8181 lines
327 KiB
Plaintext
8181 lines
327 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.
|
||
|
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The code (in whole or part) is provided under a licence and
|
||
is not to be reproduced for further distribution without
|
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the written permission of the authors or their representatives.
|
||
|
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See the home page "http://daltonprogram.org" for further information.
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|
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If results obtained with this code are published,
|
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the appropriate citations would be both of:
|
||
|
||
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,
|
||
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
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Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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Ove Christiansen, Aarhus University, Denmark (CC module)
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Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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Kasper Hald, Aarhus University, Denmark (CC module)
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Asger Halkier, Aarhus University, Denmark (CC module)
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Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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||
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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||
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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||
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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||
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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||
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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||
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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||
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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||
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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||
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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||
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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||
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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||
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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||
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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||
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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||
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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||
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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||
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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||
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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||
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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||
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Anders Osted, Copenhagen University, Denmark (QM/MM)
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||
Martin J. Packer, University of Sheffield, UK (SOPPA)
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Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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||
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
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||
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
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||
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
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||
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
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||
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
|
||
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
|
||
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
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||
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
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||
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
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||
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
|
||
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
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||
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
|
||
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
|
||
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
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||
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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||
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
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||
David P. Tew, University of Bristol, England (CCSD(R12))
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||
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
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||
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
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||
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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||
--------------------------------------------------------------------------------
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Date and time (Linux) : Wed Oct 9 14:39:40 2019
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Host name : nazare065.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/CO/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
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||
| 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
|
||
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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Content of the .mol file
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||
----------------------------
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BASIS
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||
cc-pVDZ
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CO/Scan
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Dalton Run w/o symmetry
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||
AtomTypes=2 Charge=0 Cartesian
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||
Charge=6.0 Atoms=1
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||
C 0.0000000 0.0000000000 0.000
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||
Charge=8.0 Atoms=1
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O 0.00000000 0.0000000000 1.900
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||
|
||
|
||
*******************************************************************
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*********** Output from DALTON general input processing ***********
|
||
*******************************************************************
|
||
|
||
--------------------------------------------------------------------------------
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Overall default print level: 0
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||
Print level for DALTON.STAT: 1
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||
|
||
HERMIT 1- and 2-electron integral sections will be executed
|
||
"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
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||
--------------------------------------------------------------------------------
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|
||
|
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****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: CO/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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Atomic type no. 1
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--------------------
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Nuclear charge: 6.00000
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Number of symmetry independent centers: 1
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 6 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
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Atomic type no. 2
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--------------------
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Nuclear charge: 8.00000
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Number of symmetry independent centers: 1
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 8 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
|
||
|
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|
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SYMADD: Requested addition of symmetry
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||
--------------------------------------
|
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|
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Symmetry test threshold: 5.00E-06
|
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|
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@ The molecule is centered at center of mass and rotated
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@ so principal axes of inertia are along coordinate axes.
|
||
|
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Symmetry class found: C(oo,v)
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|
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Symmetry Independent Centres
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----------------------------
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8 : 0.00000000 0.00000000 0.81443362 Isotope 1
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6 : 0.00000000 0.00000000 -1.08556638 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
|
||
|
||
@ * 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
|
||
|
||
* 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
|
||
|
||
* Character table
|
||
|
||
| E C2z Oxz Oyz
|
||
-----+--------------------
|
||
A1 | 1 1 1 1
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||
B1 | 1 -1 1 -1
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||
B2 | 1 -1 -1 1
|
||
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
|
||
---------------
|
||
|
||
C 12.000000
|
||
O 15.994915
|
||
|
||
Total mass: 27.994915 amu
|
||
Natural abundance: 98.663 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 2
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVDZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
C 1 6.0000 27 15 [9s4p1d|3s2p1d]
|
||
O 1 8.0000 27 15 [9s4p1d|3s2p1d]
|
||
----------------------------------------------------------------------
|
||
total: 2 14.0000 54 30
|
||
----------------------------------------------------------------------
|
||
Cartesian basis used.
|
||
(Note that d, f, ... atomic GTOs are not all normalized.)
|
||
|
||
Threshold for neglecting AO integrals: 1.00D-12
|
||
|
||
|
||
Cartesian Coordinates (a.u.)
|
||
----------------------------
|
||
|
||
Total number of coordinates: 6
|
||
C : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.0855663788
|
||
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.8144336212
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 2 2 2 0
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 C z 3
|
||
2 O z 6
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
3 C x 1
|
||
4 O x 4
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
5 C y 2
|
||
6 O y 5
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
C O
|
||
------ ------
|
||
C : 0.000000
|
||
O : 1.005437 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr)
|
||
between atoms 2 and 1, "O " and "C ".
|
||
|
||
Min YX interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: O C 1.005437
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 6.930962 0.000000 1.000000 0.000000
|
||
IC 6.930962 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 72916.15 MHz ( 2.432221 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 25.263157894737 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 16 6 6 2
|
||
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 C s 1
|
||
2 C s 2
|
||
3 C s 3
|
||
4 C pz 6
|
||
5 C pz 9
|
||
6 C dxx 10
|
||
7 C dyy 13
|
||
8 C dzz 15
|
||
9 O s 16
|
||
10 O s 17
|
||
11 O s 18
|
||
12 O pz 21
|
||
13 O pz 24
|
||
14 O dxx 25
|
||
15 O dyy 28
|
||
16 O dzz 30
|
||
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
17 C px 4
|
||
18 C px 7
|
||
19 C dxz 12
|
||
20 O px 19
|
||
21 O px 22
|
||
22 O dxz 27
|
||
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
23 C py 5
|
||
24 C py 8
|
||
25 C dyz 14
|
||
26 O py 20
|
||
27 O py 23
|
||
28 O dyz 29
|
||
|
||
|
||
Symmetry A2 ( 4)
|
||
|
||
29 C dxy 11
|
||
30 O dxy 26
|
||
|
||
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
|
||
|
||
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
|
||
|
||
|
||
.---------------------------------------.
|
||
| Starting in Integral Section (HERMIT) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
***************************************************************************************
|
||
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
||
***************************************************************************************
|
||
|
||
|
||
|
||
*************************************************************************
|
||
****************** Output from HERMIT input processing ******************
|
||
*************************************************************************
|
||
|
||
|
||
Default print level: 1
|
||
|
||
* Nuclear model: Point charge
|
||
|
||
Calculation of one- and two-electron Hamiltonian integrals.
|
||
|
||
The following one-electron property integrals are calculated as requested:
|
||
- overlap integrals
|
||
- dipole length integrals
|
||
- Geometrical derivatives of overlap integrals
|
||
- Geometrical derivatives of one-electron Hamiltonian integrals
|
||
|
||
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
|
||
|
||
************************************************************************
|
||
************************** Output from HERINT **************************
|
||
************************************************************************
|
||
|
||
|
||
|
||
Nuclear contribution to dipole moments
|
||
--------------------------------------
|
||
|
||
au Debye C m (/(10**-30)
|
||
|
||
z 0.00207070 0.00526319 0.01755610
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 28697 ( 26.5% )
|
||
HERMIT - Megabytes written: 0.330
|
||
|
||
Total CPU time used in HERMIT: 0.09 seconds
|
||
Total wall time used in HERMIT: 0.05 seconds
|
||
|
||
|
||
.----------------------------------.
|
||
| End of Integral Section (HERMIT) |
|
||
`----------------------------------'
|
||
|
||
|
||
|
||
.--------------------------------------------.
|
||
| Starting in Wave Function Section (SIRIUS) |
|
||
`--------------------------------------------'
|
||
|
||
NCCEXCI for singlet: 3 3 3 3
|
||
NCCEXCI for triplet: 3 3 3 3
|
||
|
||
*** Output from Huckel module :
|
||
|
||
Using EWMO model: T
|
||
Using EHT model: F
|
||
Number of Huckel orbitals each symmetry: 6 2 2 0
|
||
|
||
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
|
||
which normally is better than Extended Huckel Theory.
|
||
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 1
|
||
-20.688874 -11.358512 -1.630637 -0.790807 -0.431393
|
||
-0.104678
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 2
|
||
-0.743665 -0.279435
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 3
|
||
-0.743665 -0.279435
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 14:39:40 2019
|
||
Host name : nazare065.cluster
|
||
|
||
Title lines from ".mol" input file:
|
||
CO/Scan
|
||
Dalton Run w/o symmetry
|
||
|
||
Print level on unit LUPRI = 2 is 0
|
||
Print level on unit LUW4 = 2 is 5
|
||
|
||
@ (Integral direct) CC calculation.
|
||
|
||
@ This is a combination run starting with
|
||
@ a restricted, closed shell Hartree-Fock calculation
|
||
|
||
|
||
Initial molecular orbitals are obtained according to
|
||
".MOSTART EWMO " input option
|
||
|
||
Wave function specification
|
||
============================
|
||
|
||
For the specification of the Coupled Cluster: see later.
|
||
|
||
@ Wave function type --- CC ---
|
||
@ Number of closed shell electrons 14
|
||
@ Number of electrons in active shells 0
|
||
@ Total charge of the molecule 0
|
||
|
||
@ Spin multiplicity and 2 M_S 1 0
|
||
@ Total number of symmetries 4 (point group: C2v)
|
||
@ Reference state symmetry 1 (irrep name : A1 )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4
|
||
@ | A1 B1 B2 A2
|
||
--- | --- --- --- ---
|
||
@ Total number of orbitals 30 | 16 6 6 2
|
||
@ Number of basis functions 30 | 16 6 6 2
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 7 | 5 1 1 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
|
||
-Implicit frozen core calculation
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 14 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
@ 1 -112.344327820 2.57D+00 -1.12D+02 5 1 1 0
|
||
Virial theorem: -V/T = 2.004379
|
||
@ MULPOP C 0.08; O -0.08;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -112.695425431 5.62D-01 -3.51D-01 5 1 1 0
|
||
Virial theorem: -V/T = 1.988158
|
||
@ MULPOP C -0.01; O 0.01;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -112.710614950 1.45D-01 -1.52D-02 5 1 1 0
|
||
Virial theorem: -V/T = 1.994946
|
||
@ MULPOP C -0.06; O 0.06;
|
||
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -112.711935778 7.43D-02 -1.32D-03 5 1 1 0
|
||
Virial theorem: -V/T = 1.993557
|
||
@ MULPOP C -0.02; O 0.02;
|
||
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -112.712186466 9.03D-03 -2.51D-04 5 1 1 0
|
||
Virial theorem: -V/T = 1.994169
|
||
@ MULPOP C -0.04; O 0.04;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -112.712192676 1.08D-03 -6.21D-06 5 1 1 0
|
||
Virial theorem: -V/T = 1.994115
|
||
@ MULPOP C -0.04; O 0.04;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -112.712192756 9.17D-05 -7.99D-08 5 1 1 0
|
||
Virial theorem: -V/T = 1.994122
|
||
@ MULPOP C -0.04; O 0.04;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -112.712192756 9.39D-06 -6.21D-10 5 1 1 0
|
||
Virial theorem: -V/T = 1.994122
|
||
@ MULPOP C -0.04; O 0.04;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -112.712192756 1.48D-06 -7.96D-12 5 1 1 0
|
||
Virial theorem: -V/T = 1.994122
|
||
@ MULPOP C -0.04; O 0.04;
|
||
-----------------------------------------------------------------------------
|
||
@ 10 -112.712192756 4.56D-07 -2.56D-13 5 1 1 0
|
||
|
||
@ *** DIIS converged in 10 iterations !
|
||
@ Converged SCF energy, gradient: -112.712192756454 4.56D-07
|
||
- total time used in SIRFCK : 0.00 seconds
|
||
|
||
|
||
*** SCF orbital energy analysis ***
|
||
|
||
Only the 20 lowest virtual orbital energies printed in each symmetry.
|
||
|
||
Number of electrons : 14
|
||
Orbital occupations : 5 1 1 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 A1 -20.66559075 -11.31783782 -1.61055221 -0.81353108 -0.53095296
|
||
0.38627169 0.66356512 1.00565523 1.26660984 1.34579001
|
||
1.85973852 2.57747870 2.76493690 2.96418283 4.04750417
|
||
6.15678715
|
||
|
||
2 B1 -0.69323455 0.20786320 0.67745295 1.20265260 1.67632930
|
||
3.55538662
|
||
|
||
3 B2 -0.69323455 0.20786320 0.67745295 1.20265260 1.67632930
|
||
3.55538662
|
||
|
||
4 A2 1.34579001 2.96418283
|
||
|
||
E(LUMO) : 0.20786320 au (symmetry 2)
|
||
- E(HOMO) : -0.53095296 au (symmetry 1)
|
||
------------------------------------------
|
||
gap : 0.73881616 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: -112.712192756454
|
||
@ Nuclear repulsion: 25.263157894737
|
||
@ Electronic energy: -137.975350651191
|
||
|
||
@ Final gradient norm: 0.000000455896
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 14:39:40 2019
|
||
Host name : nazare065.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 9Oct19 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (A1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 C :s -0.0002 1.0010 -0.0297 0.0028 -0.0078 0.0443 0.4538
|
||
2 C :s -0.0009 0.0093 0.4657 -0.4814 0.6078 0.1406 2.0046
|
||
3 C :s 0.0016 0.0002 -0.1929 0.2108 0.2623 -1.9739 -3.0502
|
||
4 C :pz -0.0011 0.0065 0.3626 -0.2327 -0.6635 -0.1144 -0.8311
|
||
5 C :pz 0.0010 -0.0021 -0.1553 0.1438 0.1412 -1.7282 0.8303
|
||
6 C :dxx 0.0001 -0.0017 -0.0116 0.0043 0.0078 0.0330 0.1604
|
||
7 C :dyy 0.0001 -0.0017 -0.0116 0.0043 0.0078 0.0330 0.1604
|
||
8 C :dzz -0.0004 0.0000 0.0277 -0.0097 -0.0200 -0.0122 0.1724
|
||
9 O :s 1.0009 -0.0010 -0.0155 0.0031 0.0014 -0.0727 -0.0353
|
||
10 O :s 0.0063 0.0021 0.8060 0.4661 -0.1147 0.1507 -0.0587
|
||
11 O :s -0.0031 -0.0061 -0.1950 0.1555 0.0262 2.0718 0.3507
|
||
12 O :pz -0.0031 -0.0021 -0.2890 0.7932 0.2791 -0.0115 0.2035
|
||
13 O :pz 0.0020 0.0032 0.1223 -0.1015 -0.0353 -0.4580 -0.3298
|
||
14 O :dxx -0.0009 -0.0001 -0.0046 0.0061 0.0046 -0.0317 -0.0079
|
||
15 O :dyy -0.0009 -0.0001 -0.0046 0.0061 0.0046 -0.0317 -0.0079
|
||
16 O :dzz -0.0002 0.0006 0.0204 -0.0186 -0.0114 0.0019 0.0034
|
||
|
||
Orbital 8 9 10 11 12 13 14
|
||
1 C :s 0.5864 0.2789 -0.0000 -0.3401 0.0459 -0.0723 0.0000
|
||
2 C :s 2.1973 1.3317 -0.0000 -1.3944 -1.3332 1.1557 0.0000
|
||
3 C :s -0.9539 -1.4847 -0.0000 -1.4355 0.2439 0.1914 -0.0000
|
||
4 C :pz 0.6434 1.0352 0.0000 -0.7434 -0.5045 -1.3892 0.0000
|
||
5 C :pz -0.1292 -1.1265 -0.0000 -1.0681 0.3420 0.2226 0.0000
|
||
6 C :dxx -0.0050 0.2501 0.4867 0.1424 0.7027 -0.4359 0.1535
|
||
7 C :dyy -0.0050 0.2501 -0.4867 0.1424 0.7027 -0.4359 -0.1535
|
||
8 C :dzz 0.1817 -0.3720 0.0000 -0.1659 -0.0565 -1.2721 -0.0000
|
||
9 O :s -0.0308 -0.0002 -0.0000 -0.7308 0.5623 0.4414 0.0000
|
||
10 O :s -0.3045 -0.3418 -0.0000 -2.8028 2.2115 1.6274 0.0000
|
||
11 O :s -0.8144 0.6707 0.0000 6.3230 -2.5415 -0.0531 -0.0000
|
||
12 O :pz -0.7182 0.5670 0.0000 -0.5410 -1.0408 -0.9830 -0.0000
|
||
13 O :pz 2.0803 -0.0160 -0.0000 -0.6997 1.3590 0.0731 0.0000
|
||
14 O :dxx -0.0306 -0.0375 0.0529 -0.0917 0.1058 0.0613 -0.5076
|
||
15 O :dyy -0.0306 -0.0375 -0.0529 -0.0917 0.1058 0.0613 0.5076
|
||
16 O :dzz -0.0097 0.0759 -0.0000 -0.2394 0.0012 0.0070 0.0000
|
||
|
||
Orbital 15
|
||
1 C :s 0.9218
|
||
2 C :s 3.5463
|
||
3 C :s -1.0385
|
||
4 C :pz 2.0444
|
||
5 C :pz -0.5214
|
||
6 C :dxx -0.1552
|
||
7 C :dyy -0.1552
|
||
8 C :dzz 0.1808
|
||
9 O :s 0.1583
|
||
10 O :s 0.4659
|
||
11 O :s -2.8759
|
||
12 O :pz 0.7578
|
||
13 O :pz 0.9559
|
||
14 O :dxx 0.3799
|
||
15 O :dyy 0.3799
|
||
16 O :dzz -0.7313
|
||
|
||
Molecular orbitals for symmetry species 2 (B1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6
|
||
1 C :px 0.4796 -0.5822 1.5550 0.1629 0.0099 0.7243
|
||
2 C :px -0.1149 -0.6207 -1.6585 -0.8127 0.2269 -0.0943
|
||
3 C :dxz 0.0669 0.0051 0.0157 -0.4037 1.0783 0.7696
|
||
4 O :px 0.7993 0.5108 -0.0263 -1.2230 -0.7955 -0.1703
|
||
5 O :px -0.0467 0.3463 -0.0944 2.0528 0.1628 -0.5130
|
||
6 O :dxz -0.0358 0.0063 -0.0645 0.0077 -0.0828 1.1973
|
||
|
||
Molecular orbitals for symmetry species 3 (B2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6
|
||
1 C :py 0.4796 -0.5822 1.5550 0.1629 0.0099 0.7243
|
||
2 C :py -0.1149 -0.6207 -1.6585 -0.8127 0.2269 -0.0943
|
||
3 C :dyz 0.0669 0.0051 0.0157 -0.4037 1.0783 0.7696
|
||
4 O :py 0.7993 0.5108 -0.0263 -1.2230 -0.7955 -0.1703
|
||
5 O :py -0.0467 0.3463 -0.0944 2.0528 0.1628 -0.5130
|
||
6 O :dyz -0.0358 0.0063 -0.0645 0.0077 -0.0828 1.1973
|
||
|
||
Molecular orbitals for symmetry species 4 (A2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2
|
||
1 C :dxy -0.9734 -0.3071
|
||
2 O :dxy -0.1058 1.0152
|
||
|
||
Total CPU time used in SIRIUS : 0.06 seconds
|
||
Total wall time used in SIRIUS : 0.02 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 14:39:40 2019
|
||
Host name : nazare065.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 -20.6656
|
||
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.3178
|
||
In total frozen-core per symmetry-class: 2 0 0 0
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 43
|
||
Number of t2 amplitudes : 1894
|
||
Total number of amplitudes in ccsd : 1937
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -112.9821192344002156
|
||
Iter. 1: Coupled cluster CC2 energy : -112.9819020102919893
|
||
Iter. 2: Coupled cluster CC2 energy : -112.9852192250815364
|
||
Iter. 3: Coupled cluster CC2 energy : -112.9859581854803707
|
||
Iter. 4: Coupled cluster CC2 energy : -112.9859095738019477
|
||
Iter. 5: Coupled cluster CC2 energy : -112.9859059587179217
|
||
Iter. 6: Coupled cluster CC2 energy : -112.9859069901916371
|
||
Iter. 7: Coupled cluster CC2 energy : -112.9859068684956327
|
||
Iter. 8: Coupled cluster CC2 energy : -112.9859068321602251
|
||
Iter. 9: Coupled cluster CC2 energy : -112.9859068380776392
|
||
|
||
CC2 energy converged to within 0.10D-07 is -112.985906838078
|
||
Final 2-norm of the CC vector function: 3.08266046D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -112.7121927565
|
||
|
||
Total MP2 energy: -112.9821192344
|
||
|
||
Total CC2 energy: -112.9859068381
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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. 39
|
||
Start vector guessed from diagonal
|
||
... selected element no. 34
|
||
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 0.5003765870 13.6159395587
|
||
2 0.5852479017 15.9254055115
|
||
3 0.6600399827 17.9606015621
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -112.485530251070159
|
||
@@ 1 2 -112.400658936367378
|
||
@@ 1 3 -112.325866855418099
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6159 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6216 %
|
||
|
||
Double Excitation Contribution : 2.3784 %
|
||
|
||
||T1||/||T2|| : 6.4066
|
||
|
||
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 | | -0.687042 |
|
||
| 3 3 | 1 1 | 39 | | 0.687042 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.054880 |
|
||
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.054880 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
Printed all single excitations greater than 0.197607
|
||
|
||
Printed all double excitations greater than 0.030844
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9254 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6735 %
|
||
|
||
Double Excitation Contribution : 3.3265 %
|
||
|
||
||T1||/||T2|| : 5.3909
|
||
|
||
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 | | 0.921154 |
|
||
| 2 2 | 1 1 | 34 | | 0.237817 |
|
||
| 3 3 | 1 1 | 39 | | 0.237817 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.086244 |
|
||
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.059171 |
|
||
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | 0.046416 |
|
||
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.059171 |
|
||
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | 0.046416 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9901
|
||
|
||
Printed all single excitations greater than 0.196645
|
||
|
||
Printed all double excitations greater than 0.036477
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9606 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2805 %
|
||
|
||
Double Excitation Contribution : 3.7195 %
|
||
|
||
||T1||/||T2|| : 5.0877
|
||
|
||
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 | | -0.330117 |
|
||
| 2 2 | 1 1 | 34 | | 0.620534 |
|
||
| 3 3 | 1 1 | 39 | | 0.620534 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.060327 |
|
||
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | 0.098369 |
|
||
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.060327 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9466
|
||
|
||
Printed all single excitations greater than 0.196245
|
||
|
||
Printed all double excitations greater than 0.038572
|
||
|
||
--------------------------
|
||
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. 39
|
||
Start vector guessed from diagonal
|
||
... selected element no. 34
|
||
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 0.4208511196 11.4519415096
|
||
2 0.4570210759 12.4361760872
|
||
3 0.5572980223 15.1648506029
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -112.565055718514543
|
||
@@ 1 2 -112.528885762219886
|
||
@@ 1 3 -112.428608815826948
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4519 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3585 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3000 % / 0.3414 %
|
||
|
||
||T1||/||T2|| : 12.4457
|
||
|
||
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 | | 0.683665 |
|
||
| 3 3 | 1 1 | 39 | | 0.683665 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | 0.035799 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9675
|
||
|
||
|
||
Printed all single excitations greater than 0.199358
|
||
|
||
|
||
Printed all double excitations greater than 0.016018
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4362 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2759 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1651 % / 0.5591 %
|
||
|
||
||T1||/||T2|| : 11.7088
|
||
|
||
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 | | 0.687956 |
|
||
| 3 3 | 1 1 | 39 | | -0.687956 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | 0.042431 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9738
|
||
|
||
|
||
Printed all single excitations greater than 0.199275
|
||
|
||
|
||
Printed all double excitations greater than 0.017019
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1649 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1007 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2454 % / 0.6540 %
|
||
|
||
||T1||/||T2|| : 10.4972
|
||
|
||
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 | | 0.987925 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.032404 |
|
||
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.027276 |
|
||
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | 0.024154 |
|
||
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.027276 |
|
||
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | 0.024154 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9898
|
||
|
||
|
||
Printed all single excitations greater than 0.199099
|
||
|
||
|
||
Printed all double excitations greater than 0.018967
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.3795863247 10.3290693230
|
||
2 0.5843654803 15.9013936047
|
||
3 0.7514950624 20.4492208760
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -112.606320513349118
|
||
@@ 2 2 -112.401541357733919
|
||
@@ 2 3 -112.234411775634570
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3291 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8276 %
|
||
|
||
Double Excitation Contribution : 3.1724 %
|
||
|
||
||T1||/||T2|| : 5.5247
|
||
|
||
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 | | 0.954774 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.040302 |
|
||
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.040929 |
|
||
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.045271 |
|
||
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.050279 |
|
||
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.065812 |
|
||
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.049935 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9624
|
||
|
||
Printed all single excitations greater than 0.196802
|
||
|
||
Printed all double excitations greater than 0.035622
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9014 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5230 %
|
||
|
||
Double Excitation Contribution : 5.4770 %
|
||
|
||
||T1||/||T2|| : 4.1543
|
||
|
||
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 | | 0.942145 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.094000 |
|
||
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.111877 |
|
||
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.066650 |
|
||
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.051047 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9571
|
||
|
||
Printed all single excitations greater than 0.194446
|
||
|
||
Printed all double excitations greater than 0.046806
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4492 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7696 %
|
||
|
||
Double Excitation Contribution : 3.2304 %
|
||
|
||
||T1||/||T2|| : 5.4732
|
||
|
||
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 | | 0.974267 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 2 3 3 | 15 24 | 659 | -0.038177 |
|
||
| 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | 0.081699 |
|
||
| 2 1 1 1 | 4 3 2 3 | 9 25 | 681 | -0.050288 |
|
||
| 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | 0.066056 |
|
||
| 2 1 1 1 | 4 3 3 3 | 14 25 | 686 | -0.042199 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
Printed all single excitations greater than 0.196743
|
||
|
||
Printed all double excitations greater than 0.035947
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.2818231857 7.6687989854
|
||
2 0.5269327598 14.3385697794
|
||
3 0.7245933329 19.7171875772
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -112.704083652376980
|
||
@@ 2 2 -112.458974078289174
|
||
@@ 2 3 -112.261313505189705
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6688 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4247 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1478 % / 0.4274 %
|
||
|
||
||T1||/||T2|| : 13.1462
|
||
|
||
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 | | 0.974647 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.019464 |
|
||
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | -0.015689 |
|
||
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.024955 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
|
||
Printed all single excitations greater than 0.199424
|
||
|
||
|
||
Printed all double excitations greater than 0.015170
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3386 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5043 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4454 % / 1.0503 %
|
||
|
||
||T1||/||T2|| : 8.1154
|
||
|
||
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 | | 0.970093 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.039319 |
|
||
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.048197 |
|
||
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.041641 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9730
|
||
|
||
|
||
Printed all single excitations greater than 0.198499
|
||
|
||
|
||
Printed all double excitations greater than 0.024459
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7172 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0760 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2596 % / 0.6644 %
|
||
|
||
||T1||/||T2|| : 10.3549
|
||
|
||
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 | | 0.957740 |
|
||
| 2 1 | 2 3 | 12 | | 0.228343 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 3 2 3 | 7 25 | (-) 679 | -0.035136 |
|
||
| 2 1 1 1 | 4 3 2 3 | 9 25 | (-) 681 | 0.021588 |
|
||
| 2 1 1 1 | 2 3 3 3 | 12 25 | (+) 684 | 0.026564 |
|
||
| 2 1 1 1 | 2 3 3 3 | 12 25 | (-) 684 | -0.031431 |
|
||
| 2 1 1 1 | 4 3 3 3 | 14 25 | (-) 686 | 0.020307 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
|
||
Printed all single excitations greater than 0.199074
|
||
|
||
|
||
Printed all double excitations greater than 0.019225
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.3795863247 10.3290693230
|
||
2 0.5843654803 15.9013936047
|
||
3 0.7514950624 20.4492208760
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -112.606320513349118
|
||
@@ 3 2 -112.401541357733919
|
||
@@ 3 3 -112.234411775634570
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3291 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8276 %
|
||
|
||
Double Excitation Contribution : 3.1724 %
|
||
|
||
||T1||/||T2|| : 5.5247
|
||
|
||
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 | | 0.954774 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.050279 |
|
||
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.040929 |
|
||
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.045271 |
|
||
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.049935 |
|
||
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.040302 |
|
||
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.065812 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9624
|
||
|
||
Printed all single excitations greater than 0.196802
|
||
|
||
Printed all double excitations greater than 0.035622
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9014 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5230 %
|
||
|
||
Double Excitation Contribution : 5.4770 %
|
||
|
||
||T1||/||T2|| : 4.1543
|
||
|
||
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 | | 0.942145 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.111877 |
|
||
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.051047 |
|
||
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.094000 |
|
||
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.066650 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9571
|
||
|
||
Printed all single excitations greater than 0.194446
|
||
|
||
Printed all double excitations greater than 0.046806
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4492 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7696 %
|
||
|
||
Double Excitation Contribution : 3.2304 %
|
||
|
||
||T1||/||T2|| : 5.4732
|
||
|
||
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 | | 0.974267 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | 0.066056 |
|
||
| 3 1 1 1 | 1 6 3 3 | 11 28 | 767 | -0.042199 |
|
||
| 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | 0.081699 |
|
||
| 4 1 2 1 | 2 5 1 3 | 17 27 | 745 | -0.038177 |
|
||
| 4 1 2 1 | 1 6 1 3 | 16 28 | 772 | -0.050288 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
Printed all single excitations greater than 0.196743
|
||
|
||
Printed all double excitations greater than 0.035947
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.2818231857 7.6687989854
|
||
2 0.5269327598 14.3385697794
|
||
3 0.7245933329 19.7171875772
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -112.704083652376966
|
||
@@ 3 2 -112.458974078289174
|
||
@@ 3 3 -112.261313505189705
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6688 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4247 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1478 % / 0.4274 %
|
||
|
||
||T1||/||T2|| : 13.1462
|
||
|
||
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 | | 0.974647 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.019464 |
|
||
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.024955 |
|
||
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | 0.015689 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
|
||
Printed all single excitations greater than 0.199424
|
||
|
||
|
||
Printed all double excitations greater than 0.015170
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3386 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5043 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4454 % / 1.0503 %
|
||
|
||
||T1||/||T2|| : 8.1154
|
||
|
||
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 | | 0.970093 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.041641 |
|
||
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.048197 |
|
||
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.039319 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9730
|
||
|
||
|
||
Printed all single excitations greater than 0.198499
|
||
|
||
|
||
Printed all double excitations greater than 0.024459
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7172 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0760 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2596 % / 0.6644 %
|
||
|
||
||T1||/||T2|| : 10.3549
|
||
|
||
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 | | 0.957740 |
|
||
| 3 1 | 2 3 | 12 | | 0.228343 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 4 6 2 3 | 9 28 | (-) 765 | -0.031431 |
|
||
| 3 1 1 1 | 1 6 3 3 | 11 28 | (-) 767 | 0.020307 |
|
||
| 3 1 1 1 | 4 6 3 3 | 14 28 | (-) 770 | -0.035136 |
|
||
| 4 1 2 1 | 1 6 1 3 | 16 28 | (-) 772 | 0.021588 |
|
||
| 4 1 1 2 | 2 6 2 1 | 4 21 | (+) 1528 | -0.026564 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
|
||
Printed all single excitations greater than 0.199074
|
||
|
||
|
||
Printed all double excitations greater than 0.019225
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1488
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 12
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 13
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4888899696 13.3033727980
|
||
2 0.5003756911 13.6159151792
|
||
3 0.9466053951 25.7584431014
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -112.497016868521428
|
||
@@ 4 2 -112.485531147000344
|
||
@@ 4 3 -112.039301442973724
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3034 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3753 %
|
||
|
||
Double Excitation Contribution : 2.6247 %
|
||
|
||
||T1||/||T2|| : 6.0909
|
||
|
||
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 | | 0.684440 |
|
||
| 3 2 | 1 1 | 7 | | -0.684440 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.048762 |
|
||
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.048762 |
|
||
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.048764 |
|
||
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.048763 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9728
|
||
|
||
Printed all single excitations greater than 0.197358
|
||
|
||
Printed all double excitations greater than 0.032402
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6159 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8238 %
|
||
|
||
Double Excitation Contribution : 3.1762 %
|
||
|
||
||T1||/||T2|| : 5.5213
|
||
|
||
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 | | 0.684217 |
|
||
| 3 2 | 1 1 | 7 | | 0.684244 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.036974 |
|
||
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.057337 |
|
||
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.051972 |
|
||
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.051970 |
|
||
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.057335 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9745
|
||
|
||
Printed all single excitations greater than 0.196798
|
||
|
||
Printed all double excitations greater than 0.035644
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.7584 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1763 %
|
||
|
||
Double Excitation Contribution : 4.8237 %
|
||
|
||
||T1||/||T2|| : 4.4420
|
||
|
||
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 | | 0.680333 |
|
||
| 3 2 | 2 1 | 8 | | 0.680322 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 11 2 2 | 4 22 | 1124 | 0.072334 |
|
||
| 2 1 3 1 | 4 10 1 2 | 15 21 | 1119 | 0.073656 |
|
||
| 4 2 1 2 | 2 2 3 1 | 6 35 | 1334 | 0.072334 |
|
||
| 3 2 2 2 | 5 2 1 1 | 11 35 | 1339 | 0.073656 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9731
|
||
|
||
Printed all single excitations greater than 0.195117
|
||
|
||
Printed all double excitations greater than 0.043926
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2960
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 12
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 13
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4570199382 12.4361451302
|
||
2 0.4864487222 13.2369430775
|
||
3 0.9371518462 25.5011989487
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -112.528886899870713
|
||
@@ 4 2 -112.499458115906151
|
||
@@ 4 3 -112.048754991925733
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4361 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2758 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1651 % / 0.5591 %
|
||
|
||
||T1||/||T2|| : 11.7086
|
||
|
||
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 | | 0.687964 |
|
||
| 3 2 | 1 1 | 7 | | 0.687948 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.022549 |
|
||
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.019879 |
|
||
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | -0.019880 |
|
||
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.022549 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9738
|
||
|
||
|
||
Printed all single excitations greater than 0.199275
|
||
|
||
|
||
Printed all double excitations greater than 0.017020
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2369 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0764 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1912 % / 0.7324 %
|
||
|
||
||T1||/||T2|| : 10.3574
|
||
|
||
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 | | -0.690330 |
|
||
| 3 2 | 1 1 | 7 | | 0.690332 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.027237 |
|
||
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.021829 |
|
||
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.021828 |
|
||
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.027237 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
|
||
Printed all single excitations greater than 0.199074
|
||
|
||
|
||
Printed all double excitations greater than 0.019220
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.5012 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6511 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2940 % / 1.0550 %
|
||
|
||
||T1||/||T2|| : 8.5517
|
||
|
||
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 | | 0.689945 |
|
||
| 3 2 | 2 1 | 8 | | 0.689951 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 11 2 2 | 4 22 | (-) 1124 | -0.033900 |
|
||
| 2 1 3 1 | 4 10 1 2 | 15 21 | (-) 1119 | -0.034597 |
|
||
| 4 2 1 2 | 2 2 3 1 | 6 35 | (-) 1334 | -0.033903 |
|
||
| 3 2 2 2 | 5 2 1 1 | 11 35 | (-) 1339 | -0.034599 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9781
|
||
|
||
|
||
Printed all single excitations greater than 0.198646
|
||
|
||
|
||
Printed all double excitations greater than 0.023229
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 43
|
||
Number of t2 amplitudes : 1894
|
||
Total number of amplitudes in ccsd : 1937
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -112.9859068380776392
|
||
Iter. 1: Coupled cluster CCSD energy : -112.9861642561936179
|
||
Iter. 2: Coupled cluster CCSD energy : -112.9924457556768971
|
||
Iter. 3: Coupled cluster CCSD energy : -112.9929147443970834
|
||
Iter. 4: Coupled cluster CCSD energy : -112.9929514511198221
|
||
Iter. 5: Coupled cluster CCSD energy : -112.9929732027723901
|
||
Iter. 6: Coupled cluster CCSD energy : -112.9929702746073445
|
||
Iter. 7: Coupled cluster CCSD energy : -112.9929703121914883
|
||
Iter. 8: Coupled cluster CCSD energy : -112.9929703136268273
|
||
|
||
CCSD energy converged to within 0.10D-07 is -112.992970313627
|
||
Final 2-norm of the CC vector function: 4.22256266D-06
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -112.7121927565
|
||
|
||
Total RSTAR energy: -112.9859068381
|
||
|
||
Total CCSD energy: -112.9929703136
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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 0.4866683553 13.2429195992
|
||
2 0.5826686992 15.8552218417
|
||
3 0.6628520349 18.0371213950
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -112.506301958317337
|
||
@@ 1 2 -112.410301614404347
|
||
@@ 1 3 -112.330118278762512
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2429 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4762 %
|
||
|
||
Double Excitation Contribution : 4.5238 %
|
||
|
||
||T1||/||T2|| : 4.5940
|
||
|
||
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 | | -0.678012 |
|
||
| 3 3 | 1 1 | 39 | | 0.678012 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.075922 |
|
||
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.075922 |
|
||
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.057872 |
|
||
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.057872 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9683
|
||
|
||
Printed all single excitations greater than 0.195424
|
||
|
||
Printed all double excitations greater than 0.042539
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8552 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4952 %
|
||
|
||
Double Excitation Contribution : 5.5048 %
|
||
|
||
||T1||/||T2|| : 4.1432
|
||
|
||
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 | | 0.919185 |
|
||
| 2 2 | 1 1 | 34 | | 0.218615 |
|
||
| 3 3 | 1 1 | 39 | | 0.218615 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.110835 |
|
||
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.076812 |
|
||
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | 0.062493 |
|
||
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.076812 |
|
||
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | 0.062493 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
Printed all single excitations greater than 0.194417
|
||
|
||
Printed all double excitations greater than 0.046925
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.0371 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3429 %
|
||
|
||
Double Excitation Contribution : 5.6571 %
|
||
|
||
||T1||/||T2|| : 4.0837
|
||
|
||
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 | | -0.289744 |
|
||
| 2 2 | 1 1 | 34 | | 0.619520 |
|
||
| 3 3 | 1 1 | 39 | | 0.619520 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.072950 |
|
||
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | 0.084003 |
|
||
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.072950 |
|
||
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.064773 |
|
||
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.064773 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9368
|
||
|
||
Printed all single excitations greater than 0.194261
|
||
|
||
Printed all double excitations greater than 0.047569
|
||
|
||
--------------------------
|
||
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 0.4118539487 11.2071160363
|
||
2 0.4496861875 12.2365836232
|
||
3 0.5547429599 15.0953238207
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -112.581116364933408
|
||
@@ 1 2 -112.543284126080010
|
||
@@ 1 3 -112.438227353686869
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2071 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2036 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3372 % / 0.4593 %
|
||
|
||
||T1||/||T2|| : 11.1606
|
||
|
||
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 | | 0.682643 |
|
||
| 3 3 | 1 1 | 39 | | 0.682643 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | 0.039197 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9662
|
||
|
||
|
||
Printed all single excitations greater than 0.199202
|
||
|
||
|
||
Printed all double excitations greater than 0.017849
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2366 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0498 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1378 % / 0.8124 %
|
||
|
||
||T1||/||T2|| : 10.2099
|
||
|
||
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 | | 0.686331 |
|
||
| 3 3 | 1 1 | 39 | | -0.686331 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | 0.052105 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9720
|
||
|
||
|
||
Printed all single excitations greater than 0.199048
|
||
|
||
|
||
Printed all double excitations greater than 0.019496
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0953 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5630 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2019 % / 1.2351 %
|
||
|
||
||T1||/||T2|| : 8.2819
|
||
|
||
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 | | 0.986269 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.041965 |
|
||
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.038214 |
|
||
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | 0.032950 |
|
||
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.038214 |
|
||
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | 0.032950 |
|
||
| 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | 0.029153 |
|
||
| 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | 0.029153 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9906
|
||
|
||
|
||
Printed all single excitations greater than 0.198558
|
||
|
||
|
||
Printed all double excitations greater than 0.023975
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.3758758049 10.2281009416
|
||
2 0.5818196720 15.8321186352
|
||
3 0.7447038395 20.2644222994
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -112.617094508754747
|
||
@@ 2 2 -112.411150641643687
|
||
@@ 2 3 -112.248266474120697
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2281 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6662 %
|
||
|
||
Double Excitation Contribution : 5.3338 %
|
||
|
||
||T1||/||T2|| : 4.2129
|
||
|
||
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 | | 0.947131 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.050636 |
|
||
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.057966 |
|
||
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.057599 |
|
||
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.108896 |
|
||
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.064738 |
|
||
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | -0.050236 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9617
|
||
|
||
Printed all single excitations greater than 0.194593
|
||
|
||
Printed all double excitations greater than 0.046190
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8321 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.2400 %
|
||
|
||
Double Excitation Contribution : 8.7600 %
|
||
|
||
||T1||/||T2|| : 3.2273
|
||
|
||
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 | | 0.929388 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.087140 |
|
||
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.121819 |
|
||
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.142082 |
|
||
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.076166 |
|
||
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.069043 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9576
|
||
|
||
Printed all single excitations greater than 0.191039
|
||
|
||
Printed all double excitations greater than 0.059195
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2644 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9229 %
|
||
|
||
Double Excitation Contribution : 5.0771 %
|
||
|
||
||T1||/||T2|| : 4.3239
|
||
|
||
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 | | 0.963621 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.075617 |
|
||
| 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | 0.093918 |
|
||
| 2 1 1 1 | 4 3 2 3 | 9 25 | 681 | -0.055825 |
|
||
| 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | 0.061984 |
|
||
| 1 1 2 1 | 10 2 1 3 | 25 24 | 669 | 0.048380 |
|
||
| 4 3 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.054240 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
Printed all single excitations greater than 0.194857
|
||
|
||
Printed all double excitations greater than 0.045065
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.2816812391 7.6649364221
|
||
2 0.5276449780 14.3579502237
|
||
3 0.7173763891 19.5208045469
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -112.711289074518703
|
||
@@ 2 2 -112.465325335595850
|
||
@@ 2 3 -112.275593924530014
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6649 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1303 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1383 % / 0.7314 %
|
||
|
||
||T1||/||T2|| : 10.6760
|
||
|
||
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 | | 0.972865 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.026621 |
|
||
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.037396 |
|
||
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.026617 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
|
||
Printed all single excitations greater than 0.199128
|
||
|
||
|
||
Printed all double excitations greater than 0.018652
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3580 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3441 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3260 % / 1.3299 %
|
||
|
||
||T1||/||T2|| : 7.7065
|
||
|
||
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 | | 0.967354 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.032858 |
|
||
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.049731 |
|
||
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.042109 |
|
||
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.031943 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9706
|
||
|
||
|
||
Printed all single excitations greater than 0.198337
|
||
|
||
|
||
Printed all double excitations greater than 0.025736
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5208 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4261 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2420 % / 1.3320 %
|
||
|
||
||T1||/||T2|| : 7.9079
|
||
|
||
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 | | 0.962015 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.036968 |
|
||
| 2 1 1 1 | 2 3 2 3 | 7 25 | (-) 679 | -0.043489 |
|
||
| 2 1 1 1 | 2 3 3 3 | 12 25 | (-) 684 | -0.031502 |
|
||
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.043813 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9652
|
||
|
||
|
||
Printed all single excitations greater than 0.198420
|
||
|
||
|
||
Printed all double excitations greater than 0.025091
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.3758758049 10.2281009416
|
||
2 0.5818196720 15.8321186352
|
||
3 0.7447038395 20.2644222994
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -112.617094508754747
|
||
@@ 3 2 -112.411150641643687
|
||
@@ 3 3 -112.248266474120697
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2281 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6662 %
|
||
|
||
Double Excitation Contribution : 5.3338 %
|
||
|
||
||T1||/||T2|| : 4.2129
|
||
|
||
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 | | 0.947131 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.057599 |
|
||
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.050636 |
|
||
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.057966 |
|
||
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.064738 |
|
||
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.108896 |
|
||
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.050236 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9617
|
||
|
||
Printed all single excitations greater than 0.194593
|
||
|
||
Printed all double excitations greater than 0.046190
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8321 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.2400 %
|
||
|
||
Double Excitation Contribution : 8.7600 %
|
||
|
||
||T1||/||T2|| : 3.2273
|
||
|
||
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 | | 0.929388 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.121819 |
|
||
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.076166 |
|
||
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.087140 |
|
||
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.142082 |
|
||
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.069043 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9576
|
||
|
||
Printed all single excitations greater than 0.191039
|
||
|
||
Printed all double excitations greater than 0.059195
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2644 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9229 %
|
||
|
||
Double Excitation Contribution : 5.0771 %
|
||
|
||
||T1||/||T2|| : 4.3239
|
||
|
||
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 | | 0.963621 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.075617 |
|
||
| 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | 0.061984 |
|
||
| 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | 0.093918 |
|
||
| 4 1 2 1 | 1 6 1 3 | 16 28 | 772 | -0.055825 |
|
||
| 1 1 3 1 | 10 5 1 3 | 27 27 | 755 | 0.048380 |
|
||
| 2 1 3 2 | 4 5 1 1 | 15 20 | 1523 | 0.054240 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
Printed all single excitations greater than 0.194857
|
||
|
||
Printed all double excitations greater than 0.045065
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.2816812391 7.6649364221
|
||
2 0.5276449780 14.3579502237
|
||
3 0.7173763891 19.5208045469
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -112.711289074518703
|
||
@@ 3 2 -112.465325335595850
|
||
@@ 3 3 -112.275593924530014
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6649 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1303 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1383 % / 0.7314 %
|
||
|
||
||T1||/||T2|| : 10.6760
|
||
|
||
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 | | 0.972865 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.026621 |
|
||
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.037396 |
|
||
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.026617 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
|
||
Printed all single excitations greater than 0.199128
|
||
|
||
|
||
Printed all double excitations greater than 0.018652
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3580 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3441 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3260 % / 1.3299 %
|
||
|
||
||T1||/||T2|| : 7.7065
|
||
|
||
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 | | 0.967354 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.042109 |
|
||
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.031943 |
|
||
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.049731 |
|
||
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.032858 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9706
|
||
|
||
|
||
Printed all single excitations greater than 0.198337
|
||
|
||
|
||
Printed all double excitations greater than 0.025736
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5208 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4261 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2420 % / 1.3320 %
|
||
|
||
||T1||/||T2|| : 7.9079
|
||
|
||
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 | | 0.962015 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.036968 |
|
||
| 3 1 1 1 | 4 6 2 3 | 9 28 | (-) 765 | -0.031502 |
|
||
| 3 1 1 1 | 4 6 3 3 | 14 28 | (-) 770 | -0.043489 |
|
||
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.043813 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9652
|
||
|
||
|
||
Printed all single excitations greater than 0.198420
|
||
|
||
|
||
Printed all double excitations greater than 0.025091
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.4819669836 13.1149887660
|
||
2 0.4866680607 13.2429115830
|
||
3 0.8391592501 22.8346847680
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -112.511003330072924
|
||
@@ 4 2 -112.506302252904021
|
||
@@ 4 3 -112.153811063520578
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1150 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0872 %
|
||
|
||
Double Excitation Contribution : 3.9128 %
|
||
|
||
||T1||/||T2|| : 4.9555
|
||
|
||
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 | | 0.678847 |
|
||
| 3 2 | 1 1 | 7 | | -0.678847 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.063750 |
|
||
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.063750 |
|
||
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.063750 |
|
||
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.063750 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9685
|
||
|
||
Printed all single excitations greater than 0.196048
|
||
|
||
Printed all double excitations greater than 0.039562
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2429 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6071 %
|
||
|
||
Double Excitation Contribution : 6.3929 %
|
||
|
||
||T1||/||T2|| : 3.8265
|
||
|
||
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 | | 0.671343 |
|
||
| 3 2 | 1 1 | 7 | | 0.671343 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.114601 |
|
||
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.079824 |
|
||
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.070534 |
|
||
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.070534 |
|
||
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.079824 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9681
|
||
|
||
Printed all single excitations greater than 0.193502
|
||
|
||
Printed all double excitations greater than 0.050568
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8347 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.1918 %
|
||
|
||
Double Excitation Contribution : 97.8082 %
|
||
|
||
||T1||/||T2|| : 0.1497
|
||
|
||
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 | | 0.060386 |
|
||
| 3 2 | 1 1 | 7 | | 0.060386 |
|
||
| 4 1 | 1 2 | 3 | | 0.039083 |
|
||
| 4 1 | 1 3 | 5 | | 0.112881 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 2 | 11 6 | 151 | 0.299228 |
|
||
| 3 2 1 1 | 1 1 2 3 | 6 11 | 286 | 0.299228 |
|
||
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.827282 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9408
|
||
|
||
Printed all single excitations greater than 0.029609
|
||
|
||
Printed all double excitations greater than 0.197796
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.4496879552 12.2366317238
|
||
2 0.4730823375 12.8732252481
|
||
3 0.7983120350 21.7231755033
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -112.543282358417557
|
||
@@ 4 2 -112.519887976145640
|
||
@@ 4 3 -112.194658278646642
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2366 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0499 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1378 % / 0.8123 %
|
||
|
||
||T1||/||T2|| : 10.2104
|
||
|
||
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 | | 0.686327 |
|
||
| 3 2 | 1 1 | 7 | | 0.686327 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.029721 |
|
||
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.022381 |
|
||
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | -0.022381 |
|
||
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.029721 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9720
|
||
|
||
|
||
Printed all single excitations greater than 0.199048
|
||
|
||
|
||
Printed all double excitations greater than 0.019495
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8732 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3273 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1596 % / 1.5131 %
|
||
|
||
||T1||/||T2|| : 7.6670
|
||
|
||
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 | | -0.686602 |
|
||
| 3 2 | 1 1 | 7 | | 0.686602 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.059740 |
|
||
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.037828 |
|
||
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.037828 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
|
||
Printed all single excitations greater than 0.198320
|
||
|
||
|
||
Printed all double excitations greater than 0.025867
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7232 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.9027 %
|
||
|
||
Double Excitation Contribution (+/-): 6.7966 % / 90.3007 %
|
||
|
||
||T1||/||T2|| : 0.1729
|
||
|
||
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 | | -0.116428 |
|
||
| 3 2 | 1 1 | 7 | | 0.116428 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 2 | 11 6 | (-) 151 | -0.308537 |
|
||
| 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | 0.237664 |
|
||
| 3 2 1 1 | 1 1 2 3 | 6 11 | (-) 286 | -0.308538 |
|
||
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.773666 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9341
|
||
|
||
|
||
Printed all single excitations greater than 0.034075
|
||
|
||
|
||
Printed all double excitations greater than 0.197076
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 43
|
||
Number of t2 amplitudes : 1894
|
||
Total number of amplitudes in ccsd : 1937
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -112.9929703136268273
|
||
Iter. 1: Coupled cluster CC3 energy : -113.0017119231199842
|
||
Iter. 2: Coupled cluster CC3 energy : -113.0013521464283173
|
||
Iter. 3: Coupled cluster CC3 energy : -113.0016459876347881
|
||
Iter. 4: Coupled cluster CC3 energy : -113.0016984117397527
|
||
Iter. 5: Coupled cluster CC3 energy : -113.0016951623286303
|
||
Iter. 6: Coupled cluster CC3 energy : -113.0016962600617489
|
||
Iter. 7: Coupled cluster CC3 energy : -113.0016963400495627
|
||
Iter. 8: Coupled cluster CC3 energy : -113.0016963532096099
|
||
Iter. 9: Coupled cluster CC3 energy : -113.0016963561341186
|
||
|
||
CC3 energy converged to within 0.10D-07 is -113.001696356134
|
||
Final 2-norm of the CC vector function: 1.83317991D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -112.7121927565
|
||
|
||
Total RSTAR energy: -112.9929703136
|
||
|
||
Total CC3 energy: -113.0016963561
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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= 0.662852
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4849302564 13.1956235216
|
||
2 0.5777104651 15.7203014275
|
||
3 0.6573808194 17.8882420477
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -112.516766099746846
|
||
@@ 1 2 -112.423985891052112
|
||
@@ 1 3 -112.344315536780812
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1956 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6545 %
|
||
|
||
Double Excitation Contribution : 5.3455 %
|
||
|
||
||T1||/||T2|| : 4.2080
|
||
|
||
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 | | -0.675331 |
|
||
| 3 3 | 1 1 | 39 | | 0.675331 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.082821 |
|
||
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.082821 |
|
||
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.070465 |
|
||
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.070465 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9674
|
||
|
||
Printed all single excitations greater than 0.194581
|
||
|
||
Printed all double excitations greater than 0.046240
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7203 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5474 %
|
||
|
||
Double Excitation Contribution : 6.4526 %
|
||
|
||
||T1||/||T2|| : 3.8076
|
||
|
||
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 | | 0.918720 |
|
||
| 2 2 | 1 1 | 34 | | 0.208987 |
|
||
| 3 3 | 1 1 | 39 | | 0.208987 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.116889 |
|
||
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.085632 |
|
||
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | 0.068005 |
|
||
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.085632 |
|
||
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | 0.068005 |
|
||
| 1 2 2 1 | 1 1 1 3 | 16 11 | 1077 | -0.050985 |
|
||
| 1 3 3 1 | 1 1 1 3 | 18 11 | 1516 | -0.050985 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
Printed all single excitations greater than 0.193440
|
||
|
||
Printed all double excitations greater than 0.050804
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8882 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6097 %
|
||
|
||
Double Excitation Contribution : 7.3903 %
|
||
|
||
||T1||/||T2|| : 3.5399
|
||
|
||
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 | | -0.293761 |
|
||
| 2 2 | 1 1 | 34 | | 0.614163 |
|
||
| 3 3 | 1 1 | 39 | | 0.614163 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.084025 |
|
||
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | 0.099465 |
|
||
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.084025 |
|
||
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.084448 |
|
||
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.084448 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9375
|
||
|
||
Printed all single excitations greater than 0.192468
|
||
|
||
Printed all double excitations greater than 0.054370
|
||
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= 0.657381
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.484937 13.195805
|
||
2 0.577725 15.720692
|
||
3 0.657380 17.888220
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -112.344316329078865
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1958 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6545 %
|
||
|
||
Double Excitation Contribution : 5.3455 %
|
||
|
||
||T1||/||T2|| : 4.2080
|
||
|
||
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 | | -0.675331 |
|
||
| 3 3 | 1 1 | 39 | | 0.675331 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.082821 |
|
||
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.082821 |
|
||
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.070465 |
|
||
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.070465 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9674
|
||
|
||
Printed all single excitations greater than 0.194581
|
||
|
||
Printed all double excitations greater than 0.046240
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7207 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5474 %
|
||
|
||
Double Excitation Contribution : 6.4526 %
|
||
|
||
||T1||/||T2|| : 3.8076
|
||
|
||
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 | | 0.918699 |
|
||
| 2 2 | 1 1 | 34 | | 0.209033 |
|
||
| 3 3 | 1 1 | 39 | | 0.209033 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.116887 |
|
||
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.085632 |
|
||
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | 0.068004 |
|
||
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.085632 |
|
||
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | 0.068004 |
|
||
| 1 2 2 1 | 1 1 1 3 | 16 11 | 1077 | -0.050985 |
|
||
| 1 3 3 1 | 1 1 1 3 | 18 11 | 1516 | -0.050985 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
Printed all single excitations greater than 0.193440
|
||
|
||
Printed all double excitations greater than 0.050804
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8882 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6126 %
|
||
|
||
Double Excitation Contribution : 7.3874 %
|
||
|
||
||T1||/||T2|| : 3.5407
|
||
|
||
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 | | -0.293790 |
|
||
| 2 2 | 1 1 | 34 | | 0.614173 |
|
||
| 3 3 | 1 1 | 39 | | 0.614173 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | 0.083997 |
|
||
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | 0.099421 |
|
||
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.083997 |
|
||
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.084441 |
|
||
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.084441 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9375
|
||
|
||
Printed all single excitations greater than 0.192471
|
||
|
||
Printed all double excitations greater than 0.054359
|
||
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= 0.577725
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.485105 13.200382
|
||
2 0.577960 15.727084
|
||
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= 0.577960
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.485105 13.200375
|
||
2 0.577959 15.727069
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -112.423737192923966
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2004 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6875 %
|
||
|
||
Double Excitation Contribution : 5.3125 %
|
||
|
||
||T1||/||T2|| : 4.2218
|
||
|
||
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 | | -0.675447 |
|
||
| 3 3 | 1 1 | 39 | | 0.675447 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.082542 |
|
||
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.082542 |
|
||
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.069974 |
|
||
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.069974 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9674
|
||
|
||
Printed all single excitations greater than 0.194615
|
||
|
||
Printed all double excitations greater than 0.046098
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7271 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5770 %
|
||
|
||
Double Excitation Contribution : 6.4230 %
|
||
|
||
||T1||/||T2|| : 3.8169
|
||
|
||
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 | | 0.918607 |
|
||
| 2 2 | 1 1 | 34 | | 0.209574 |
|
||
| 3 3 | 1 1 | 39 | | 0.209574 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.116703 |
|
||
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.085380 |
|
||
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | 0.067840 |
|
||
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.085380 |
|
||
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | 0.067840 |
|
||
| 1 2 2 1 | 1 1 1 3 | 16 11 | 1077 | -0.050747 |
|
||
| 1 3 3 1 | 1 1 1 3 | 18 11 | 1516 | -0.050747 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
Printed all single excitations greater than 0.193470
|
||
|
||
Printed all double excitations greater than 0.050687
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.485105
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.485285 13.205268
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.485285
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.485284 13.205262
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -112.516411879314177
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2053 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7213 %
|
||
|
||
Double Excitation Contribution : 5.2787 %
|
||
|
||
||T1||/||T2|| : 4.2361
|
||
|
||
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 | | -0.675565 |
|
||
| 3 3 | 1 1 | 39 | | 0.675565 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.082258 |
|
||
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.082258 |
|
||
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.069446 |
|
||
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.069446 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9674
|
||
|
||
Printed all single excitations greater than 0.194650
|
||
|
||
Printed all double excitations greater than 0.045951
|
||
|
||
--------------------------
|
||
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= 0.554743
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4139084245 11.2630211656
|
||
2 0.4506497355 12.2628030968
|
||
3 0.5496042129 14.9554914018
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -112.587787931678065
|
||
@@ 1 2 -112.551046620636029
|
||
@@ 1 3 -112.452092143193056
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2630 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0908 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4101 % / 0.4991 %
|
||
|
||
||T1||/||T2|| : 10.4397
|
||
|
||
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 | | 0.682737 |
|
||
| 3 3 | 1 1 | 39 | | 0.682737 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | 0.045220 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9666
|
||
|
||
|
||
Printed all single excitations greater than 0.199089
|
||
|
||
|
||
Printed all double excitations greater than 0.019070
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2628 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9064 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1489 % / 0.9447 %
|
||
|
||
||T1||/||T2|| : 9.5102
|
||
|
||
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 | | 0.686097 |
|
||
| 3 3 | 1 1 | 39 | | -0.686097 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | 0.059125 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9721
|
||
|
||
|
||
Printed all single excitations greater than 0.198903
|
||
|
||
|
||
Printed all double excitations greater than 0.020915
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9555 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3223 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2264 % / 1.4513 %
|
||
|
||
||T1||/||T2|| : 7.6554
|
||
|
||
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 | | 0.985271 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.043722 |
|
||
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.042174 |
|
||
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | 0.035487 |
|
||
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.042174 |
|
||
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | 0.035487 |
|
||
| 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | 0.033399 |
|
||
| 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | 0.033399 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9904
|
||
|
||
|
||
Printed all single excitations greater than 0.198315
|
||
|
||
|
||
Printed all double excitations greater than 0.025905
|
||
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= 0.549604
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.413905 11.262921
|
||
2 0.450648 12.262757
|
||
3 0.549615 14.955774
|
||
|
||
Converged root to diff. -0.000010 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -112.452081753597824
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2629 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0908 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4101 % / 0.4991 %
|
||
|
||
||T1||/||T2|| : 10.4397
|
||
|
||
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 | | 0.682737 |
|
||
| 3 3 | 1 1 | 39 | | 0.682737 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | 0.045220 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9666
|
||
|
||
|
||
Printed all single excitations greater than 0.199089
|
||
|
||
|
||
Printed all double excitations greater than 0.019070
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2628 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9064 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1489 % / 0.9447 %
|
||
|
||
||T1||/||T2|| : 9.5102
|
||
|
||
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 | | 0.686097 |
|
||
| 3 3 | 1 1 | 39 | | -0.686097 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | 0.059125 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9721
|
||
|
||
|
||
Printed all single excitations greater than 0.198903
|
||
|
||
|
||
Printed all double excitations greater than 0.020915
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9558 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3223 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2264 % / 1.4513 %
|
||
|
||
||T1||/||T2|| : 7.6554
|
||
|
||
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 | | 0.985271 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.043722 |
|
||
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.042174 |
|
||
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | 0.035487 |
|
||
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.042174 |
|
||
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | 0.035487 |
|
||
| 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | 0.033399 |
|
||
| 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | 0.033399 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9904
|
||
|
||
|
||
Printed all single excitations greater than 0.198315
|
||
|
||
|
||
Printed all double excitations greater than 0.025905
|
||
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= 0.450648
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.413913 11.263133
|
||
2 0.450710 12.264436
|
||
|
||
Converged root to diff. -0.000062 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -112.550986600179940
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2631 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0957 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4062 % / 0.4981 %
|
||
|
||
||T1||/||T2|| : 10.4682
|
||
|
||
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 | | 0.682744 |
|
||
| 3 3 | 1 1 | 39 | | 0.682744 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | 0.044892 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9666
|
||
|
||
|
||
Printed all single excitations greater than 0.199094
|
||
|
||
|
||
Printed all double excitations greater than 0.019019
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2644 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9126 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1484 % / 0.9390 %
|
||
|
||
||T1||/||T2|| : 9.5373
|
||
|
||
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 | | 0.686115 |
|
||
| 3 3 | 1 1 | 39 | | -0.686115 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 39 34 | (-) 775 | 0.058796 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9721
|
||
|
||
|
||
Printed all single excitations greater than 0.198910
|
||
|
||
|
||
Printed all double excitations greater than 0.020856
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.413913
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.413920 11.263328
|
||
|
||
Converged root to diff. -0.000007 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -112.587776672514394
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2633 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0971 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4052 % / 0.4977 %
|
||
|
||
||T1||/||T2|| : 10.4766
|
||
|
||
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 | | 0.682747 |
|
||
| 3 3 | 1 1 | 39 | | 0.682747 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | 0.044813 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9666
|
||
|
||
|
||
Printed all single excitations greater than 0.199095
|
||
|
||
|
||
Printed all double excitations greater than 0.019004
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.744704
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3720647380 10.1243965362
|
||
2 0.5782171461 15.7340889203
|
||
3 0.7430776842 20.2201723631
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -112.629631618152729
|
||
@@ 2 2 -112.423479209999456
|
||
@@ 2 3 -112.258618671915968
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1244 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6410 %
|
||
|
||
Double Excitation Contribution : 6.3590 %
|
||
|
||
||T1||/||T2|| : 3.8374
|
||
|
||
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 | | 0.943957 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.050982 |
|
||
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.053639 |
|
||
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.060359 |
|
||
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.064469 |
|
||
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.123616 |
|
||
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.074414 |
|
||
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | -0.058723 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9636
|
||
|
||
Printed all single excitations greater than 0.193537
|
||
|
||
Printed all double excitations greater than 0.050434
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7341 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.2267 %
|
||
|
||
Double Excitation Contribution : 12.7733 %
|
||
|
||
||T1||/||T2|| : 2.6132
|
||
|
||
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 | | 0.909959 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.116070 |
|
||
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.155860 |
|
||
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.176589 |
|
||
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.096389 |
|
||
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.089326 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9562
|
||
|
||
Printed all single excitations greater than 0.186791
|
||
|
||
Printed all double excitations greater than 0.071479
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2202 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0383 %
|
||
|
||
Double Excitation Contribution : 6.9617 %
|
||
|
||
||T1||/||T2|| : 3.6557
|
||
|
||
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 | | 0.953243 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.092572 |
|
||
| 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | 0.104913 |
|
||
| 2 1 1 1 | 4 3 2 3 | 9 25 | 681 | -0.057353 |
|
||
| 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | 0.070736 |
|
||
| 1 1 2 1 | 10 2 1 3 | 25 24 | 669 | 0.055298 |
|
||
| 4 3 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.093700 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9738
|
||
|
||
Printed all single excitations greater than 0.192913
|
||
|
||
Printed all double excitations greater than 0.052770
|
||
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= 0.743078
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.372069 10.124523
|
||
2 0.578218 15.734122
|
||
3 0.743079 20.220209
|
||
|
||
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -112.258617329755737
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1245 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6411 %
|
||
|
||
Double Excitation Contribution : 6.3589 %
|
||
|
||
||T1||/||T2|| : 3.8374
|
||
|
||
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 | | 0.943955 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.050982 |
|
||
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.053639 |
|
||
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.060359 |
|
||
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.064470 |
|
||
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.123614 |
|
||
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.074413 |
|
||
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | -0.058722 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9636
|
||
|
||
Printed all single excitations greater than 0.193537
|
||
|
||
Printed all double excitations greater than 0.050434
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7341 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.2267 %
|
||
|
||
Double Excitation Contribution : 12.7733 %
|
||
|
||
||T1||/||T2|| : 2.6132
|
||
|
||
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 | | 0.909956 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.116069 |
|
||
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.155858 |
|
||
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.176592 |
|
||
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.096390 |
|
||
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.089327 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9562
|
||
|
||
Printed all single excitations greater than 0.186790
|
||
|
||
Printed all double excitations greater than 0.071480
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2202 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0383 %
|
||
|
||
Double Excitation Contribution : 6.9617 %
|
||
|
||
||T1||/||T2|| : 3.6557
|
||
|
||
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 | | 0.953243 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.092572 |
|
||
| 2 1 1 1 | 2 3 2 3 | 7 25 | 679 | 0.104913 |
|
||
| 2 1 1 1 | 4 3 2 3 | 9 25 | 681 | -0.057353 |
|
||
| 2 1 1 1 | 2 3 3 3 | 12 25 | 684 | 0.070736 |
|
||
| 1 1 2 1 | 10 2 1 3 | 25 24 | 669 | 0.055298 |
|
||
| 4 3 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.093700 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9738
|
||
|
||
Printed all single excitations greater than 0.192913
|
||
|
||
Printed all double excitations greater than 0.052770
|
||
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= 0.578218
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.372547 10.137528
|
||
2 0.578468 15.740907
|
||
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= 0.578468
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.372547 10.137511
|
||
2 0.578468 15.740903
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -112.423228815188381
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1375 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6942 %
|
||
|
||
Double Excitation Contribution : 6.3058 %
|
||
|
||
||T1||/||T2|| : 3.8547
|
||
|
||
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 | | 0.944072 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.050529 |
|
||
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.053516 |
|
||
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.060268 |
|
||
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.064067 |
|
||
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.122969 |
|
||
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.074015 |
|
||
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | -0.058296 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9635
|
||
|
||
Printed all single excitations greater than 0.193592
|
||
|
||
Printed all double excitations greater than 0.050223
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7409 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.5169 %
|
||
|
||
Double Excitation Contribution : 12.4831 %
|
||
|
||
||T1||/||T2|| : 2.6478
|
||
|
||
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 | | 0.911351 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.113606 |
|
||
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.153175 |
|
||
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.174696 |
|
||
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | 0.095076 |
|
||
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | 0.088359 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9562
|
||
|
||
Printed all single excitations greater than 0.187101
|
||
|
||
Printed all double excitations greater than 0.070663
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.372547
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.373068 10.151688
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.373068
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.373067 10.151658
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -112.628629784003508
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1517 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7535 %
|
||
|
||
Double Excitation Contribution : 6.2465 %
|
||
|
||
||T1||/||T2|| : 3.8742
|
||
|
||
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 | | 0.944217 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.050058 |
|
||
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.053368 |
|
||
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.060168 |
|
||
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.063606 |
|
||
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.122250 |
|
||
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.073585 |
|
||
| 2 1 3 3 | 4 3 1 1 | 15 20 | 1523 | -0.057792 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9635
|
||
|
||
Printed all single excitations greater than 0.193653
|
||
|
||
Printed all double excitations greater than 0.049986
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.717376
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2785044044 7.5784903517
|
||
2 0.5282486371 14.3743766212
|
||
3 0.7086985159 19.2846676043
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -112.723191951757116
|
||
@@ 2 2 -112.473447719084064
|
||
@@ 2 3 -112.292997840266764
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5785 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9748 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1615 % / 0.8636 %
|
||
|
||
||T1||/||T2|| : 9.8257
|
||
|
||
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 | | 0.973039 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.027986 |
|
||
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | -0.021610 |
|
||
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.043580 |
|
||
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.031474 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9752
|
||
|
||
|
||
Printed all single excitations greater than 0.198972
|
||
|
||
|
||
Printed all double excitations greater than 0.020250
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3744 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6442 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4691 % / 1.8868 %
|
||
|
||
||T1||/||T2|| : 6.4380
|
||
|
||
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 | | 0.963387 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.043880 |
|
||
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.064681 |
|
||
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.053445 |
|
||
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.042338 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9690
|
||
|
||
|
||
Printed all single excitations greater than 0.197630
|
||
|
||
|
||
Printed all double excitations greater than 0.030697
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2847 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 58.2318 %
|
||
|
||
Double Excitation Contribution (+/-): 6.7845 % / 34.9837 %
|
||
|
||
||T1||/||T2|| : 1.1807
|
||
|
||
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 | | 0.686655 |
|
||
| 2 1 | 2 3 | 12 | | 0.281293 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.338223 |
|
||
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.244812 |
|
||
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.428301 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9531
|
||
|
||
|
||
Printed all single excitations greater than 0.152619
|
||
|
||
|
||
Printed all double excitations greater than 0.129257
|
||
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= 0.708699
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.278526 7.579070
|
||
2 0.528248 14.374346
|
||
3 0.708812 19.287747
|
||
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= 0.708812
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.278525 7.579063
|
||
2 0.528248 14.374360
|
||
3 0.708811 19.287727
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -112.292885419993610
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5791 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9749 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1615 % / 0.8636 %
|
||
|
||
||T1||/||T2|| : 9.8263
|
||
|
||
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 | | 0.973039 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.027986 |
|
||
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | -0.021605 |
|
||
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.043580 |
|
||
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.031464 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9752
|
||
|
||
|
||
Printed all single excitations greater than 0.198972
|
||
|
||
|
||
Printed all double excitations greater than 0.020249
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3744 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6467 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4684 % / 1.8848 %
|
||
|
||
||T1||/||T2|| : 6.4416
|
||
|
||
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 | | 0.963402 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.043838 |
|
||
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.064629 |
|
||
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.053405 |
|
||
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.042320 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9690
|
||
|
||
|
||
Printed all single excitations greater than 0.197633
|
||
|
||
|
||
Printed all double excitations greater than 0.030681
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2877 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 58.7804 %
|
||
|
||
Double Excitation Contribution (+/-): 6.6893 % / 34.5304 %
|
||
|
||
||T1||/||T2|| : 1.1942
|
||
|
||
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 | | 0.690335 |
|
||
| 2 1 | 2 3 | 12 | | 0.282277 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.336087 |
|
||
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.243034 |
|
||
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.425288 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9535
|
||
|
||
|
||
Printed all single excitations greater than 0.153337
|
||
|
||
|
||
Printed all double excitations greater than 0.128405
|
||
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= 0.528248
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.279027 7.592711
|
||
2 0.528219 14.373557
|
||
|
||
Converged root to diff. 0.000029 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -112.473477831407450
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5927 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9829 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1604 % / 0.8567 %
|
||
|
||
||T1||/||T2|| : 9.8649
|
||
|
||
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 | | 0.973022 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.027918 |
|
||
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | -0.021487 |
|
||
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.043297 |
|
||
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.031234 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
|
||
Printed all single excitations greater than 0.198980
|
||
|
||
|
||
Printed all double excitations greater than 0.020171
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3736 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7078 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4548 % / 1.8374 %
|
||
|
||
||T1||/||T2|| : 6.5289
|
||
|
||
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 | | 0.963756 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.042771 |
|
||
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.063346 |
|
||
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.052370 |
|
||
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.041574 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9691
|
||
|
||
|
||
Printed all single excitations greater than 0.197695
|
||
|
||
|
||
Printed all double excitations greater than 0.030280
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.279027
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.279612 7.608632
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.279612
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.279611 7.608606
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -112.722085228586351
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6086 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9925 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1592 % / 0.8483 %
|
||
|
||
||T1||/||T2|| : 9.9124
|
||
|
||
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 | | 0.972997 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.027852 |
|
||
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | -0.021339 |
|
||
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.042956 |
|
||
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.030903 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
|
||
Printed all single excitations greater than 0.198990
|
||
|
||
|
||
Printed all double excitations greater than 0.020075
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.744704
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3720647380 10.1243965362
|
||
2 0.5782171461 15.7340889203
|
||
3 0.7430776842 20.2201723631
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -112.629631618152729
|
||
@@ 3 2 -112.423479209999456
|
||
@@ 3 3 -112.258618671915968
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1244 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6410 %
|
||
|
||
Double Excitation Contribution : 6.3590 %
|
||
|
||
||T1||/||T2|| : 3.8374
|
||
|
||
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 | | 0.943957 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.064469 |
|
||
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.050982 |
|
||
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.053639 |
|
||
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.060359 |
|
||
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.074414 |
|
||
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.123616 |
|
||
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.058723 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9636
|
||
|
||
Printed all single excitations greater than 0.193537
|
||
|
||
Printed all double excitations greater than 0.050434
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7341 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.2267 %
|
||
|
||
Double Excitation Contribution : 12.7733 %
|
||
|
||
||T1||/||T2|| : 2.6132
|
||
|
||
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 | | 0.909959 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.155860 |
|
||
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.096389 |
|
||
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.116070 |
|
||
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.176589 |
|
||
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.089326 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9562
|
||
|
||
Printed all single excitations greater than 0.186791
|
||
|
||
Printed all double excitations greater than 0.071479
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2202 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0383 %
|
||
|
||
Double Excitation Contribution : 6.9617 %
|
||
|
||
||T1||/||T2|| : 3.6557
|
||
|
||
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 | | 0.953243 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.092572 |
|
||
| 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | 0.070736 |
|
||
| 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | 0.104913 |
|
||
| 4 1 2 1 | 1 6 1 3 | 16 28 | 772 | -0.057353 |
|
||
| 1 1 3 1 | 10 5 1 3 | 27 27 | 755 | 0.055298 |
|
||
| 2 1 3 2 | 4 5 1 1 | 15 20 | 1523 | 0.093700 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9738
|
||
|
||
Printed all single excitations greater than 0.192913
|
||
|
||
Printed all double excitations greater than 0.052770
|
||
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= 0.743078
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.372069 10.124523
|
||
2 0.578218 15.734122
|
||
3 0.743079 20.220209
|
||
|
||
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -112.258617329755737
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1245 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6411 %
|
||
|
||
Double Excitation Contribution : 6.3589 %
|
||
|
||
||T1||/||T2|| : 3.8374
|
||
|
||
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 | | 0.943955 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.064470 |
|
||
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.050982 |
|
||
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.053639 |
|
||
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.060359 |
|
||
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.074413 |
|
||
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.123614 |
|
||
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.058722 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9636
|
||
|
||
Printed all single excitations greater than 0.193537
|
||
|
||
Printed all double excitations greater than 0.050434
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7341 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.2267 %
|
||
|
||
Double Excitation Contribution : 12.7733 %
|
||
|
||
||T1||/||T2|| : 2.6132
|
||
|
||
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 | | 0.909956 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.155858 |
|
||
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.096390 |
|
||
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.116069 |
|
||
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.176592 |
|
||
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.089327 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9562
|
||
|
||
Printed all single excitations greater than 0.186790
|
||
|
||
Printed all double excitations greater than 0.071480
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2202 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0383 %
|
||
|
||
Double Excitation Contribution : 6.9617 %
|
||
|
||
||T1||/||T2|| : 3.6557
|
||
|
||
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 | | 0.953243 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.092572 |
|
||
| 3 1 1 1 | 4 6 2 3 | 9 28 | 765 | 0.070736 |
|
||
| 3 1 1 1 | 4 6 3 3 | 14 28 | 770 | 0.104913 |
|
||
| 4 1 2 1 | 1 6 1 3 | 16 28 | 772 | -0.057353 |
|
||
| 1 1 3 1 | 10 5 1 3 | 27 27 | 755 | 0.055298 |
|
||
| 2 1 3 2 | 4 5 1 1 | 15 20 | 1523 | 0.093700 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9738
|
||
|
||
Printed all single excitations greater than 0.192913
|
||
|
||
Printed all double excitations greater than 0.052770
|
||
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= 0.578218
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.372547 10.137528
|
||
2 0.578468 15.740907
|
||
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= 0.578468
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.372547 10.137511
|
||
2 0.578468 15.740903
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -112.423228815188381
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1375 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6942 %
|
||
|
||
Double Excitation Contribution : 6.3058 %
|
||
|
||
||T1||/||T2|| : 3.8547
|
||
|
||
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 | | 0.944072 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.064067 |
|
||
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.050529 |
|
||
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.053516 |
|
||
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.060268 |
|
||
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.074015 |
|
||
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.122969 |
|
||
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.058296 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9635
|
||
|
||
Printed all single excitations greater than 0.193592
|
||
|
||
Printed all double excitations greater than 0.050223
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7409 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.5169 %
|
||
|
||
Double Excitation Contribution : 12.4831 %
|
||
|
||
||T1||/||T2|| : 2.6478
|
||
|
||
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 | | 0.911351 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.153175 |
|
||
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.095076 |
|
||
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.113606 |
|
||
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.174696 |
|
||
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | 0.088359 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9562
|
||
|
||
Printed all single excitations greater than 0.187101
|
||
|
||
Printed all double excitations greater than 0.070663
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.372547
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.373068 10.151688
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.373068
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.373067 10.151658
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -112.628629784003508
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1517 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7535 %
|
||
|
||
Double Excitation Contribution : 6.2465 %
|
||
|
||
||T1||/||T2|| : 3.8742
|
||
|
||
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 | | 0.944217 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.063606 |
|
||
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.050058 |
|
||
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.053368 |
|
||
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.060168 |
|
||
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.073585 |
|
||
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.122250 |
|
||
| 4 2 1 1 | 1 2 2 3 | 3 12 | 1383 | -0.057792 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9635
|
||
|
||
Printed all single excitations greater than 0.193653
|
||
|
||
Printed all double excitations greater than 0.049986
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.717376
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2785044044 7.5784903517
|
||
2 0.5282486371 14.3743766212
|
||
3 0.7086985159 19.2846676043
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -112.723191951757116
|
||
@@ 3 2 -112.473447719084064
|
||
@@ 3 3 -112.292997840266764
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5785 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9748 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1615 % / 0.8636 %
|
||
|
||
||T1||/||T2|| : 9.8257
|
||
|
||
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 | | 0.973039 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.027986 |
|
||
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.043580 |
|
||
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | 0.021610 |
|
||
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.031474 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9752
|
||
|
||
|
||
Printed all single excitations greater than 0.198972
|
||
|
||
|
||
Printed all double excitations greater than 0.020250
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3744 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6442 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4691 % / 1.8868 %
|
||
|
||
||T1||/||T2|| : 6.4380
|
||
|
||
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 | | 0.963387 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.053445 |
|
||
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.042338 |
|
||
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.064681 |
|
||
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.043880 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9690
|
||
|
||
|
||
Printed all single excitations greater than 0.197630
|
||
|
||
|
||
Printed all double excitations greater than 0.030697
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2847 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 58.2318 %
|
||
|
||
Double Excitation Contribution (+/-): 6.7845 % / 34.9837 %
|
||
|
||
||T1||/||T2|| : 1.1807
|
||
|
||
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 | | 0.686655 |
|
||
| 3 1 | 2 3 | 12 | | 0.281293 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.338223 |
|
||
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.244812 |
|
||
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.428301 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9531
|
||
|
||
|
||
Printed all single excitations greater than 0.152619
|
||
|
||
|
||
Printed all double excitations greater than 0.129257
|
||
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= 0.708699
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.278526 7.579070
|
||
2 0.528248 14.374346
|
||
3 0.708812 19.287747
|
||
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= 0.708812
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.278525 7.579063
|
||
2 0.528248 14.374360
|
||
3 0.708811 19.287727
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -112.292885419993610
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5791 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9749 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1615 % / 0.8636 %
|
||
|
||
||T1||/||T2|| : 9.8263
|
||
|
||
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 | | 0.973039 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.027986 |
|
||
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.043580 |
|
||
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | 0.021605 |
|
||
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.031464 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9752
|
||
|
||
|
||
Printed all single excitations greater than 0.198972
|
||
|
||
|
||
Printed all double excitations greater than 0.020249
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3744 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6467 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4684 % / 1.8848 %
|
||
|
||
||T1||/||T2|| : 6.4416
|
||
|
||
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 | | 0.963402 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.053405 |
|
||
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.042320 |
|
||
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.064629 |
|
||
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.043838 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9690
|
||
|
||
|
||
Printed all single excitations greater than 0.197633
|
||
|
||
|
||
Printed all double excitations greater than 0.030681
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2877 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 58.7804 %
|
||
|
||
Double Excitation Contribution (+/-): 6.6893 % / 34.5304 %
|
||
|
||
||T1||/||T2|| : 1.1942
|
||
|
||
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 | | 0.690335 |
|
||
| 3 1 | 2 3 | 12 | | 0.282277 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 4 6 1 2 | 21 17 | (-) 469 | 0.336087 |
|
||
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.243034 |
|
||
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.425288 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9535
|
||
|
||
|
||
Printed all single excitations greater than 0.153337
|
||
|
||
|
||
Printed all double excitations greater than 0.128405
|
||
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= 0.528248
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.279027 7.592711
|
||
2 0.528219 14.373557
|
||
|
||
Converged root to diff. 0.000029 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -112.473477831407450
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5927 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9829 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1604 % / 0.8567 %
|
||
|
||
||T1||/||T2|| : 9.8649
|
||
|
||
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 | | 0.973022 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.027918 |
|
||
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.043297 |
|
||
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | 0.021487 |
|
||
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.031234 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
|
||
Printed all single excitations greater than 0.198980
|
||
|
||
|
||
Printed all double excitations greater than 0.020171
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3736 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7078 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4548 % / 1.8374 %
|
||
|
||
||T1||/||T2|| : 6.5289
|
||
|
||
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 | | 0.963756 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.052370 |
|
||
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.041574 |
|
||
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.063346 |
|
||
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.042771 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9691
|
||
|
||
|
||
Printed all single excitations greater than 0.197695
|
||
|
||
|
||
Printed all double excitations greater than 0.030280
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.279027
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.279612 7.608632
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.279612
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.279611 7.608606
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -112.722085228586351
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6086 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9925 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1592 % / 0.8483 %
|
||
|
||
||T1||/||T2|| : 9.9124
|
||
|
||
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 | | 0.972997 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.027852 |
|
||
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.042956 |
|
||
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | 0.021339 |
|
||
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.030903 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
|
||
Printed all single excitations greater than 0.198990
|
||
|
||
|
||
Printed all double excitations greater than 0.020075
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.839159
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4811919322 13.0938985460
|
||
2 0.4845257041 13.1846150950
|
||
3 0.7581654870 20.6307323618
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -112.520504423928926
|
||
@@ 4 2 -112.517170651991307
|
||
@@ 4 3 -112.243530869124413
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0939 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3590 %
|
||
|
||
Double Excitation Contribution : 4.6410 %
|
||
|
||
||T1||/||T2|| : 4.5329
|
||
|
||
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 | | 0.676471 |
|
||
| 3 2 | 1 1 | 7 | | -0.676471 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.072966 |
|
||
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.072966 |
|
||
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.072966 |
|
||
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.072966 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9677
|
||
|
||
Printed all single excitations greater than 0.195304
|
||
|
||
Printed all double excitations greater than 0.043086
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1846 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.1643 %
|
||
|
||
Double Excitation Contribution : 7.8357 %
|
||
|
||
||T1||/||T2|| : 3.4296
|
||
|
||
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 | | 0.666396 |
|
||
| 3 2 | 1 1 | 7 | | 0.666396 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.141556 |
|
||
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.087987 |
|
||
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.076802 |
|
||
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.076802 |
|
||
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.087987 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9672
|
||
|
||
Printed all single excitations greater than 0.192004
|
||
|
||
Printed all double excitations greater than 0.055985
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6307 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.3357 %
|
||
|
||
Double Excitation Contribution : 97.6643 %
|
||
|
||
||T1||/||T2|| : 0.1546
|
||
|
||
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 | | 0.080753 |
|
||
| 3 2 | 1 1 | 7 | | 0.080753 |
|
||
| 4 1 | 1 2 | 3 | | 0.036230 |
|
||
| 4 1 | 1 3 | 5 | | 0.091458 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 2 | 11 6 | 151 | 0.322045 |
|
||
| 3 2 1 1 | 1 1 2 3 | 6 11 | 286 | 0.322045 |
|
||
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.819260 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9494
|
||
|
||
Printed all single excitations greater than 0.030566
|
||
|
||
Printed all double excitations greater than 0.197651
|
||
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= 0.758165
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.481293 13.096655
|
||
2 0.484719 13.189866
|
||
3 0.760424 20.692187
|
||
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= 0.760424
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.481291 13.096582
|
||
2 0.484714 13.189730
|
||
3 0.760363 20.690528
|
||
|
||
Converged root to diff. 0.000061 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -112.241333425349012
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0966 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3856 %
|
||
|
||
Double Excitation Contribution : 4.6144 %
|
||
|
||
||T1||/||T2|| : 4.5466
|
||
|
||
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 | | 0.676563 |
|
||
| 3 2 | 1 1 | 7 | | -0.676563 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.072624 |
|
||
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.072624 |
|
||
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.072624 |
|
||
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.072624 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9678
|
||
|
||
Printed all single excitations greater than 0.195331
|
||
|
||
Printed all double excitations greater than 0.042962
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1897 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.2252 %
|
||
|
||
Double Excitation Contribution : 7.7748 %
|
||
|
||
||T1||/||T2|| : 3.4441
|
||
|
||
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 | | 0.666613 |
|
||
| 3 2 | 1 1 | 7 | | 0.666613 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.140431 |
|
||
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.087638 |
|
||
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.076560 |
|
||
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.076560 |
|
||
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.087638 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9672
|
||
|
||
Printed all single excitations greater than 0.192068
|
||
|
||
Printed all double excitations greater than 0.055767
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6905 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.3071 %
|
||
|
||
Double Excitation Contribution : 97.6929 %
|
||
|
||
||T1||/||T2|| : 0.1537
|
||
|
||
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 | | 0.079629 |
|
||
| 3 2 | 1 1 | 7 | | 0.079629 |
|
||
| 4 1 | 1 2 | 3 | | 0.036390 |
|
||
| 4 1 | 1 3 | 5 | | 0.091900 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 2 | 11 6 | 151 | 0.322226 |
|
||
| 3 2 1 1 | 1 1 2 3 | 6 11 | 286 | 0.322226 |
|
||
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.818911 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9491
|
||
|
||
Printed all single excitations greater than 0.030378
|
||
|
||
Printed all double excitations greater than 0.197679
|
||
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= 0.484714
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.481612 13.105333
|
||
2 0.485284 13.205259
|
||
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= 0.485284
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.481612 13.105317
|
||
2 0.485283 13.205231
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -112.516413022839544
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1053 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4654 %
|
||
|
||
Double Excitation Contribution : 4.5346 %
|
||
|
||
||T1||/||T2|| : 4.5883
|
||
|
||
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 | | 0.676840 |
|
||
| 3 2 | 1 1 | 7 | | -0.676840 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.071596 |
|
||
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.071596 |
|
||
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.071596 |
|
||
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.071596 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9678
|
||
|
||
Printed all single excitations greater than 0.195413
|
||
|
||
Printed all double excitations greater than 0.042589
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2052 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4014 %
|
||
|
||
Double Excitation Contribution : 7.5986 %
|
||
|
||
||T1||/||T2|| : 3.4872
|
||
|
||
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 | | 0.667241 |
|
||
| 3 2 | 1 1 | 7 | | 0.667241 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.137123 |
|
||
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.086659 |
|
||
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.075874 |
|
||
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.075874 |
|
||
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.086659 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9673
|
||
|
||
Printed all single excitations greater than 0.192251
|
||
|
||
Printed all double excitations greater than 0.055131
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.481612
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.481615 13.105419
|
||
|
||
Converged root to diff. -0.000004 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -112.520081061333528
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1054 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4654 %
|
||
|
||
Double Excitation Contribution : 4.5346 %
|
||
|
||
||T1||/||T2|| : 4.5883
|
||
|
||
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 | | 0.676840 |
|
||
| 3 2 | 1 1 | 7 | | -0.676840 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.071596 |
|
||
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.071596 |
|
||
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.071596 |
|
||
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.071596 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9678
|
||
|
||
Printed all single excitations greater than 0.195413
|
||
|
||
Printed all double excitations greater than 0.042589
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.798312
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4505055481 12.2588795585
|
||
2 0.4710181519 12.8170559016
|
||
3 0.7147478364 19.4492779899
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -112.551190808018859
|
||
@@ 4 2 -112.530678204219583
|
||
@@ 4 3 -112.286948519718877
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2589 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8896 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1498 % / 0.9605 %
|
||
|
||
||T1||/||T2|| : 9.4372
|
||
|
||
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 | | 0.686050 |
|
||
| 3 2 | 1 1 | 7 | | 0.686050 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.034241 |
|
||
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.025796 |
|
||
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | -0.025796 |
|
||
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.034241 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9721
|
||
|
||
|
||
Printed all single excitations greater than 0.198887
|
||
|
||
|
||
Printed all double excitations greater than 0.021075
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8171 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8910 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1795 % / 1.9295 %
|
||
|
||
||T1||/||T2|| : 6.8130
|
||
|
||
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 | | -0.685340 |
|
||
| 3 2 | 1 1 | 7 | | 0.685340 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.075704 |
|
||
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.042461 |
|
||
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.042461 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9740
|
||
|
||
|
||
Printed all single excitations greater than 0.197880
|
||
|
||
|
||
Printed all double excitations greater than 0.029045
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4493 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.0886 %
|
||
|
||
Double Excitation Contribution (+/-): 7.7325 % / 87.1789 %
|
||
|
||
||T1||/||T2|| : 0.2315
|
||
|
||
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 | | -0.154278 |
|
||
| 3 2 | 1 1 | 7 | | 0.154278 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 2 | 11 6 | (-) 151 | -0.330889 |
|
||
| 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | 0.255532 |
|
||
| 3 2 1 1 | 1 1 2 3 | 6 11 | (-) 286 | -0.330889 |
|
||
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.745491 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9421
|
||
|
||
|
||
Printed all single excitations greater than 0.045116
|
||
|
||
|
||
Printed all double excitations greater than 0.194845
|
||
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= 0.714748
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.450556 12.260249
|
||
2 0.471206 12.822172
|
||
3 0.717091 19.513037
|
||
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= 0.717091
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.450557 12.260275
|
||
2 0.471205 12.822138
|
||
3 0.717027 19.511301
|
||
|
||
Converged root to diff. 0.000064 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -112.284669207269332
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2603 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8957 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1494 % / 0.9549 %
|
||
|
||
||T1||/||T2|| : 9.4633
|
||
|
||
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 | | 0.686067 |
|
||
| 3 2 | 1 1 | 7 | | 0.686067 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.034077 |
|
||
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.025635 |
|
||
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | -0.025635 |
|
||
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.034077 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9721
|
||
|
||
|
||
Printed all single excitations greater than 0.198893
|
||
|
||
|
||
Printed all double excitations greater than 0.021017
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8221 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9097 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1789 % / 1.9114 %
|
||
|
||
||T1||/||T2|| : 6.8440
|
||
|
||
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 | | -0.685404 |
|
||
| 3 2 | 1 1 | 7 | | 0.685404 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.075047 |
|
||
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.042261 |
|
||
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.042261 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9740
|
||
|
||
|
||
Printed all single excitations greater than 0.197899
|
||
|
||
|
||
Printed all double excitations greater than 0.028916
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5113 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.9526 %
|
||
|
||
Double Excitation Contribution (+/-): 7.7294 % / 87.3180 %
|
||
|
||
||T1||/||T2|| : 0.2283
|
||
|
||
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 | | -0.152226 |
|
||
| 3 2 | 1 1 | 7 | | 0.152226 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 2 | 11 6 | (-) 151 | -0.330886 |
|
||
| 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | 0.255449 |
|
||
| 3 2 1 1 | 1 1 2 3 | 6 11 | (-) 286 | -0.330886 |
|
||
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.745990 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9418
|
||
|
||
|
||
Printed all single excitations greater than 0.044509
|
||
|
||
|
||
Printed all double excitations greater than 0.194984
|
||
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= 0.471205
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.450699 12.264135
|
||
2 0.471698 12.835564
|
||
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= 0.471698
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.450699 12.264139
|
||
2 0.471698 12.835561
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -112.529998161937002
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2641 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9114 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1485 % / 0.9400 %
|
||
|
||
||T1||/||T2|| : 9.5323
|
||
|
||
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 | | 0.686111 |
|
||
| 3 2 | 1 1 | 7 | | 0.686111 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.033616 |
|
||
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.025236 |
|
||
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | -0.025236 |
|
||
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.033616 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9721
|
||
|
||
|
||
Printed all single excitations greater than 0.198908
|
||
|
||
|
||
Printed all double excitations greater than 0.020867
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8356 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9585 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1774 % / 1.8641 %
|
||
|
||
||T1||/||T2|| : 6.9270
|
||
|
||
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 | | -0.685558 |
|
||
| 3 2 | 1 1 | 7 | | 0.685558 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.073291 |
|
||
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.041739 |
|
||
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.041739 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9741
|
||
|
||
|
||
Printed all single excitations greater than 0.197948
|
||
|
||
|
||
Printed all double excitations greater than 0.028576
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.450699
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.450693 12.263969
|
||
|
||
Converged root to diff. 0.000006 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -112.551003757622468
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2640 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9114 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1485 % / 0.9400 %
|
||
|
||
||T1||/||T2|| : 9.5323
|
||
|
||
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 | | 0.686111 |
|
||
| 3 2 | 1 1 | 7 | | 0.686111 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.033616 |
|
||
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.025236 |
|
||
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | -0.025236 |
|
||
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.033616 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9721
|
||
|
||
|
||
Printed all single excitations greater than 0.198908
|
||
|
||
|
||
Printed all double excitations greater than 0.020867
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -112.7121927565
|
||
Total MP2 energy: -112.9821192344
|
||
Total CC2 energy: -112.9859068381
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.5003766 | 13.61594 | 109819.966 | 97.62 |
|
||
| ^1A1 | 2 | 0.5852479 | 15.92541 | 128447.066 | 96.67 |
|
||
| ^1A1 | 3 | 0.6600400 | 17.96060 | 144862.031 | 96.28 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.4208511 | 11.45194 | 92366.143 | 99.36 |
|
||
| ^3A1 | 2 | 0.4570211 | 12.43618 | 100304.531 | 99.28 |
|
||
| ^3A1 | 3 | 0.5572980 | 15.16485 | 122312.777 | 99.10 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.3795863 | 10.32907 | 83309.568 | 96.83 |
|
||
| ^1B1 | 2 | 0.5843655 | 15.90139 | 128253.397 | 94.52 |
|
||
| ^1B1 | 3 | 0.7514951 | 20.44922 | 164934.100 | 96.77 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.2818232 | 7.66880 | 61853.039 | 99.42 |
|
||
| ^3B1 | 2 | 0.5269328 | 14.33857 | 115648.372 | 98.50 |
|
||
| ^3B1 | 3 | 0.7245933 | 19.71719 | 159029.853 | 99.08 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.3795863 | 10.32907 | 83309.568 | 96.83 |
|
||
| ^1B2 | 2 | 0.5843655 | 15.90139 | 128253.397 | 94.52 |
|
||
| ^1B2 | 3 | 0.7514951 | 20.44922 | 164934.100 | 96.77 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.2818232 | 7.66880 | 61853.039 | 99.42 |
|
||
| ^3B2 | 2 | 0.5269328 | 14.33857 | 115648.372 | 98.50 |
|
||
| ^3B2 | 3 | 0.7245933 | 19.71719 | 159029.853 | 99.08 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.4888900 | 13.30337 | 107298.945 | 97.38 |
|
||
| ^1A2 | 2 | 0.5003757 | 13.61592 | 109819.769 | 96.82 |
|
||
| ^1A2 | 3 | 0.9466054 | 25.75844 | 207755.868 | 95.18 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.4570199 | 12.43615 | 100304.282 | 99.28 |
|
||
| ^3A2 | 2 | 0.4864487 | 13.23694 | 106763.153 | 99.08 |
|
||
| ^3A2 | 3 | 0.9371518 | 25.50120 | 205681.054 | 98.65 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -112.4855302511
|
||
2 ^1A1 -112.4006589364
|
||
3 ^1A1 -112.3258668554
|
||
1 ^3A1 -112.5650557185
|
||
2 ^3A1 -112.5288857622
|
||
3 ^3A1 -112.4286088158
|
||
1 ^1B1 -112.6063205133
|
||
2 ^1B1 -112.4015413577
|
||
3 ^1B1 -112.2344117756
|
||
1 ^3B1 -112.7040836524
|
||
2 ^3B1 -112.4589740783
|
||
3 ^3B1 -112.2613135052
|
||
1 ^1B2 -112.6063205133
|
||
2 ^1B2 -112.4015413577
|
||
3 ^1B2 -112.2344117756
|
||
1 ^3B2 -112.7040836524
|
||
2 ^3B2 -112.4589740783
|
||
3 ^3B2 -112.2613135052
|
||
1 ^1A2 -112.4970168685
|
||
2 ^1A2 -112.4855311470
|
||
3 ^1A2 -112.0393014430
|
||
1 ^3A2 -112.5288868999
|
||
2 ^3A2 -112.4994581159
|
||
3 ^3A2 -112.0487549919
|
||
|
||
|
||
Total SCF energy: -112.7121927565
|
||
Total RSTAR energy: -112.9859068381
|
||
Total CCSD energy: -112.9929703136
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.4866684 | 13.24292 | 106811.357 | 95.48 |
|
||
| ^1A1 | 2 | 0.5826687 | 15.85522 | 127880.997 | 94.50 |
|
||
| ^1A1 | 3 | 0.6628520 | 18.03712 | 145479.205 | 94.34 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.4118539 | 11.20712 | 90391.493 | 99.20 |
|
||
| ^3A1 | 2 | 0.4496862 | 12.23658 | 98694.709 | 99.05 |
|
||
| ^3A1 | 3 | 0.5547430 | 15.09532 | 121752.006 | 98.56 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.3758758 | 10.22810 | 82495.203 | 94.67 |
|
||
| ^1B1 | 2 | 0.5818197 | 15.83212 | 127694.657 | 91.24 |
|
||
| ^1B1 | 3 | 0.7447038 | 20.26442 | 163443.599 | 94.92 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.2816812 | 7.66494 | 61821.886 | 99.13 |
|
||
| ^3B1 | 2 | 0.5276450 | 14.35795 | 115804.686 | 98.34 |
|
||
| ^3B1 | 3 | 0.7173764 | 19.52080 | 157445.917 | 98.43 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.3758758 | 10.22810 | 82495.203 | 94.67 |
|
||
| ^1B2 | 2 | 0.5818197 | 15.83212 | 127694.657 | 91.24 |
|
||
| ^1B2 | 3 | 0.7447038 | 20.26442 | 163443.599 | 94.92 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.2816812 | 7.66494 | 61821.886 | 99.13 |
|
||
| ^3B2 | 2 | 0.5276450 | 14.35795 | 115804.686 | 98.34 |
|
||
| ^3B2 | 3 | 0.7173764 | 19.52080 | 157445.917 | 98.43 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.4819670 | 13.11499 | 105779.525 | 96.09 |
|
||
| ^1A2 | 2 | 0.4866681 | 13.24291 | 106811.292 | 93.61 |
|
||
| ^1A2 | 3 | 0.8391593 | 22.83468 | 184174.165 | 2.19 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.4496880 | 12.23663 | 98695.097 | 99.05 |
|
||
| ^3A2 | 2 | 0.4730823 | 12.87323 | 103829.571 | 98.33 |
|
||
| ^3A2 | 3 | 0.7983120 | 21.72318 | 175209.238 | 2.90 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -112.5063019583
|
||
2 ^1A1 -112.4103016144
|
||
3 ^1A1 -112.3301182788
|
||
1 ^3A1 -112.5811163649
|
||
2 ^3A1 -112.5432841261
|
||
3 ^3A1 -112.4382273537
|
||
1 ^1B1 -112.6170945088
|
||
2 ^1B1 -112.4111506416
|
||
3 ^1B1 -112.2482664741
|
||
1 ^3B1 -112.7112890745
|
||
2 ^3B1 -112.4653253356
|
||
3 ^3B1 -112.2755939245
|
||
1 ^1B2 -112.6170945088
|
||
2 ^1B2 -112.4111506416
|
||
3 ^1B2 -112.2482664741
|
||
1 ^3B2 -112.7112890745
|
||
2 ^3B2 -112.4653253356
|
||
3 ^3B2 -112.2755939245
|
||
1 ^1A2 -112.5110033301
|
||
2 ^1A2 -112.5063022529
|
||
3 ^1A2 -112.1538110635
|
||
1 ^3A2 -112.5432823584
|
||
2 ^3A2 -112.5198879761
|
||
3 ^3A2 -112.1946582786
|
||
|
||
|
||
Total SCF energy: -112.7121927565
|
||
Total RSTAR energy: -112.9929703136
|
||
Total CC3 energy: -113.0016963561
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.4852845 | 13.20526 | 106507.631 | 94.72 |
|
||
| ^1A1 | 2 | 0.5779592 | 15.72707 | 126847.373 | 93.58 |
|
||
| ^1A1 | 3 | 0.6573800 | 17.88822 | 144278.238 | 92.61 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.4139197 | 11.26333 | 90844.869 | 99.10 |
|
||
| ^3A1 | 2 | 0.4507098 | 12.26444 | 98919.357 | 98.91 |
|
||
| ^3A1 | 3 | 0.5496146 | 14.95577 | 120626.461 | 98.32 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.3730666 | 10.15166 | 81878.648 | 93.75 |
|
||
| ^1B1 | 2 | 0.5784675 | 15.74090 | 126958.949 | 87.52 |
|
||
| ^1B1 | 3 | 0.7430790 | 20.22021 | 163086.994 | 93.04 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.2796111 | 7.60861 | 61367.549 | 98.99 |
|
||
| ^3B1 | 2 | 0.5282185 | 14.37356 | 115930.565 | 97.71 |
|
||
| ^3B1 | 3 | 0.7088109 | 19.28773 | 155566.017 | 58.78 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.3730666 | 10.15166 | 81878.648 | 93.75 |
|
||
| ^1B2 | 2 | 0.5784675 | 15.74090 | 126958.949 | 87.52 |
|
||
| ^1B2 | 3 | 0.7430790 | 20.22021 | 163086.994 | 93.04 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.2796111 | 7.60861 | 61367.549 | 98.99 |
|
||
| ^3B2 | 2 | 0.5282185 | 14.37356 | 115930.565 | 97.71 |
|
||
| ^3B2 | 3 | 0.7088109 | 19.28773 | 155566.017 | 58.78 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.4816153 | 13.10542 | 105702.338 | 95.47 |
|
||
| ^1A2 | 2 | 0.4852833 | 13.20523 | 106507.380 | 92.40 |
|
||
| ^1A2 | 3 | 0.7603629 | 20.69053 | 166880.372 | 2.31 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.4506926 | 12.26397 | 98915.591 | 98.91 |
|
||
| ^3A2 | 2 | 0.4716982 | 12.83556 | 103525.786 | 97.96 |
|
||
| ^3A2 | 3 | 0.7170271 | 19.51130 | 157369.268 | 4.95 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -112.5164118793
|
||
2 ^1A1 -112.4237371929
|
||
3 ^1A1 -112.3443163291
|
||
1 ^3A1 -112.5877766725
|
||
2 ^3A1 -112.5509866002
|
||
3 ^3A1 -112.4520817536
|
||
1 ^1B1 -112.6286297840
|
||
2 ^1B1 -112.4232288152
|
||
3 ^1B1 -112.2586173298
|
||
1 ^3B1 -112.7220852286
|
||
2 ^3B1 -112.4734778314
|
||
3 ^3B1 -112.2928854200
|
||
1 ^1B2 -112.6286297840
|
||
2 ^1B2 -112.4232288152
|
||
3 ^1B2 -112.2586173298
|
||
1 ^3B2 -112.7220852286
|
||
2 ^3B2 -112.4734778314
|
||
3 ^3B2 -112.2928854200
|
||
1 ^1A2 -112.5200810613
|
||
2 ^1A2 -112.5164130228
|
||
3 ^1A2 -112.2413334253
|
||
1 ^3A2 -112.5510037576
|
||
2 ^3A2 -112.5299981619
|
||
3 ^3A2 -112.2846692073
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 801.419 117.970
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 14:41:38 2019
|
||
Host name : nazare065.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 13 minutes 22 seconds
|
||
Total wall time used in DALTON: 1 minute 58 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 14:41:38 2019
|
||
Host name : nazare065.cluster
|