | 1 2 | 6 | | 0.662661 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.038006 |
|
||
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.041921 |
|
||
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.040535 |
|
||
| 3 1 1 1 | 4 6 2 3 | 9 28 | (-) 765 | 0.047076 |
|
||
| 3 1 1 1 | 4 6 3 3 | 14 28 | (-) 770 | 0.055844 |
|
||
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.036750 |
|
||
| 1 1 3 1 | 9 5 1 3 | 26 27 | (-) 754 | -0.040941 |
|
||
| 4 1 1 2 | 2 6 2 1 | 4 21 | (+) 1528 | 0.041777 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9680
|
||
|
||
|
||
Printed all single excitations greater than 0.196762
|
||
|
||
|
||
Printed all double excitations greater than 0.035843
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 12
|
||
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 0.1734916709 4.7209485132
|
||
2 0.1759791528 4.7886363387
|
||
3 0.5850830251 15.9209189900
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -124.102153877714258
|
||
@@ 4 2 -124.099666395823817
|
||
@@ 4 3 -123.690562523508447
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7209 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.1079 %
|
||
|
||
Double Excitation Contribution : 13.8921 %
|
||
|
||
||T1||/||T2|| : 2.4896
|
||
|
||
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 | | 0.649615 |
|
||
| 3 2 | 1 1 | 7 | | 0.649615 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.136314 |
|
||
| 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.103034 |
|
||
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.127079 |
|
||
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.127079 |
|
||
| 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | 0.103034 |
|
||
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.136314 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9668
|
||
|
||
Printed all single excitations greater than 0.185589
|
||
|
||
Printed all double excitations greater than 0.074544
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7886 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.0699 %
|
||
|
||
Double Excitation Contribution : 12.9301 %
|
||
|
||
||T1||/||T2|| : 2.5950
|
||
|
||
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 | | -0.653231 |
|
||
| 3 2 | 1 1 | 7 | | 0.653231 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.122378 |
|
||
| 4 1 1 1 | 1 9 3 3 | 5 31 | 1269 | -0.072886 |
|
||
| 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.103782 |
|
||
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.122378 |
|
||
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.122378 |
|
||
| 2 1 3 1 | 3 6 1 2 | 14 17 | 1054 | 0.072886 |
|
||
| 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | -0.103782 |
|
||
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.122378 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9724
|
||
|
||
Printed all single excitations greater than 0.186622
|
||
|
||
Printed all double excitations greater than 0.071917
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9209 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.0635 %
|
||
|
||
Double Excitation Contribution : 13.9365 %
|
||
|
||
||T1||/||T2|| : 2.4850
|
||
|
||
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 | | 0.647548 |
|
||
| 3 2 | 2 1 | 8 | | 0.647548 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 10 2 2 | 4 21 | 1108 | 0.107112 |
|
||
| 4 1 1 1 | 2 11 2 2 | 4 22 | 1124 | -0.121956 |
|
||
| 2 1 3 1 | 4 10 1 2 | 15 21 | 1119 | -0.131638 |
|
||
| 4 2 1 2 | 2 2 3 1 | 6 35 | 1334 | -0.121956 |
|
||
| 3 2 2 2 | 5 1 1 1 | 11 34 | 1323 | 0.107112 |
|
||
| 3 2 2 2 | 5 2 1 1 | 11 35 | 1339 | -0.131638 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9623
|
||
|
||
Printed all single excitations greater than 0.185541
|
||
|
||
Printed all double excitations greater than 0.074663
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 12
|
||
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 0.1736801848 4.7260782374
|
||
2 0.1752178018 4.7679189255
|
||
3 0.5863858024 15.9563693655
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -124.101965363812184
|
||
@@ 4 2 -124.100427746771260
|
||
@@ 4 3 -123.689259746142000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7261 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4378 %
|
||
|
||
Double Excitation Contribution (+/-): 1.3234 % / 3.2388 %
|
||
|
||
||T1||/||T2|| : 4.5737
|
||
|
||
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 | | 0.683962 |
|
||
| 3 2 | 1 1 | 7 | | 0.683962 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.060869 |
|
||
| 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.054090 |
|
||
| 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | -0.054079 |
|
||
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.055985 |
|
||
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.055985 |
|
||
| 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | 0.054090 |
|
||
| 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | -0.054079 |
|
||
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.060869 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
|
||
Printed all single excitations greater than 0.195385
|
||
|
||
|
||
Printed all double excitations greater than 0.042719
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7679 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1090 %
|
||
|
||
Double Excitation Contribution (+/-): 1.3370 % / 3.5541 %
|
||
|
||
||T1||/||T2|| : 4.4097
|
||
|
||
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 | | -0.682805 |
|
||
| 3 2 | 1 1 | 7 | | 0.682805 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.068767 |
|
||
| 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.054143 |
|
||
| 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | -0.054184 |
|
||
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.059023 |
|
||
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | -0.059023 |
|
||
| 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | -0.054143 |
|
||
| 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | 0.054184 |
|
||
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.068767 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9801
|
||
|
||
|
||
Printed all single excitations greater than 0.195048
|
||
|
||
|
||
Printed all double excitations greater than 0.044231
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9564 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4963 %
|
||
|
||
Double Excitation Contribution (+/-): 1.8294 % / 3.6743 %
|
||
|
||
||T1||/||T2|| : 4.1436
|
||
|
||
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 | | 0.678923 |
|
||
| 3 2 | 2 1 | 8 | | 0.678923 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 10 2 2 | 4 21 | (+) 1108 | 0.053994 |
|
||
| 4 1 1 1 | 2 10 2 2 | 4 21 | (-) 1108 | -0.056238 |
|
||
| 4 1 1 1 | 2 11 2 2 | 4 22 | (-) 1124 | 0.062359 |
|
||
| 3 1 2 1 | 4 8 1 2 | 10 19 | (+) 1082 | 0.051415 |
|
||
| 2 1 3 1 | 4 10 1 2 | 15 21 | (-) 1119 | 0.067440 |
|
||
| 4 2 1 2 | 2 2 3 1 | 6 35 | (+) 1334 | -0.051415 |
|
||
| 4 2 1 2 | 2 2 3 1 | 6 35 | (-) 1334 | 0.062359 |
|
||
| 3 2 2 2 | 5 1 1 1 | 11 34 | (+) 1323 | 0.053994 |
|
||
| 3 2 2 2 | 5 1 1 1 | 11 34 | (-) 1323 | -0.056238 |
|
||
| 3 2 2 2 | 5 2 1 1 | 11 35 | (-) 1339 | 0.067440 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
|
||
Printed all single excitations greater than 0.194418
|
||
|
||
|
||
Printed all double excitations greater than 0.046920
|
||
|
||
|
||
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 : -124.2756455485824603
|
||
Iter. 1: Coupled cluster CCSD energy : -124.2621258405765161
|
||
Iter. 2: Coupled cluster CCSD energy : -124.2712661825007245
|
||
Iter. 3: Coupled cluster CCSD energy : -124.2782711139861362
|
||
Iter. 4: Coupled cluster CCSD energy : -124.2777426047532572
|
||
Iter. 5: Coupled cluster CCSD energy : -124.2778870857466984
|
||
Iter. 6: Coupled cluster CCSD energy : -124.2775049252280013
|
||
Iter. 7: Coupled cluster CCSD energy : -124.2774084026426777
|
||
Iter. 8: Coupled cluster CCSD energy : -124.2774224309217175
|
||
Iter. 9: Coupled cluster CCSD energy : -124.2774303742520488
|
||
Iter. 10: Coupled cluster CCSD energy : -124.2774285896798290
|
||
Iter. 11: Coupled cluster CCSD energy : -124.2774310401662206
|
||
Iter. 12: Coupled cluster CCSD energy : -124.2774307582866840
|
||
Iter. 13: Coupled cluster CCSD energy : -124.2774307503317885
|
||
|
||
CCSD energy converged to within 0.10D-07 is -124.277430750332
|
||
Final 2-norm of the CC vector function: 5.73948129D-06
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -123.9969905139
|
||
|
||
Total RSTAR energy: -124.2756455486
|
||
|
||
Total CCSD energy: -124.2774307503
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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 0.2143664503 5.8332078418
|
||
2 0.2311537735 6.2900141431
|
||
3 0.3587925988 9.7632432581
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -124.063064299995034
|
||
@@ 1 2 -124.046276976801536
|
||
@@ 1 3 -123.918638151514017
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8332 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.2353 %
|
||
|
||
Double Excitation Contribution : 7.7647 %
|
||
|
||
||T1||/||T2|| : 3.4466
|
||
|
||
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 | | -0.673595 |
|
||
| 3 3 | 1 1 | 39 | | 0.673595 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.107642 |
|
||
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.107642 |
|
||
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.067210 |
|
||
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.067210 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9694
|
||
|
||
Printed all single excitations greater than 0.192078
|
||
|
||
Printed all double excitations greater than 0.055730
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2900 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0853 %
|
||
|
||
Double Excitation Contribution : 7.9147 %
|
||
|
||
||T1||/||T2|| : 3.4110
|
||
|
||
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 | | 0.346869 |
|
||
| 2 2 | 1 1 | 34 | | 0.614929 |
|
||
| 3 3 | 1 1 | 39 | | 0.614929 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 3 2 | 23 12 | 265 | 0.095876 |
|
||
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.079522 |
|
||
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.079522 |
|
||
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.060340 |
|
||
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.093455 |
|
||
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.060340 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9563
|
||
|
||
Printed all single excitations greater than 0.191922
|
||
|
||
Printed all double excitations greater than 0.056266
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7632 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4993 %
|
||
|
||
Double Excitation Contribution : 8.5007 %
|
||
|
||
||T1||/||T2|| : 3.2808
|
||
|
||
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 | | 0.840936 |
|
||
| 2 2 | 1 1 | 34 | | -0.288686 |
|
||
| 3 3 | 1 1 | 39 | | -0.288686 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 3 2 | 23 12 | 265 | 0.124485 |
|
||
| 1 1 1 1 | 3 1 3 2 | 25 12 | 312 | -0.061881 |
|
||
| 2 2 1 1 | 1 1 3 2 | 11 6 | 1007 | 0.066686 |
|
||
| 3 3 1 1 | 1 1 3 2 | 11 6 | 1413 | 0.066686 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9498
|
||
|
||
Printed all single excitations greater than 0.191311
|
||
|
||
Printed all double excitations greater than 0.058312
|
||
|
||
--------------------------
|
||
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 0.2024463215 5.5088446371
|
||
2 0.2105575561 5.7295625586
|
||
3 0.2185492595 5.9470278683
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -124.074984428800477
|
||
@@ 1 2 -124.066873194186996
|
||
@@ 1 3 -124.058881490859434
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5088 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3255 %
|
||
|
||
Double Excitation Contribution (+/-): 1.2072 % / 1.4673 %
|
||
|
||
||T1||/||T2|| : 6.0324
|
||
|
||
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 | | -0.262769 |
|
||
| 2 2 | 1 1 | 34 | | 0.660948 |
|
||
| 3 3 | 1 1 | 39 | | 0.660948 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.054174 |
|
||
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.049754 |
|
||
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.054174 |
|
||
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.049754 |
|
||
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.044569 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
|
||
Printed all single excitations greater than 0.197307
|
||
|
||
|
||
Printed all double excitations greater than 0.032708
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7296 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0800 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8826 % / 2.0374 %
|
||
|
||
||T1||/||T2|| : 5.7659
|
||
|
||
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 | | 0.690827 |
|
||
| 3 3 | 1 1 | 39 | | -0.690827 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.051922 |
|
||
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.056969 |
|
||
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | -0.051922 |
|
||
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.056969 |
|
||
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.054710 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
|
||
Printed all single excitations greater than 0.197058
|
||
|
||
|
||
Printed all double excitations greater than 0.034176
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9470 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6909 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2263 % / 1.0828 %
|
||
|
||
||T1||/||T2|| : 8.6826
|
||
|
||
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 | | 0.926614 |
|
||
| 1 1 | 3 3 | 25 | | -0.204155 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 3 2 | 23 12 | (-) 265 | 0.026660 |
|
||
| 1 1 1 1 | 5 1 3 3 | 27 23 | (-) 374 | 0.022981 |
|
||
| 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | -0.033025 |
|
||
| 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | -0.033025 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9506
|
||
|
||
|
||
Printed all single excitations greater than 0.198687
|
||
|
||
|
||
Printed all double excitations greater than 0.022883
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.1857682808 5.0550120632
|
||
2 0.2800401990 7.6202814485
|
||
3 0.3532842528 9.6133535372
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -124.091662469518582
|
||
@@ 2 2 -123.997390551360098
|
||
@@ 2 3 -123.924146497571954
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0550 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0647 %
|
||
|
||
Double Excitation Contribution : 7.9353 %
|
||
|
||
||T1||/||T2|| : 3.4062
|
||
|
||
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 | | 0.256610 |
|
||
| 2 1 | 1 3 | 11 | | 0.908932 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.151728 |
|
||
| 1 1 2 1 | 7 5 1 2 | 22 16 | 442 | 0.092157 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9610
|
||
|
||
Printed all single excitations greater than 0.191901
|
||
|
||
Printed all double excitations greater than 0.056339
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6203 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.6605 %
|
||
|
||
Double Excitation Contribution : 9.3395 %
|
||
|
||
||T1||/||T2|| : 3.1156
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 16 | | 0.929805 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.095487 |
|
||
| 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.073432 |
|
||
| 1 1 2 1 | 9 2 1 3 | 24 24 | 668 | 0.180924 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9549
|
||
|
||
Printed all single excitations greater than 0.190432
|
||
|
||
Printed all double excitations greater than 0.061121
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6134 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.1996 %
|
||
|
||
Double Excitation Contribution : 14.8004 %
|
||
|
||
||T1||/||T2|| : 2.3993
|
||
|
||
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 | | 0.867622 |
|
||
| 2 1 | 1 3 | 11 | | -0.261590 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.286079 |
|
||
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.086006 |
|
||
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.098301 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9592
|
||
|
||
Printed all single excitations greater than 0.184607
|
||
|
||
Printed all double excitations greater than 0.076943
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.1144175797 3.1134607211
|
||
2 0.2605846651 7.0908694416
|
||
3 0.2742034242 7.4614547289
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -124.163013170651652
|
||
@@ 2 2 -124.016846085220735
|
||
@@ 2 3 -124.003227326085224
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.1135 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0901 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1294 % / 0.7805 %
|
||
|
||
||T1||/||T2|| : 10.4357
|
||
|
||
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 | | 0.956146 |
|
||
| 2 1 | 2 3 | 12 | | -0.210066 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.027342 |
|
||
| 1 1 2 1 | 7 5 1 2 | 22 16 | (-) 442 | -0.039172 |
|
||
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.020105 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
|
||
Printed all single excitations greater than 0.199088
|
||
|
||
|
||
Printed all double excitations greater than 0.019078
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0909 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5390 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3318 % / 2.1292 %
|
||
|
||
||T1||/||T2|| : 6.2956
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 16 | | 0.864115 |
|
||
| 2 1 | 1 2 | 6 | | -0.426574 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.054053 |
|
||
| 2 1 1 1 | 2 3 2 3 | 7 25 | (-) 679 | 0.040133 |
|
||
| 2 1 1 1 | 2 3 3 3 | 12 25 | (-) 684 | 0.035989 |
|
||
| 1 1 2 1 | 9 2 1 3 | 24 24 | (-) 668 | -0.067286 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9690
|
||
|
||
|
||
Printed all single excitations greater than 0.197524
|
||
|
||
|
||
Printed all double excitations greater than 0.031375
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4615 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6059 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3711 % / 3.0230 %
|
||
|
||
||T1||/||T2|| : 5.3351
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 16 | | 0.494557 |
|
||
| 2 1 | 1 2 | 6 | | 0.814758 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.067491 |
|
||
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.092568 |
|
||
| 1 1 2 1 | 9 2 1 3 | 24 24 | (-) 668 | -0.038051 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9607
|
||
|
||
|
||
Printed all single excitations greater than 0.196577
|
||
|
||
|
||
Printed all double excitations greater than 0.036846
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.1857682808 5.0550120632
|
||
2 0.2800401990 7.6202814485
|
||
3 0.3532842528 9.6133535372
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -124.091662469518582
|
||
@@ 3 2 -123.997390551360098
|
||
@@ 3 3 -123.924146497571954
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0550 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0647 %
|
||
|
||
Double Excitation Contribution : 7.9353 %
|
||
|
||
||T1||/||T2|| : 3.4062
|
||
|
||
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 | | 0.256610 |
|
||
| 3 1 | 1 3 | 11 | | 0.908932 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.151728 |
|
||
| 1 1 3 1 | 5 5 1 2 | 22 16 | 442 | 0.092157 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9610
|
||
|
||
Printed all single excitations greater than 0.191901
|
||
|
||
Printed all double excitations greater than 0.056339
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6203 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.6605 %
|
||
|
||
Double Excitation Contribution : 9.3395 %
|
||
|
||
||T1||/||T2|| : 3.1156
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.929805 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.073432 |
|
||
| 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.095487 |
|
||
| 1 1 3 1 | 9 5 1 3 | 26 27 | 754 | 0.180924 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9549
|
||
|
||
Printed all single excitations greater than 0.190432
|
||
|
||
Printed all double excitations greater than 0.061121
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6134 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.1996 %
|
||
|
||
Double Excitation Contribution : 14.8004 %
|
||
|
||
||T1||/||T2|| : 2.3993
|
||
|
||
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 | | 0.867622 |
|
||
| 3 1 | 1 3 | 11 | | -0.261590 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.286079 |
|
||
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.086006 |
|
||
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.098301 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9592
|
||
|
||
Printed all single excitations greater than 0.184607
|
||
|
||
Printed all double excitations greater than 0.076943
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.1144175797 3.1134607211
|
||
2 0.2605846651 7.0908694416
|
||
3 0.2742034242 7.4614547289
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -124.163013170651652
|
||
@@ 3 2 -124.016846085220735
|
||
@@ 3 3 -124.003227326085224
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.1135 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0901 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1294 % / 0.7805 %
|
||
|
||
||T1||/||T2|| : 10.4357
|
||
|
||
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 | | 0.956146 |
|
||
| 3 1 | 2 3 | 12 | | -0.210066 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.027342 |
|
||
| 1 1 3 1 | 5 5 1 2 | 22 16 | (-) 442 | -0.039172 |
|
||
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.020105 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
|
||
Printed all single excitations greater than 0.199088
|
||
|
||
|
||
Printed all double excitations greater than 0.019078
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0909 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5390 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3318 % / 2.1292 %
|
||
|
||
||T1||/||T2|| : 6.2956
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.864115 |
|
||
| 3 1 | 1 2 | 6 | | -0.426574 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.054053 |
|
||
| 3 1 1 1 | 4 6 2 3 | 9 28 | (-) 765 | 0.035989 |
|
||
| 3 1 1 1 | 4 6 3 3 | 14 28 | (-) 770 | 0.040133 |
|
||
| 1 1 3 1 | 9 5 1 3 | 26 27 | (-) 754 | -0.067286 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9690
|
||
|
||
|
||
Printed all single excitations greater than 0.197524
|
||
|
||
|
||
Printed all double excitations greater than 0.031375
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4615 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6059 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3711 % / 3.0230 %
|
||
|
||
||T1||/||T2|| : 5.3351
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.494557 |
|
||
| 3 1 | 1 2 | 6 | | 0.814758 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.067491 |
|
||
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.092568 |
|
||
| 1 1 3 1 | 9 5 1 3 | 26 27 | (-) 754 | -0.038051 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9607
|
||
|
||
|
||
Printed all single excitations greater than 0.196577
|
||
|
||
|
||
Printed all double excitations greater than 0.036846
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.2143600525 5.8330337476
|
||
2 0.2159216205 5.8755261751
|
||
3 0.4236640569 11.5284854295
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -124.063070697839663
|
||
@@ 4 2 -124.061509129817239
|
||
@@ 4 3 -123.853766693384927
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8330 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3257 %
|
||
|
||
Double Excitation Contribution : 8.6743 %
|
||
|
||
||T1||/||T2|| : 3.2447
|
||
|
||
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 | | 0.670267 |
|
||
| 3 2 | 1 1 | 7 | | 0.670267 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.070101 |
|
||
| 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.107112 |
|
||
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.063657 |
|
||
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.063657 |
|
||
| 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | 0.107112 |
|
||
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.070101 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9692
|
||
|
||
Printed all single excitations greater than 0.191129
|
||
|
||
Printed all double excitations greater than 0.058904
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8755 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0480 %
|
||
|
||
Double Excitation Contribution : 7.9520 %
|
||
|
||
||T1||/||T2|| : 3.4023
|
||
|
||
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 | | -0.672891 |
|
||
| 3 2 | 1 1 | 7 | | 0.672891 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.060942 |
|
||
| 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.108387 |
|
||
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.060942 |
|
||
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.060942 |
|
||
| 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | -0.108387 |
|
||
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.060942 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9716
|
||
|
||
Printed all single excitations greater than 0.191883
|
||
|
||
Printed all double excitations greater than 0.056398
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5285 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.0027 %
|
||
|
||
Double Excitation Contribution : 95.9973 %
|
||
|
||
||T1||/||T2|| : 0.2042
|
||
|
||
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 | | 0.050745 |
|
||
| 3 2 | 1 1 | 7 | | 0.050745 |
|
||
| 4 1 | 1 2 | 3 | | 0.040332 |
|
||
| 4 1 | 1 3 | 5 | | -0.182248 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 2 | 11 6 | 151 | 0.270168 |
|
||
| 3 2 1 1 | 1 1 2 3 | 6 11 | 286 | 0.270168 |
|
||
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.852553 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9554
|
||
|
||
Printed all single excitations greater than 0.040013
|
||
|
||
Printed all double excitations greater than 0.195956
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.2105531446 5.7294425132
|
||
2 0.2139045086 5.8206377668
|
||
3 0.3834089528 10.4330883252
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -124.066877605773669
|
||
@@ 4 2 -124.063526241768130
|
||
@@ 4 3 -123.894021797494716
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7294 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0799 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8826 % / 2.0376 %
|
||
|
||
||T1||/||T2|| : 5.7659
|
||
|
||
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 | | 0.690825 |
|
||
| 3 2 | 1 1 | 7 | | 0.690825 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.051917 |
|
||
| 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | -0.056972 |
|
||
| 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | 0.051917 |
|
||
| 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | -0.056972 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
|
||
Printed all single excitations greater than 0.197058
|
||
|
||
|
||
Printed all double excitations greater than 0.034177
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8206 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8514 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8786 % / 2.2700 %
|
||
|
||
||T1||/||T2|| : 5.5462
|
||
|
||
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 | | -0.690188 |
|
||
| 3 2 | 1 1 | 7 | | 0.690188 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.051571 |
|
||
| 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | -0.056717 |
|
||
| 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | -0.051571 |
|
||
| 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | 0.056717 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
|
||
Printed all single excitations greater than 0.196826
|
||
|
||
|
||
Printed all double excitations greater than 0.035488
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4331 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.6413 %
|
||
|
||
Double Excitation Contribution (+/-): 7.3134 % / 90.0454 %
|
||
|
||
||T1||/||T2|| : 0.1647
|
||
|
||
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 | | -0.114364 |
|
||
| 3 2 | 1 1 | 7 | | 0.114364 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 2 | 11 6 | (-) 151 | -0.212764 |
|
||
| 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | -0.255520 |
|
||
| 3 2 1 1 | 1 1 2 3 | 6 11 | (-) 286 | -0.212764 |
|
||
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.847619 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9489
|
||
|
||
|
||
Printed all single excitations greater than 0.032504
|
||
|
||
|
||
Printed all double excitations greater than 0.197341
|
||
|
||
|
||
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 : -124.2774307503317885
|
||
Iter. 1: Coupled cluster CC3 energy : -124.2899536479150839
|
||
Iter. 2: Coupled cluster CC3 energy : -124.2887178826502605
|
||
Iter. 3: Coupled cluster CC3 energy : -124.2907261993816803
|
||
Iter. 4: Coupled cluster CC3 energy : -124.2915943924458588
|
||
Iter. 5: Coupled cluster CC3 energy : -124.2917843480844908
|
||
Iter. 6: Coupled cluster CC3 energy : -124.2916904312553470
|
||
Iter. 7: Coupled cluster CC3 energy : -124.2917033147355994
|
||
Iter. 8: Coupled cluster CC3 energy : -124.2917080172350381
|
||
Iter. 9: Coupled cluster CC3 energy : -124.2917092333023845
|
||
Iter. 10: Coupled cluster CC3 energy : -124.2917095965097616
|
||
Iter. 11: Coupled cluster CC3 energy : -124.2917098243027141
|
||
Iter. 12: Coupled cluster CC3 energy : -124.2917097251291665
|
||
Iter. 13: Coupled cluster CC3 energy : -124.2917097087898810
|
||
Iter. 14: Coupled cluster CC3 energy : -124.2917096905244847
|
||
Iter. 15: Coupled cluster CC3 energy : -124.2917096927972267
|
||
|
||
CC3 energy converged to within 0.10D-07 is -124.291709692797
|
||
Final 2-norm of the CC vector function: 6.30331833D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -123.9969905139
|
||
|
||
Total RSTAR energy: -124.2774307503
|
||
|
||
Total CC3 energy: -124.2917096928
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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= 0.358793
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1777355393 4.8364300472
|
||
2 0.1838315086 5.0023098097
|
||
3 0.3444725854 9.3735758712
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -124.113974153515173
|
||
@@ 1 2 -124.107878184223509
|
||
@@ 1 3 -123.947237107394926
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8364 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 71.7827 %
|
||
|
||
Double Excitation Contribution : 28.2173 %
|
||
|
||
||T1||/||T2|| : 1.5950
|
||
|
||
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 | | 0.259955 |
|
||
| 2 2 | 1 1 | 34 | | 0.554486 |
|
||
| 3 3 | 1 1 | 39 | | 0.554486 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.161828 |
|
||
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.161828 |
|
||
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.166576 |
|
||
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.326919 |
|
||
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.166576 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9472
|
||
|
||
Printed all single excitations greater than 0.169449
|
||
|
||
Printed all double excitations greater than 0.106240
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0023 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 81.2478 %
|
||
|
||
Double Excitation Contribution : 18.7522 %
|
||
|
||
||T1||/||T2|| : 2.0815
|
||
|
||
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 | | -0.629922 |
|
||
| 3 3 | 1 1 | 39 | | 0.629922 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.180086 |
|
||
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.180086 |
|
||
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.161769 |
|
||
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.161769 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9544
|
||
|
||
Printed all single excitations greater than 0.180275
|
||
|
||
Printed all double excitations greater than 0.086608
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3736 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 83.8489 %
|
||
|
||
Double Excitation Contribution : 16.1511 %
|
||
|
||
||T1||/||T2|| : 2.2785
|
||
|
||
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 | | 0.877044 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 3 2 | 23 12 | 265 | 0.186064 |
|
||
| 1 1 1 1 | 3 1 3 2 | 25 12 | 312 | -0.082970 |
|
||
| 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | -0.106237 |
|
||
| 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | -0.106237 |
|
||
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | 0.114131 |
|
||
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.100778 |
|
||
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.100778 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9309
|
||
|
||
Printed all single excitations greater than 0.183138
|
||
|
||
Printed all double excitations greater than 0.080377
|
||
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= 0.344473
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.178876 4.867471
|
||
2 0.184347 5.016326
|
||
3 0.344692 9.379555
|
||
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= 0.344692
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.178858 4.866966
|
||
2 0.184342 5.016188
|
||
3 0.344688 9.379442
|
||
|
||
Converged root to diff. 0.000004 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -123.947021545867074
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8670 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 72.2891 %
|
||
|
||
Double Excitation Contribution : 27.7109 %
|
||
|
||
||T1||/||T2|| : 1.6151
|
||
|
||
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 | | 0.261070 |
|
||
| 2 2 | 1 1 | 34 | | 0.556455 |
|
||
| 3 3 | 1 1 | 39 | | 0.556455 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.160611 |
|
||
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.160611 |
|
||
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.164821 |
|
||
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.322558 |
|
||
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.164821 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9473
|
||
|
||
Printed all single excitations greater than 0.170046
|
||
|
||
Printed all double excitations greater than 0.105282
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0162 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 81.4369 %
|
||
|
||
Double Excitation Contribution : 18.5631 %
|
||
|
||
||T1||/||T2|| : 2.0945
|
||
|
||
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 | | -0.630683 |
|
||
| 3 3 | 1 1 | 39 | | 0.630683 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.179201 |
|
||
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.179201 |
|
||
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.160316 |
|
||
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.160316 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9545
|
||
|
||
Printed all single excitations greater than 0.180485
|
||
|
||
Printed all double excitations greater than 0.086170
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3794 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.0076 %
|
||
|
||
Double Excitation Contribution : 15.9924 %
|
||
|
||
||T1||/||T2|| : 2.2919
|
||
|
||
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 | | 0.877181 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 3 2 | 23 12 | 265 | 0.185121 |
|
||
| 1 1 1 1 | 3 1 3 2 | 25 12 | 312 | -0.082720 |
|
||
| 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | -0.105548 |
|
||
| 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | -0.105548 |
|
||
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | 0.112830 |
|
||
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.099872 |
|
||
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.099872 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9303
|
||
|
||
Printed all single excitations greater than 0.183311
|
||
|
||
Printed all double excitations greater than 0.079981
|
||
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= 0.184342
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.189220 5.148940
|
||
2 0.189346 5.152363
|
||
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= 0.189346
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.188955 5.141721
|
||
2 0.189213 5.148752
|
||
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= 0.189213
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.188960 5.141853
|
||
2 0.189215 5.148806
|
||
|
||
Converged root to diff. -0.000002 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -124.102494543958628
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1419 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 76.6560 %
|
||
|
||
Double Excitation Contribution : 23.3440 %
|
||
|
||
||T1||/||T2|| : 1.8121
|
||
|
||
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 | | 0.271645 |
|
||
| 2 2 | 1 1 | 34 | | 0.572883 |
|
||
| 3 3 | 1 1 | 39 | | 0.572883 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.149114 |
|
||
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.149114 |
|
||
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.148672 |
|
||
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.283100 |
|
||
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.148672 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9482
|
||
|
||
Printed all single excitations greater than 0.175107
|
||
|
||
Printed all double excitations greater than 0.096631
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1488 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 83.1679 %
|
||
|
||
Double Excitation Contribution : 16.8321 %
|
||
|
||
||T1||/||T2|| : 2.2228
|
||
|
||
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 | | -0.637653 |
|
||
| 3 3 | 1 1 | 39 | | 0.637653 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.170455 |
|
||
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.170455 |
|
||
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.147103 |
|
||
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.147103 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9563
|
||
|
||
Printed all single excitations greater than 0.182393
|
||
|
||
Printed all double excitations greater than 0.082054
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.188960
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.188973 5.142211
|
||
|
||
Converged root to diff. -0.000013 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -124.102736912670167
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1422 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 76.6560 %
|
||
|
||
Double Excitation Contribution : 23.3440 %
|
||
|
||
||T1||/||T2|| : 1.8121
|
||
|
||
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 | | 0.271645 |
|
||
| 2 2 | 1 1 | 34 | | 0.572883 |
|
||
| 3 3 | 1 1 | 39 | | 0.572883 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.149114 |
|
||
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.149114 |
|
||
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.148672 |
|
||
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.283100 |
|
||
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.148672 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9482
|
||
|
||
Printed all single excitations greater than 0.175107
|
||
|
||
Printed all double excitations greater than 0.096631
|
||
|
||
--------------------------
|
||
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= 0.218549
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1847740953 5.0279588994
|
||
2 0.1889463940 5.1414929236
|
||
3 0.2188372187 5.9548636381
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -124.106935597491301
|
||
@@ 1 2 -124.102763298747647
|
||
@@ 1 3 -124.072872474075339
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0280 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5194 %
|
||
|
||
Double Excitation Contribution (+/-): 4.3934 % / 3.0872 %
|
||
|
||
||T1||/||T2|| : 3.5168
|
||
|
||
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 | | 0.669337 |
|
||
| 3 3 | 1 1 | 39 | | 0.669337 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.089074 |
|
||
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.087395 |
|
||
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.089074 |
|
||
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.087395 |
|
||
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.138680 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9728
|
||
|
||
|
||
Printed all single excitations greater than 0.192374
|
||
|
||
|
||
Printed all double excitations greater than 0.054701
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1415 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.1780 %
|
||
|
||
Double Excitation Contribution (+/-): 2.2080 % / 5.6140 %
|
||
|
||
||T1||/||T2|| : 3.4329
|
||
|
||
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 | | 0.671215 |
|
||
| 3 3 | 1 1 | 39 | | -0.671215 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.086353 |
|
||
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.091772 |
|
||
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | -0.086353 |
|
||
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.091772 |
|
||
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.146732 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9769
|
||
|
||
|
||
Printed all single excitations greater than 0.192019
|
||
|
||
|
||
Printed all double excitations greater than 0.055936
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9549 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0055 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4411 % / 1.5534 %
|
||
|
||
||T1||/||T2|| : 7.0098
|
||
|
||
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 | | 0.953942 |
|
||
| 1 1 | 3 3 | 25 | | -0.205185 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 3 2 | 23 12 | (-) 265 | 0.031692 |
|
||
| 2 1 2 1 | 1 1 1 2 | 34 12 | (+) 573 | -0.038069 |
|
||
| 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | -0.049604 |
|
||
| 3 1 3 1 | 1 1 1 2 | 39 12 | (+) 753 | -0.038069 |
|
||
| 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | -0.049604 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
|
||
Printed all single excitations greater than 0.197995
|
||
|
||
|
||
Printed all double excitations greater than 0.028246
|
||
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= 0.218837
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.184777 5.028033
|
||
2 0.188949 5.141561
|
||
3 0.218837 5.954855
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -124.072872780035723
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0280 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5194 %
|
||
|
||
Double Excitation Contribution (+/-): 4.3934 % / 3.0872 %
|
||
|
||
||T1||/||T2|| : 3.5168
|
||
|
||
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 | | 0.669337 |
|
||
| 3 3 | 1 1 | 39 | | 0.669337 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.089074 |
|
||
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.087395 |
|
||
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.089074 |
|
||
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.087395 |
|
||
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.138680 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9728
|
||
|
||
|
||
Printed all single excitations greater than 0.192374
|
||
|
||
|
||
Printed all double excitations greater than 0.054701
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1416 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.1780 %
|
||
|
||
Double Excitation Contribution (+/-): 2.2080 % / 5.6140 %
|
||
|
||
||T1||/||T2|| : 3.4329
|
||
|
||
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 | | 0.671215 |
|
||
| 3 3 | 1 1 | 39 | | -0.671215 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.086353 |
|
||
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.091772 |
|
||
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | -0.086353 |
|
||
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.091772 |
|
||
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.146732 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9769
|
||
|
||
|
||
Printed all single excitations greater than 0.192019
|
||
|
||
|
||
Printed all double excitations greater than 0.055936
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9549 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0055 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4411 % / 1.5534 %
|
||
|
||
||T1||/||T2|| : 7.0098
|
||
|
||
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 | | 0.953942 |
|
||
| 1 1 | 3 3 | 25 | | -0.205185 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 3 2 | 23 12 | (-) 265 | 0.031692 |
|
||
| 2 1 2 1 | 1 1 1 2 | 34 12 | (+) 573 | -0.038069 |
|
||
| 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | -0.049604 |
|
||
| 3 1 3 1 | 1 1 1 2 | 39 12 | (+) 753 | -0.038069 |
|
||
| 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | -0.049604 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
|
||
Printed all single excitations greater than 0.197995
|
||
|
||
|
||
Printed all double excitations greater than 0.028246
|
||
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= 0.188949
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.185367 5.044102
|
||
2 0.189637 5.160292
|
||
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= 0.189637
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.185374 5.044280
|
||
2 0.189643 5.160454
|
||
|
||
Converged root to diff. -0.000006 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -124.102066498324277
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0443 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6897 %
|
||
|
||
Double Excitation Contribution (+/-): 4.2664 % / 3.0439 %
|
||
|
||
||T1||/||T2|| : 3.5608
|
||
|
||
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 | | 0.669869 |
|
||
| 3 3 | 1 1 | 39 | | 0.669869 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.088266 |
|
||
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.086527 |
|
||
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.088266 |
|
||
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.086527 |
|
||
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.135612 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9728
|
||
|
||
|
||
Printed all single excitations greater than 0.192551
|
||
|
||
|
||
Printed all double excitations greater than 0.054075
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1605 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.3474 %
|
||
|
||
Double Excitation Contribution (+/-): 2.1669 % / 5.4857 %
|
||
|
||
||T1||/||T2|| : 3.4738
|
||
|
||
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 | | 0.671878 |
|
||
| 3 3 | 1 1 | 39 | | -0.671878 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.085476 |
|
||
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.090984 |
|
||
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | -0.085476 |
|
||
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.090984 |
|
||
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | -0.143891 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
|
||
Printed all single excitations greater than 0.192195
|
||
|
||
|
||
Printed all double excitations greater than 0.055327
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.185374
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.185431 5.045826
|
||
|
||
Converged root to diff. -0.000057 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -124.106278996912138
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0458 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.7087 %
|
||
|
||
Double Excitation Contribution (+/-): 4.2513 % / 3.0400 %
|
||
|
||
||T1||/||T2|| : 3.5658
|
||
|
||
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 | | 0.669944 |
|
||
| 3 3 | 1 1 | 39 | | 0.669944 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.088165 |
|
||
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.086457 |
|
||
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.088165 |
|
||
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.086457 |
|
||
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.135257 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9729
|
||
|
||
|
||
Printed all single excitations greater than 0.192571
|
||
|
||
|
||
Printed all double excitations greater than 0.054005
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.353284
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1805069999 4.9118453268
|
||
2 0.2719672394 7.4006050449
|
||
3 0.3295894630 8.9685855080
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -124.111202692899525
|
||
@@ 2 2 -124.019742453356471
|
||
@@ 2 3 -123.962120229844501
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9118 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.3520 %
|
||
|
||
Double Excitation Contribution : 13.6480 %
|
||
|
||
||T1||/||T2|| : 2.5154
|
||
|
||
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 | | 0.261857 |
|
||
| 2 1 | 1 3 | 11 | | 0.876318 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.184780 |
|
||
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.094981 |
|
||
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | -0.098651 |
|
||
| 1 1 2 1 | 7 5 1 2 | 22 16 | 442 | 0.106341 |
|
||
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.112988 |
|
||
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.102434 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9612
|
||
|
||
Printed all single excitations greater than 0.185852
|
||
|
||
Printed all double excitations greater than 0.073886
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4006 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 81.0157 %
|
||
|
||
Double Excitation Contribution : 18.9843 %
|
||
|
||
||T1||/||T2|| : 2.0658
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 16 | | 0.873609 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.170812 |
|
||
| 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.152815 |
|
||
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.100738 |
|
||
| 1 1 2 1 | 9 2 1 3 | 24 24 | 668 | 0.248056 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9420
|
||
|
||
Printed all single excitations greater than 0.180017
|
||
|
||
Printed all double excitations greater than 0.087142
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.9686 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 68.4799 %
|
||
|
||
Double Excitation Contribution : 31.5201 %
|
||
|
||
||T1||/||T2|| : 1.4740
|
||
|
||
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 | | 0.751704 |
|
||
| 2 1 | 1 3 | 11 | | -0.285595 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.329149 |
|
||
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.257213 |
|
||
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.203416 |
|
||
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | -0.137579 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9388
|
||
|
||
Printed all single excitations greater than 0.165505
|
||
|
||
Printed all double excitations greater than 0.112286
|
||
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= 0.329589
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.180748 4.918398
|
||
2 0.272268 7.408787
|
||
3 0.330275 8.987235
|
||
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= 0.330275
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.180740 4.918198
|
||
2 0.272256 7.408464
|
||
3 0.330256 8.986717
|
||
|
||
Converged root to diff. 0.000019 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -123.961453909209467
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9182 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.5124 %
|
||
|
||
Double Excitation Contribution : 13.4876 %
|
||
|
||
||T1||/||T2|| : 2.5326
|
||
|
||
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 | | 0.261410 |
|
||
| 2 1 | 1 3 | 11 | | 0.877352 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.184163 |
|
||
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.093803 |
|
||
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | -0.097713 |
|
||
| 1 1 2 1 | 7 5 1 2 | 22 16 | 442 | 0.106034 |
|
||
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.111444 |
|
||
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.100719 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9613
|
||
|
||
Printed all single excitations greater than 0.186024
|
||
|
||
Printed all double excitations greater than 0.073451
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4085 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 81.2516 %
|
||
|
||
Double Excitation Contribution : 18.7484 %
|
||
|
||
||T1||/||T2|| : 2.0818
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 16 | | 0.875051 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.169326 |
|
||
| 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.151017 |
|
||
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.099048 |
|
||
| 1 1 2 1 | 9 2 1 3 | 24 24 | 668 | 0.246961 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9423
|
||
|
||
Printed all single excitations greater than 0.180279
|
||
|
||
Printed all double excitations greater than 0.086599
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.9867 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 68.9156 %
|
||
|
||
Double Excitation Contribution : 31.0844 %
|
||
|
||
||T1||/||T2|| : 1.4890
|
||
|
||
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 | | 0.754735 |
|
||
| 2 1 | 1 3 | 11 | | -0.285577 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.330022 |
|
||
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.253390 |
|
||
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.199415 |
|
||
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | -0.135804 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9394
|
||
|
||
Printed all single excitations greater than 0.166031
|
||
|
||
Printed all double excitations greater than 0.111507
|
||
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= 0.272256
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.181296 4.933311
|
||
2 0.272947 7.427265
|
||
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= 0.272947
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.181287 4.933064
|
||
2 0.272936 7.426977
|
||
|
||
Converged root to diff. 0.000011 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -124.018773294648128
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9331 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.8793 %
|
||
|
||
Double Excitation Contribution : 13.1207 %
|
||
|
||
||T1||/||T2|| : 2.5732
|
||
|
||
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 | | 0.260333 |
|
||
| 2 1 | 1 3 | 11 | | 0.879729 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.182693 |
|
||
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.091097 |
|
||
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | -0.095494 |
|
||
| 1 1 2 1 | 7 5 1 2 | 22 16 | 442 | 0.105334 |
|
||
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.107931 |
|
||
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.096737 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9616
|
||
|
||
Printed all single excitations greater than 0.186418
|
||
|
||
Printed all double excitations greater than 0.072445
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4270 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 81.7787 %
|
||
|
||
Double Excitation Contribution : 18.2213 %
|
||
|
||
||T1||/||T2|| : 2.1185
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 16 | | 0.878272 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | -0.165934 |
|
||
| 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | -0.147006 |
|
||
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.095199 |
|
||
| 1 1 2 1 | 9 2 1 3 | 24 24 | 668 | 0.244527 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9431
|
||
|
||
Printed all single excitations greater than 0.180863
|
||
|
||
Printed all double excitations greater than 0.085373
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.181287
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.182075 4.954508
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.182075
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.182066 4.954273
|
||
|
||
Converged root to diff. 0.000009 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -124.109643516778135
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9543 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.3665 %
|
||
|
||
Double Excitation Contribution : 12.6335 %
|
||
|
||
||T1||/||T2|| : 2.6297
|
||
|
||
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 | | 0.258975 |
|
||
| 2 1 | 1 3 | 11 | | 0.882862 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.180633 |
|
||
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.087392 |
|
||
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | -0.092417 |
|
||
| 1 1 2 1 | 7 5 1 2 | 22 16 | 442 | 0.104353 |
|
||
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.103208 |
|
||
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.091433 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9619
|
||
|
||
Printed all single excitations greater than 0.186940
|
||
|
||
Printed all double excitations greater than 0.071087
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.274203
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1162425099 3.1631195980
|
||
2 0.2520984180 6.8599469108
|
||
3 0.2636604014 7.1745644833
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -124.175467182912357
|
||
@@ 2 2 -124.039611274802851
|
||
@@ 2 3 -124.028049291403690
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.1631 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4065 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2815 % / 1.3120 %
|
||
|
||
||T1||/||T2|| : 7.8584
|
||
|
||
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 | | 0.954329 |
|
||
| 2 1 | 2 3 | 12 | | -0.204960 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.033395 |
|
||
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | -0.026879 |
|
||
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.032545 |
|
||
| 1 1 2 1 | 7 5 1 2 | 22 16 | (-) 442 | -0.046447 |
|
||
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.042258 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
|
||
Printed all single excitations greater than 0.198400
|
||
|
||
|
||
Printed all double excitations greater than 0.025247
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8599 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7404 %
|
||
|
||
Double Excitation Contribution (+/-): 1.4500 % / 6.8096 %
|
||
|
||
||T1||/||T2|| : 3.3327
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 16 | | 0.473360 |
|
||
| 2 1 | 1 2 | 6 | | -0.796059 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | 0.080802 |
|
||
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.132749 |
|
||
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.093299 |
|
||
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.109296 |
|
||
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.067293 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9524
|
||
|
||
|
||
Printed all single excitations greater than 0.191562
|
||
|
||
|
||
Printed all double excitations greater than 0.057479
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1746 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5127 %
|
||
|
||
Double Excitation Contribution (+/-): 1.1080 % / 5.3792 %
|
||
|
||
||T1||/||T2|| : 3.7967
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 16 | | 0.848912 |
|
||
| 2 1 | 1 2 | 6 | | 0.415519 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.052727 |
|
||
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.062968 |
|
||
| 2 1 1 1 | 2 3 2 3 | 7 25 | (-) 679 | 0.078131 |
|
||
| 2 1 1 1 | 2 3 3 3 | 12 25 | (+) 684 | -0.065368 |
|
||
| 2 1 1 1 | 2 3 3 3 | 12 25 | (-) 684 | 0.072263 |
|
||
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | -0.058843 |
|
||
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.065999 |
|
||
| 1 1 2 1 | 9 2 1 3 | 24 24 | (-) 668 | -0.096201 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9658
|
||
|
||
|
||
Printed all single excitations greater than 0.193404
|
||
|
||
|
||
Printed all double excitations greater than 0.050940
|
||
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= 0.263660
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.116269 3.163842
|
||
2 0.252312 6.865750
|
||
3 0.263801 7.178382
|
||
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= 0.263801
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.116269 3.163844
|
||
2 0.252312 6.865749
|
||
3 0.263801 7.178394
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -124.027908572656770
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.1638 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4143 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2795 % / 1.3062 %
|
||
|
||
||T1||/||T2|| : 7.8780
|
||
|
||
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 | | 0.954338 |
|
||
| 2 1 | 2 3 | 12 | | -0.204959 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.033321 |
|
||
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | -0.026751 |
|
||
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.032384 |
|
||
| 1 1 2 1 | 7 5 1 2 | 22 16 | (-) 442 | -0.046384 |
|
||
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.042066 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
|
||
Printed all single excitations greater than 0.198408
|
||
|
||
|
||
Printed all double excitations greater than 0.025185
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8657 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.8554 %
|
||
|
||
Double Excitation Contribution (+/-): 1.4210 % / 6.7235 %
|
||
|
||
||T1||/||T2|| : 3.3583
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 16 | | 0.479357 |
|
||
| 2 1 | 1 2 | 6 | | -0.793283 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | 0.080167 |
|
||
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.132047 |
|
||
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.091786 |
|
||
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.107698 |
|
||
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.066328 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9526
|
||
|
||
|
||
Printed all single excitations greater than 0.191682
|
||
|
||
|
||
Printed all double excitations greater than 0.057077
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1784 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5370 %
|
||
|
||
Double Excitation Contribution (+/-): 1.0993 % / 5.3636 %
|
||
|
||
||T1||/||T2|| : 3.8043
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 16 | | 0.845960 |
|
||
| 2 1 | 1 2 | 6 | | 0.421651 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.053195 |
|
||
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.063860 |
|
||
| 2 1 1 1 | 2 3 2 3 | 7 25 | (-) 679 | 0.077540 |
|
||
| 2 1 1 1 | 2 3 3 3 | 12 25 | (+) 684 | -0.064732 |
|
||
| 2 1 1 1 | 2 3 3 3 | 12 25 | (-) 684 | 0.071647 |
|
||
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | -0.058792 |
|
||
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.066028 |
|
||
| 1 1 2 1 | 9 2 1 3 | 24 24 | (-) 668 | -0.095615 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9657
|
||
|
||
|
||
Printed all single excitations greater than 0.193429
|
||
|
||
|
||
Printed all double excitations greater than 0.050845
|
||
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= 0.252312
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.116295 3.164556
|
||
2 0.252512 6.871214
|
||
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= 0.252512
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.116295 3.164560
|
||
2 0.252513 6.871215
|
||
|
||
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 -124.039197161760057
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.1646 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4224 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2774 % / 1.3002 %
|
||
|
||
||T1||/||T2|| : 7.8986
|
||
|
||
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 | | 0.954343 |
|
||
| 2 1 | 2 3 | 12 | | -0.204988 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.033247 |
|
||
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | -0.026592 |
|
||
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.032233 |
|
||
| 1 1 2 1 | 7 5 1 2 | 22 16 | (-) 442 | -0.046318 |
|
||
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.041861 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
|
||
Printed all single excitations greater than 0.198416
|
||
|
||
|
||
Printed all double excitations greater than 0.025120
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8712 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.9720 %
|
||
|
||
Double Excitation Contribution (+/-): 1.3868 % / 6.6412 %
|
||
|
||
||T1||/||T2|| : 3.3847
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 16 | | 0.485027 |
|
||
| 2 1 | 1 2 | 6 | | -0.790680 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | 0.079643 |
|
||
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.131670 |
|
||
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.090011 |
|
||
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.105913 |
|
||
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.065191 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9527
|
||
|
||
|
||
Printed all single excitations greater than 0.191804
|
||
|
||
|
||
Printed all double excitations greater than 0.056667
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.116295
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.116600 3.172848
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.116600
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.116600 3.172854
|
||
|
||
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 -124.175109464992531
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.1729 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5096 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2563 % / 1.2341 %
|
||
|
||
||T1||/||T2|| : 8.1301
|
||
|
||
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 | | 0.954389 |
|
||
| 2 1 | 2 3 | 12 | | -0.205299 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.032508 |
|
||
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | -0.024922 |
|
||
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.030659 |
|
||
| 1 1 2 1 | 7 5 1 2 | 22 16 | (-) 442 | -0.045584 |
|
||
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.039386 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
|
||
Printed all single excitations greater than 0.198504
|
||
|
||
|
||
Printed all double excitations greater than 0.024416
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.353284
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1805069999 4.9118453268
|
||
2 0.2719672394 7.4006050449
|
||
3 0.3295894630 8.9685855080
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -124.111202692899525
|
||
@@ 3 2 -124.019742453356486
|
||
@@ 3 3 -123.962120229844501
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9118 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.3520 %
|
||
|
||
Double Excitation Contribution : 13.6480 %
|
||
|
||
||T1||/||T2|| : 2.5154
|
||
|
||
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 | | 0.261857 |
|
||
| 3 1 | 1 3 | 11 | | 0.876318 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.184780 |
|
||
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.098651 |
|
||
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.102434 |
|
||
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | -0.094981 |
|
||
| 1 1 3 1 | 5 5 1 2 | 22 16 | 442 | 0.106341 |
|
||
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.112988 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9612
|
||
|
||
Printed all single excitations greater than 0.185852
|
||
|
||
Printed all double excitations greater than 0.073886
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4006 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 81.0157 %
|
||
|
||
Double Excitation Contribution : 18.9843 %
|
||
|
||
||T1||/||T2|| : 2.0658
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.873609 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.152815 |
|
||
| 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.170812 |
|
||
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.100738 |
|
||
| 1 1 3 1 | 9 5 1 3 | 26 27 | 754 | 0.248056 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9420
|
||
|
||
Printed all single excitations greater than 0.180017
|
||
|
||
Printed all double excitations greater than 0.087142
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.9686 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 68.4799 %
|
||
|
||
Double Excitation Contribution : 31.5201 %
|
||
|
||
||T1||/||T2|| : 1.4740
|
||
|
||
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 | | 0.751704 |
|
||
| 3 1 | 1 3 | 11 | | -0.285595 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.329149 |
|
||
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.203416 |
|
||
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.257213 |
|
||
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.137579 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9388
|
||
|
||
Printed all single excitations greater than 0.165505
|
||
|
||
Printed all double excitations greater than 0.112286
|
||
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= 0.329589
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.180748 4.918398
|
||
2 0.272268 7.408787
|
||
3 0.330275 8.987235
|
||
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= 0.330275
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.180740 4.918198
|
||
2 0.272256 7.408464
|
||
3 0.330256 8.986717
|
||
|
||
Converged root to diff. 0.000019 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -123.961453909209467
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9182 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.5124 %
|
||
|
||
Double Excitation Contribution : 13.4876 %
|
||
|
||
||T1||/||T2|| : 2.5326
|
||
|
||
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 | | 0.261410 |
|
||
| 3 1 | 1 3 | 11 | | 0.877352 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.184163 |
|
||
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.097713 |
|
||
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.100719 |
|
||
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | -0.093803 |
|
||
| 1 1 3 1 | 5 5 1 2 | 22 16 | 442 | 0.106034 |
|
||
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.111444 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9613
|
||
|
||
Printed all single excitations greater than 0.186024
|
||
|
||
Printed all double excitations greater than 0.073451
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4085 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 81.2516 %
|
||
|
||
Double Excitation Contribution : 18.7484 %
|
||
|
||
||T1||/||T2|| : 2.0818
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.875051 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.151017 |
|
||
| 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.169326 |
|
||
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.099048 |
|
||
| 1 1 3 1 | 9 5 1 3 | 26 27 | 754 | 0.246961 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9423
|
||
|
||
Printed all single excitations greater than 0.180279
|
||
|
||
Printed all double excitations greater than 0.086599
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.9867 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 68.9156 %
|
||
|
||
Double Excitation Contribution : 31.0844 %
|
||
|
||
||T1||/||T2|| : 1.4890
|
||
|
||
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 | | 0.754735 |
|
||
| 3 1 | 1 3 | 11 | | -0.285577 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.330022 |
|
||
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.199415 |
|
||
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.253390 |
|
||
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.135804 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9394
|
||
|
||
Printed all single excitations greater than 0.166031
|
||
|
||
Printed all double excitations greater than 0.111507
|
||
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= 0.272256
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.181296 4.933311
|
||
2 0.272947 7.427265
|
||
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= 0.272947
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.181287 4.933064
|
||
2 0.272936 7.426977
|
||
|
||
Converged root to diff. 0.000011 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -124.018773294648128
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9331 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.8793 %
|
||
|
||
Double Excitation Contribution : 13.1207 %
|
||
|
||
||T1||/||T2|| : 2.5732
|
||
|
||
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 | | 0.260333 |
|
||
| 3 1 | 1 3 | 11 | | 0.879729 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.182693 |
|
||
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.095494 |
|
||
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.096737 |
|
||
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | -0.091097 |
|
||
| 1 1 3 1 | 5 5 1 2 | 22 16 | 442 | 0.105334 |
|
||
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.107931 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9616
|
||
|
||
Printed all single excitations greater than 0.186418
|
||
|
||
Printed all double excitations greater than 0.072445
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4270 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 81.7787 %
|
||
|
||
Double Excitation Contribution : 18.2213 %
|
||
|
||
||T1||/||T2|| : 2.1185
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.878272 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | -0.147006 |
|
||
| 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | -0.165934 |
|
||
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.095199 |
|
||
| 1 1 3 1 | 9 5 1 3 | 26 27 | 754 | 0.244527 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9431
|
||
|
||
Printed all single excitations greater than 0.180863
|
||
|
||
Printed all double excitations greater than 0.085373
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.181287
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.182075 4.954508
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.182075
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.182066 4.954273
|
||
|
||
Converged root to diff. 0.000009 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -124.109643516778121
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9543 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.3665 %
|
||
|
||
Double Excitation Contribution : 12.6335 %
|
||
|
||
||T1||/||T2|| : 2.6297
|
||
|
||
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 | | 0.258975 |
|
||
| 3 1 | 1 3 | 11 | | 0.882862 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 4 9 3 1 | 14 9 | 238 | 0.180633 |
|
||
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.092417 |
|
||
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.091433 |
|
||
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | -0.087392 |
|
||
| 1 1 3 1 | 5 5 1 2 | 22 16 | 442 | 0.104353 |
|
||
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.103208 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9619
|
||
|
||
Printed all single excitations greater than 0.186940
|
||
|
||
Printed all double excitations greater than 0.071087
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.274203
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1162425099 3.1631195980
|
||
2 0.2520984180 6.8599469108
|
||
3 0.2636604014 7.1745644833
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -124.175467182912357
|
||
@@ 3 2 -124.039611274802851
|
||
@@ 3 3 -124.028049291403690
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.1631 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4065 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2815 % / 1.3120 %
|
||
|
||
||T1||/||T2|| : 7.8584
|
||
|
||
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 | | 0.954329 |
|
||
| 3 1 | 2 3 | 12 | | -0.204960 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.033395 |
|
||
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | 0.032545 |
|
||
| 1 1 3 1 | 5 5 1 2 | 22 16 | (-) 442 | -0.046447 |
|
||
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.042258 |
|
||
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | 0.026879 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
|
||
Printed all single excitations greater than 0.198400
|
||
|
||
|
||
Printed all double excitations greater than 0.025247
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8599 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7404 %
|
||
|
||
Double Excitation Contribution (+/-): 1.4500 % / 6.8096 %
|
||
|
||
||T1||/||T2|| : 3.3327
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.473360 |
|
||
| 3 1 | 1 2 | 6 | | -0.796059 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | 0.080802 |
|
||
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.132749 |
|
||
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.109296 |
|
||
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.093299 |
|
||
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.067293 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9524
|
||
|
||
|
||
Printed all single excitations greater than 0.191562
|
||
|
||
|
||
Printed all double excitations greater than 0.057479
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1746 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5127 %
|
||
|
||
Double Excitation Contribution (+/-): 1.1080 % / 5.3792 %
|
||
|
||
||T1||/||T2|| : 3.7967
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.848912 |
|
||
| 3 1 | 1 2 | 6 | | 0.415519 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.052727 |
|
||
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.062968 |
|
||
| 3 1 1 1 | 4 6 2 3 | 9 28 | (-) 765 | 0.072263 |
|
||
| 3 1 1 1 | 4 6 3 3 | 14 28 | (-) 770 | 0.078131 |
|
||
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.065999 |
|
||
| 1 1 3 1 | 9 5 1 3 | 26 27 | (-) 754 | -0.096201 |
|
||
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | 0.058843 |
|
||
| 4 1 1 2 | 2 6 2 1 | 4 21 | (+) 1528 | 0.065368 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9658
|
||
|
||
|
||
Printed all single excitations greater than 0.193404
|
||
|
||
|
||
Printed all double excitations greater than 0.050940
|
||
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= 0.263660
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.116269 3.163842
|
||
2 0.252312 6.865750
|
||
3 0.263801 7.178382
|
||
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= 0.263801
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.116269 3.163844
|
||
2 0.252312 6.865749
|
||
3 0.263801 7.178394
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -124.027908572656770
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.1638 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4143 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2795 % / 1.3062 %
|
||
|
||
||T1||/||T2|| : 7.8780
|
||
|
||
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 | | 0.954338 |
|
||
| 3 1 | 2 3 | 12 | | -0.204959 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.033321 |
|
||
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | 0.032384 |
|
||
| 1 1 3 1 | 5 5 1 2 | 22 16 | (-) 442 | -0.046384 |
|
||
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.042066 |
|
||
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | 0.026751 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
|
||
Printed all single excitations greater than 0.198408
|
||
|
||
|
||
Printed all double excitations greater than 0.025185
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8657 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.8554 %
|
||
|
||
Double Excitation Contribution (+/-): 1.4210 % / 6.7235 %
|
||
|
||
||T1||/||T2|| : 3.3583
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.479357 |
|
||
| 3 1 | 1 2 | 6 | | -0.793283 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | 0.080167 |
|
||
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.132047 |
|
||
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.107698 |
|
||
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.091786 |
|
||
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.066328 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9526
|
||
|
||
|
||
Printed all single excitations greater than 0.191682
|
||
|
||
|
||
Printed all double excitations greater than 0.057077
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1784 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5370 %
|
||
|
||
Double Excitation Contribution (+/-): 1.0993 % / 5.3636 %
|
||
|
||
||T1||/||T2|| : 3.8043
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.845960 |
|
||
| 3 1 | 1 2 | 6 | | 0.421651 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.053195 |
|
||
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.063860 |
|
||
| 3 1 1 1 | 4 6 2 3 | 9 28 | (-) 765 | 0.071647 |
|
||
| 3 1 1 1 | 4 6 3 3 | 14 28 | (-) 770 | 0.077540 |
|
||
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.066028 |
|
||
| 1 1 3 1 | 9 5 1 3 | 26 27 | (-) 754 | -0.095615 |
|
||
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | 0.058792 |
|
||
| 4 1 1 2 | 2 6 2 1 | 4 21 | (+) 1528 | 0.064732 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9657
|
||
|
||
|
||
Printed all single excitations greater than 0.193429
|
||
|
||
|
||
Printed all double excitations greater than 0.050845
|
||
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= 0.252312
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.116295 3.164556
|
||
2 0.252512 6.871214
|
||
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= 0.252512
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.116295 3.164560
|
||
2 0.252513 6.871215
|
||
|
||
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 -124.039197161760057
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.1646 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4224 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2774 % / 1.3002 %
|
||
|
||
||T1||/||T2|| : 7.8986
|
||
|
||
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 | | 0.954343 |
|
||
| 3 1 | 2 3 | 12 | | -0.204988 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.033247 |
|
||
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | 0.032233 |
|
||
| 1 1 3 1 | 5 5 1 2 | 22 16 | (-) 442 | -0.046318 |
|
||
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.041861 |
|
||
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | 0.026592 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
|
||
Printed all single excitations greater than 0.198416
|
||
|
||
|
||
Printed all double excitations greater than 0.025120
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8712 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.9720 %
|
||
|
||
Double Excitation Contribution (+/-): 1.3868 % / 6.6412 %
|
||
|
||
||T1||/||T2|| : 3.3847
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.485027 |
|
||
| 3 1 | 1 2 | 6 | | -0.790680 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | 0.079643 |
|
||
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.131670 |
|
||
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.105913 |
|
||
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.090011 |
|
||
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.065191 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9527
|
||
|
||
|
||
Printed all single excitations greater than 0.191804
|
||
|
||
|
||
Printed all double excitations greater than 0.056667
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.116295
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.116600 3.172848
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.116600
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.116600 3.172854
|
||
|
||
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 -124.175109464992516
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.1729 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5096 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2563 % / 1.2341 %
|
||
|
||
||T1||/||T2|| : 8.1301
|
||
|
||
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 | | 0.954389 |
|
||
| 3 1 | 2 3 | 12 | | -0.205299 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 4 9 3 1 | 14 9 | (-) 238 | -0.032508 |
|
||
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | 0.030659 |
|
||
| 1 1 3 1 | 5 5 1 2 | 22 16 | (-) 442 | -0.045584 |
|
||
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.039386 |
|
||
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | 0.024922 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
|
||
Printed all single excitations greater than 0.198504
|
||
|
||
|
||
Printed all double excitations greater than 0.024416
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.423664
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1812574706 4.9322666743
|
||
2 0.1847129387 5.0262947426
|
||
3 0.3640178284 9.9054289868
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -124.110452222164739
|
||
@@ 4 2 -124.106996754130179
|
||
@@ 4 3 -123.927691864435019
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9323 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 75.8677 %
|
||
|
||
Double Excitation Contribution : 24.1323 %
|
||
|
||
||T1||/||T2|| : 1.7731
|
||
|
||
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 | | 0.608559 |
|
||
| 3 2 | 1 1 | 7 | | 0.608559 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.165415 |
|
||
| 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.179364 |
|
||
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.162818 |
|
||
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.162818 |
|
||
| 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | 0.179364 |
|
||
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.165415 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9554
|
||
|
||
Printed all single excitations greater than 0.174204
|
||
|
||
Printed all double excitations greater than 0.098249
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0263 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 76.4984 %
|
||
|
||
Double Excitation Contribution : 23.5016 %
|
||
|
||
||T1||/||T2|| : 1.8042
|
||
|
||
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 | | -0.611095 |
|
||
| 3 2 | 1 1 | 7 | | 0.611095 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.162394 |
|
||
| 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.179471 |
|
||
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.162394 |
|
||
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.162394 |
|
||
| 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | -0.179471 |
|
||
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.162394 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9575
|
||
|
||
Printed all single excitations greater than 0.174927
|
||
|
||
Printed all double excitations greater than 0.096957
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9054 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.5843 %
|
||
|
||
Double Excitation Contribution : 97.4157 %
|
||
|
||
||T1||/||T2|| : 0.1629
|
||
|
||
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 | | 0.038565 |
|
||
| 3 2 | 1 1 | 7 | | 0.038565 |
|
||
| 4 1 | 1 3 | 5 | | -0.150901 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.918514 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9324
|
||
|
||
Printed all single excitations greater than 0.032151
|
||
|
||
Printed all double excitations greater than 0.197399
|
||
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= 0.364018
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.183635 4.996951
|
||
2 0.186943 5.086982
|
||
3 0.366421 9.970823
|
||
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= 0.366421
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.183547 4.994559
|
||
2 0.186861 5.084750
|
||
3 0.366327 9.968268
|
||
|
||
Converged root to diff. 0.000094 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -123.925382581623751
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9946 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 76.9764 %
|
||
|
||
Double Excitation Contribution : 23.0236 %
|
||
|
||
||T1||/||T2|| : 1.8285
|
||
|
||
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 | | 0.613125 |
|
||
| 3 2 | 1 1 | 7 | | 0.613125 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.159806 |
|
||
| 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.175872 |
|
||
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.156838 |
|
||
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.156838 |
|
||
| 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | 0.175872 |
|
||
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.159806 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9560
|
||
|
||
Printed all single excitations greater than 0.175472
|
||
|
||
Printed all double excitations greater than 0.095966
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0847 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 77.6424 %
|
||
|
||
Double Excitation Contribution : 22.3576 %
|
||
|
||
||T1||/||T2|| : 1.8635
|
||
|
||
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 | | -0.615784 |
|
||
| 3 2 | 1 1 | 7 | | 0.615784 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.156123 |
|
||
| 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.176139 |
|
||
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.156123 |
|
||
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.156123 |
|
||
| 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | -0.176139 |
|
||
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.156123 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9581
|
||
|
||
Printed all single excitations greater than 0.176230
|
||
|
||
Printed all double excitations greater than 0.094568
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9683 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.6272 %
|
||
|
||
Double Excitation Contribution : 97.3728 %
|
||
|
||
||T1||/||T2|| : 0.1643
|
||
|
||
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 | | 0.039258 |
|
||
| 3 2 | 1 1 | 7 | | 0.039258 |
|
||
| 4 1 | 1 3 | 5 | | -0.152000 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.917881 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9320
|
||
|
||
Printed all single excitations greater than 0.032417
|
||
|
||
Printed all double excitations greater than 0.197355
|
||
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= 0.186861
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.189277 5.150477
|
||
2 0.192237 5.231048
|
||
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= 0.192237
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.189135 5.146624
|
||
2 0.192102 5.227366
|
||
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= 0.192102
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.189139 5.146743
|
||
2 0.192106 5.227481
|
||
|
||
Converged root to diff. -0.000004 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -124.099603285900741
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1467 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 79.5944 %
|
||
|
||
Double Excitation Contribution : 20.4056 %
|
||
|
||
||T1||/||T2|| : 1.9750
|
||
|
||
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 | | 0.623798 |
|
||
| 3 2 | 1 1 | 7 | | 0.623798 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.146039 |
|
||
| 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.166912 |
|
||
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.142236 |
|
||
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.142236 |
|
||
| 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | 0.166912 |
|
||
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.146039 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9576
|
||
|
||
Printed all single excitations greater than 0.178431
|
||
|
||
Printed all double excitations greater than 0.090345
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.2275 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 80.3221 %
|
||
|
||
Double Excitation Contribution : 19.6779 %
|
||
|
||
||T1||/||T2|| : 2.0204
|
||
|
||
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 | | -0.626652 |
|
||
| 3 2 | 1 1 | 7 | | 0.626652 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.140884 |
|
||
| 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.167532 |
|
||
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.140884 |
|
||
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.140884 |
|
||
| 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | -0.167532 |
|
||
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.140884 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9596
|
||
|
||
Printed all single excitations greater than 0.179245
|
||
|
||
Printed all double excitations greater than 0.088720
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.189139
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.189213 5.148755
|
||
|
||
Converged root to diff. -0.000074 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -124.102496432768518
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1488 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 79.6316 %
|
||
|
||
Double Excitation Contribution : 20.3684 %
|
||
|
||
||T1||/||T2|| : 1.9773
|
||
|
||
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 | | 0.623945 |
|
||
| 3 2 | 1 1 | 7 | | 0.623945 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.145826 |
|
||
| 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | 0.166808 |
|
||
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.142012 |
|
||
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.142012 |
|
||
| 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | 0.166808 |
|
||
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.145826 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9577
|
||
|
||
Printed all single excitations greater than 0.178473
|
||
|
||
Printed all double excitations greater than 0.090263
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.383409
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1843352976 5.0160186053
|
||
2 0.1848608161 5.0303186932
|
||
3 0.3022676294 8.2251205989
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -124.107374395240356
|
||
@@ 4 2 -124.106848876662212
|
||
@@ 4 3 -123.989442063358254
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0160 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9731 %
|
||
|
||
Double Excitation Contribution (+/-): 2.4872 % / 6.5397 %
|
||
|
||
||T1||/||T2|| : 3.1746
|
||
|
||
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 | | 0.666489 |
|
||
| 3 2 | 1 1 | 7 | | 0.666489 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.084896 |
|
||
| 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.092047 |
|
||
| 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | -0.097071 |
|
||
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.081354 |
|
||
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.081354 |
|
||
| 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | 0.092047 |
|
||
| 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | -0.097071 |
|
||
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.084896 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
|
||
Printed all single excitations greater than 0.190760
|
||
|
||
|
||
Printed all double excitations greater than 0.060090
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0303 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.5709 %
|
||
|
||
Double Excitation Contribution (+/-): 2.5470 % / 6.8821 %
|
||
|
||
||T1||/||T2|| : 3.0993
|
||
|
||
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 | | -0.665032 |
|
||
| 3 2 | 1 1 | 7 | | 0.665032 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.087386 |
|
||
| 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.092803 |
|
||
| 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | -0.097613 |
|
||
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.082391 |
|
||
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | -0.082391 |
|
||
| 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | -0.092803 |
|
||
| 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | 0.097613 |
|
||
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.087386 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9745
|
||
|
||
|
||
Printed all single excitations greater than 0.190337
|
||
|
||
|
||
Printed all double excitations greater than 0.061414
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2251 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.9046 %
|
||
|
||
Double Excitation Contribution (+/-): 14.9931 % / 83.1023 %
|
||
|
||
||T1||/||T2|| : 0.1393
|
||
|
||
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 | | -0.096602 |
|
||
| 3 2 | 1 1 | 7 | | 0.096602 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 6 6 | (-) 146 | -0.239685 |
|
||
| 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | -0.369451 |
|
||
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.836160 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9549
|
||
|
||
|
||
Printed all single excitations greater than 0.027601
|
||
|
||
|
||
Printed all double excitations greater than 0.198086
|
||
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= 0.302268
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.186785 5.082666
|
||
2 0.187563 5.103852
|
||
3 0.306270 8.334034
|
||
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= 0.306270
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.186679 5.079784
|
||
2 0.187443 5.100576
|
||
3 0.306082 8.328913
|
||
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= 0.306082
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.186677 5.079741
|
||
2 0.187441 5.100538
|
||
3 0.306091 8.329156
|
||
|
||
Converged root to diff. -0.000009 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -123.985618846144533
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0797 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6001 %
|
||
|
||
Double Excitation Contribution (+/-): 2.3431 % / 6.0568 %
|
||
|
||
||T1||/||T2|| : 3.3023
|
||
|
||
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 | | 0.668949 |
|
||
| 3 2 | 1 1 | 7 | | 0.668949 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.080087 |
|
||
| 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.089141 |
|
||
| 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | -0.094416 |
|
||
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.076145 |
|
||
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.076145 |
|
||
| 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | 0.089141 |
|
||
| 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | -0.094416 |
|
||
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.080087 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9763
|
||
|
||
|
||
Printed all single excitations greater than 0.191416
|
||
|
||
|
||
Printed all double excitations greater than 0.057965
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1005 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.2046 %
|
||
|
||
Double Excitation Contribution (+/-): 2.3948 % / 6.4006 %
|
||
|
||
||T1||/||T2|| : 3.2202
|
||
|
||
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 | | -0.667532 |
|
||
| 3 2 | 1 1 | 7 | | 0.667532 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.083002 |
|
||
| 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.089787 |
|
||
| 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | -0.094864 |
|
||
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.077372 |
|
||
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | -0.077372 |
|
||
| 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | -0.089787 |
|
||
| 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | 0.094864 |
|
||
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.083002 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9752
|
||
|
||
|
||
Printed all single excitations greater than 0.191002
|
||
|
||
|
||
Printed all double excitations greater than 0.059314
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3292 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.9670 %
|
||
|
||
Double Excitation Contribution (+/-): 14.7394 % / 83.2936 %
|
||
|
||
||T1||/||T2|| : 0.1416
|
||
|
||
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 | | -0.098208 |
|
||
| 3 2 | 1 1 | 7 | | 0.098208 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 6 6 | (-) 146 | -0.234944 |
|
||
| 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | -0.366274 |
|
||
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.837755 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9542
|
||
|
||
|
||
Printed all single excitations greater than 0.028050
|
||
|
||
|
||
Printed all double excitations greater than 0.198023
|
||
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= 0.187441
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.189668 5.161118
|
||
2 0.190753 5.190657
|
||
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= 0.190753
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.189598 5.159217
|
||
2 0.190668 5.188349
|
||
|
||
Converged root to diff. 0.000085 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -124.101041377129391
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1592 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.3379 %
|
||
|
||
Double Excitation Contribution (+/-): 2.1688 % / 5.4933 %
|
||
|
||
||T1||/||T2|| : 3.4715
|
||
|
||
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 | | 0.671843 |
|
||
| 3 2 | 1 1 | 7 | | 0.671843 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.074225 |
|
||
| 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.085512 |
|
||
| 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | -0.091025 |
|
||
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.069842 |
|
||
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.069842 |
|
||
| 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | 0.085512 |
|
||
| 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | -0.091025 |
|
||
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.074225 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
|
||
Printed all single excitations greater than 0.192185
|
||
|
||
|
||
Printed all double excitations greater than 0.055361
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1883 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.9553 %
|
||
|
||
Double Excitation Contribution (+/-): 2.2107 % / 5.8340 %
|
||
|
||
||T1||/||T2|| : 3.3809
|
||
|
||
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 | | -0.670490 |
|
||
| 3 2 | 1 1 | 7 | | 0.670490 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.077608 |
|
||
| 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.086008 |
|
||
| 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | -0.091352 |
|
||
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.071267 |
|
||
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | -0.071267 |
|
||
| 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | -0.086008 |
|
||
| 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | 0.091352 |
|
||
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.077608 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
|
||
Printed all single excitations greater than 0.191787
|
||
|
||
|
||
Printed all double excitations greater than 0.056726
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.189598
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.189628 5.160028
|
||
|
||
Converged root to diff. -0.000030 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -124.102082153663261
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1600 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.3438 %
|
||
|
||
Double Excitation Contribution (+/-): 2.1674 % / 5.4888 %
|
||
|
||
||T1||/||T2|| : 3.4729
|
||
|
||
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 | | 0.671865 |
|
||
| 3 2 | 1 1 | 7 | | 0.671865 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.074174 |
|
||
| 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.085486 |
|
||
| 3 1 2 1 | 3 7 1 2 | 9 18 | (-) 1065 | -0.090997 |
|
||
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.069796 |
|
||
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.069796 |
|
||
| 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | 0.085486 |
|
||
| 2 1 3 1 | 5 9 1 3 | 16 31 | (-) 1280 | -0.090997 |
|
||
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.074174 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
|
||
Printed all single excitations greater than 0.192191
|
||
|
||
|
||
Printed all double excitations greater than 0.055340
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -123.9969905139
|
||
Total MP2 energy: -124.2594432315
|
||
Total CC2 energy: -124.2756455486
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1698692 | 4.62238 | 37281.975 | 85.52 |
|
||
| ^1A1 | 2 | 0.1734908 | 4.72092 | 38076.824 | 89.27 |
|
||
| ^1A1 | 3 | 0.3367479 | 9.16338 | 73907.615 | 92.55 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1694832 | 4.61187 | 37197.254 | 95.76 |
|
||
| ^3A1 | 2 | 0.1736797 | 4.72607 | 38118.293 | 95.44 |
|
||
| ^3A1 | 3 | 0.2198628 | 5.98277 | 48254.305 | 98.94 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1789794 | 4.87028 | 39281.441 | 91.80 |
|
||
| ^1B1 | 2 | 0.2811316 | 7.64998 | 61701.258 | 90.33 |
|
||
| ^1B1 | 3 | 0.3554969 | 9.67356 | 78022.545 | 93.07 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1052927 | 2.86516 | 23109.082 | 99.11 |
|
||
| ^3B1 | 2 | 0.2599977 | 7.07490 | 57062.909 | 97.14 |
|
||
| ^3B1 | 3 | 0.2711459 | 7.37826 | 59509.647 | 96.79 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1789794 | 4.87028 | 39281.441 | 91.80 |
|
||
| ^1B2 | 2 | 0.2811316 | 7.64998 | 61701.258 | 90.33 |
|
||
| ^1B2 | 3 | 0.3554969 | 9.67356 | 78022.545 | 93.07 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1052927 | 2.86516 | 23109.082 | 99.11 |
|
||
| ^3B2 | 2 | 0.2599977 | 7.07490 | 57062.909 | 97.14 |
|
||
| ^3B2 | 3 | 0.2711459 | 7.37826 | 59509.647 | 96.79 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.1734917 | 4.72095 | 38077.020 | 86.11 |
|
||
| ^1A2 | 2 | 0.1759792 | 4.78864 | 38622.959 | 87.07 |
|
||
| ^1A2 | 3 | 0.5850830 | 15.92092 | 128410.880 | 86.06 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.1736802 | 4.72608 | 38118.394 | 95.44 |
|
||
| ^3A2 | 2 | 0.1752178 | 4.76792 | 38455.862 | 95.11 |
|
||
| ^3A2 | 3 | 0.5863858 | 15.95637 | 128696.807 | 94.50 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -124.1057763705
|
||
2 ^1A1 -124.1021547715
|
||
3 ^1A1 -123.9388976738
|
||
1 ^3A1 -124.1061623886
|
||
2 ^3A1 -124.1019658266
|
||
3 ^3A1 -124.0557827554
|
||
1 ^1B1 -124.0966661316
|
||
2 ^1B1 -123.9945139278
|
||
3 ^1B1 -123.9201486721
|
||
1 ^3B1 -124.1703528228
|
||
2 ^3B1 -124.0156478002
|
||
3 ^3B1 -124.0044996414
|
||
1 ^1B2 -124.0966661316
|
||
2 ^1B2 -123.9945139278
|
||
3 ^1B2 -123.9201486721
|
||
1 ^3B2 -124.1703528228
|
||
2 ^3B2 -124.0156478002
|
||
3 ^3B2 -124.0044996414
|
||
1 ^1A2 -124.1021538777
|
||
2 ^1A2 -124.0996663958
|
||
3 ^1A2 -123.6905625235
|
||
1 ^3A2 -124.1019653638
|
||
2 ^3A2 -124.1004277468
|
||
3 ^3A2 -123.6892597461
|
||
|
||
|
||
Total SCF energy: -123.9969905139
|
||
Total RSTAR energy: -124.2756455486
|
||
Total CCSD energy: -124.2774307503
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.2143665 | 5.83321 | 47047.997 | 92.24 |
|
||
| ^1A1 | 2 | 0.2311538 | 6.29001 | 50732.389 | 92.09 |
|
||
| ^1A1 | 3 | 0.3587926 | 9.76324 | 78745.873 | 91.50 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.2024463 | 5.50884 | 44431.831 | 97.33 |
|
||
| ^3A1 | 2 | 0.2105576 | 5.72956 | 46212.042 | 97.08 |
|
||
| ^3A1 | 3 | 0.2185493 | 5.94703 | 47966.018 | 98.69 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1857683 | 5.05501 | 40771.425 | 92.06 |
|
||
| ^1B1 | 2 | 0.2800402 | 7.62028 | 61461.719 | 90.66 |
|
||
| ^1B1 | 3 | 0.3532843 | 9.61335 | 77536.930 | 85.20 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1144176 | 3.11346 | 25111.756 | 99.09 |
|
||
| ^3B1 | 2 | 0.2605847 | 7.09087 | 57191.723 | 97.54 |
|
||
| ^3B1 | 3 | 0.2742034 | 7.46145 | 60180.695 | 96.61 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1857683 | 5.05501 | 40771.425 | 92.06 |
|
||
| ^1B2 | 2 | 0.2800402 | 7.62028 | 61461.719 | 90.66 |
|
||
| ^1B2 | 3 | 0.3532843 | 9.61335 | 77536.930 | 85.20 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1144176 | 3.11346 | 25111.756 | 99.09 |
|
||
| ^3B2 | 2 | 0.2605847 | 7.09087 | 57191.723 | 97.54 |
|
||
| ^3B2 | 3 | 0.2742034 | 7.46145 | 60180.695 | 96.61 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.2143601 | 5.83303 | 47046.593 | 91.33 |
|
||
| ^1A2 | 2 | 0.2159216 | 5.87553 | 47389.318 | 92.05 |
|
||
| ^1A2 | 3 | 0.4236641 | 11.52849 | 92983.512 | 4.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.2105531 | 5.72944 | 46211.073 | 97.08 |
|
||
| ^3A2 | 2 | 0.2139045 | 5.82064 | 46946.613 | 96.85 |
|
||
| ^3A2 | 3 | 0.3834090 | 10.43309 | 84148.538 | 2.64 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -124.0630643000
|
||
2 ^1A1 -124.0462769768
|
||
3 ^1A1 -123.9186381515
|
||
1 ^3A1 -124.0749844288
|
||
2 ^3A1 -124.0668731942
|
||
3 ^3A1 -124.0588814909
|
||
1 ^1B1 -124.0916624695
|
||
2 ^1B1 -123.9973905514
|
||
3 ^1B1 -123.9241464976
|
||
1 ^3B1 -124.1630131707
|
||
2 ^3B1 -124.0168460852
|
||
3 ^3B1 -124.0032273261
|
||
1 ^1B2 -124.0916624695
|
||
2 ^1B2 -123.9973905514
|
||
3 ^1B2 -123.9241464976
|
||
1 ^3B2 -124.1630131707
|
||
2 ^3B2 -124.0168460852
|
||
3 ^3B2 -124.0032273261
|
||
1 ^1A2 -124.0630706978
|
||
2 ^1A2 -124.0615091298
|
||
3 ^1A2 -123.8537666934
|
||
1 ^3A2 -124.0668776058
|
||
2 ^3A2 -124.0635262418
|
||
3 ^3A2 -123.8940217975
|
||
|
||
|
||
Total SCF energy: -123.9969905139
|
||
Total RSTAR energy: -124.2774307503
|
||
Total CC3 energy: -124.2917096928
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1889728 | 5.14221 | 41474.731 | 76.66 |
|
||
| ^1A1 | 2 | 0.1892151 | 5.14881 | 41527.925 | 83.17 |
|
||
| ^1A1 | 3 | 0.3446881 | 9.37944 | 75650.303 | 84.01 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1854307 | 5.04583 | 40697.333 | 92.71 |
|
||
| ^3A1 | 2 | 0.1896432 | 5.16045 | 41621.870 | 92.35 |
|
||
| ^3A1 | 3 | 0.2188369 | 5.95486 | 48029.150 | 98.01 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1820662 | 4.95427 | 39958.906 | 87.37 |
|
||
| ^1B1 | 2 | 0.2729364 | 7.42698 | 59902.615 | 81.78 |
|
||
| ^1B1 | 3 | 0.3302558 | 8.98672 | 72482.766 | 68.92 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1166002 | 3.17285 | 25590.792 | 98.51 |
|
||
| ^3B1 | 2 | 0.2525125 | 6.87122 | 55420.094 | 91.97 |
|
||
| ^3B1 | 3 | 0.2638011 | 7.17839 | 57897.653 | 93.54 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1820662 | 4.95427 | 39958.906 | 87.37 |
|
||
| ^1B2 | 2 | 0.2729364 | 7.42698 | 59902.615 | 81.78 |
|
||
| ^1B2 | 3 | 0.3302558 | 8.98672 | 72482.766 | 68.92 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1166002 | 3.17285 | 25590.792 | 98.51 |
|
||
| ^3B2 | 2 | 0.2525125 | 6.87122 | 55420.094 | 91.97 |
|
||
| ^3B2 | 3 | 0.2638011 | 7.17839 | 57897.653 | 93.54 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.1892133 | 5.14875 | 41527.510 | 79.63 |
|
||
| ^1A2 | 2 | 0.1921064 | 5.22748 | 42162.482 | 80.32 |
|
||
| ^1A2 | 3 | 0.3663271 | 9.96827 | 80399.507 | 2.63 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.1896275 | 5.16003 | 41618.434 | 92.34 |
|
||
| ^3A2 | 2 | 0.1906683 | 5.18835 | 41846.858 | 91.96 |
|
||
| ^3A2 | 3 | 0.3060908 | 8.32916 | 67179.175 | 1.97 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -124.1027369127
|
||
2 ^1A1 -124.1024945440
|
||
3 ^1A1 -123.9470215459
|
||
1 ^3A1 -124.1062789969
|
||
2 ^3A1 -124.1020664983
|
||
3 ^3A1 -124.0728727800
|
||
1 ^1B1 -124.1096435168
|
||
2 ^1B1 -124.0187732946
|
||
3 ^1B1 -123.9614539092
|
||
1 ^3B1 -124.1751094650
|
||
2 ^3B1 -124.0391971618
|
||
3 ^3B1 -124.0279085727
|
||
1 ^1B2 -124.1096435168
|
||
2 ^1B2 -124.0187732946
|
||
3 ^1B2 -123.9614539092
|
||
1 ^3B2 -124.1751094650
|
||
2 ^3B2 -124.0391971618
|
||
3 ^3B2 -124.0279085727
|
||
1 ^1A2 -124.1024964328
|
||
2 ^1A2 -124.0996032859
|
||
3 ^1A2 -123.9253825816
|
||
1 ^3A2 -124.1020821537
|
||
2 ^3A2 -124.1010413771
|
||
3 ^3A2 -123.9856188461
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 1082.921 166.167
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 15:42:36 2019
|
||
Host name : nazare076.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 18 minutes 3 seconds
|
||
Total wall time used in DALTON: 2 minutes 46 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 15:42:36 2019
|
||
Host name : nazare076.cluster
|