8170 lines
327 KiB
Plaintext
8170 lines
327 KiB
Plaintext
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|
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
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( Web site: http://daltonprogram.org )
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----------------------------------------------------------------------------
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NOTE:
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|
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Dalton is an experimental code for the evaluation of molecular
|
||
properties using (MC)SCF, DFT, CI, and CC wave functions.
|
||
The authors accept no responsibility for the performance of
|
||
the code or for the correctness of the results.
|
||
|
||
The code (in whole or part) is provided under a licence and
|
||
is not to be reproduced for further distribution without
|
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the written permission of the authors or their representatives.
|
||
|
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See the home page "http://daltonprogram.org" for further information.
|
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|
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If results obtained with this code are published,
|
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the appropriate citations would be both of:
|
||
|
||
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
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||
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
|
||
P. Dahle, E. K. Dalskov, U. Ekstroem,
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||
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
|
||
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
|
||
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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||
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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||
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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||
P. Joergensen, J. Kauczor, S. Kirpekar,
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||
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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||
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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||
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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||
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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||
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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||
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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||
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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||
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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||
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
|
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O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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||
and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
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||
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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||
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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||
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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||
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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||
Ove Christiansen, Aarhus University, Denmark (CC module)
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Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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||
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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||
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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||
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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||
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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||
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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||
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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||
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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||
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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||
Kasper Hald, Aarhus University, Denmark (CC module)
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Asger Halkier, Aarhus University, Denmark (CC module)
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Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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||
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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||
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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||
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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||
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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||
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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||
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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||
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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||
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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||
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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||
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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||
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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||
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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||
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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||
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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||
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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||
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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||
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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||
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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||
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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||
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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||
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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||
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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||
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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||
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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||
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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||
Anders Osted, Copenhagen University, Denmark (QM/MM)
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||
Martin J. Packer, University of Sheffield, UK (SOPPA)
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||
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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||
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
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||
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
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||
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
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||
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
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||
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
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||
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
|
||
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
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||
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
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||
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
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||
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
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||
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
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||
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
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||
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
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||
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
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||
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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||
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
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||
David P. Tew, University of Bristol, England (CCSD(R12))
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||
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
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||
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
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||
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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--------------------------------------------------------------------------------
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Date and time (Linux) : Wed Oct 9 14:36:53 2019
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Host name : nazare065.cluster
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* Work memory size : 6400000000 = 47.684 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/CO/DZ
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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||
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|
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Compilation information
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||
-----------------------
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||
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Who compiled | blondel-a
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Host | jaws.cluster
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||
System | Linux-3.10.0-862.9.1.el7.x86_64
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||
CMake generator | Unix Makefiles
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||
Processor | x86_64
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||
64-bit integers | ON
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||
MPI | OFF
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||
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/ifort
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||
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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||
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/icc
|
||
C compiler version | icc (ICC) 18.0.3 20180410
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||
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/icpc
|
||
C++ compiler version | icpc (ICC) 18.0.3 20180410
|
||
Static linking | ON
|
||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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||
Git branch | master
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||
Configuration time | 2018-07-26 15:11:23.544354
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|
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|
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Content of the .dal input file
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||
----------------------------------
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**DALTON INPUT
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||
.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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.DEROVL
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.DERHAM
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||
**WAVE FUNCTIONS
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||
.CC
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||
*CC INP
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||
.CC2
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||
.CCSD
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||
.CC3
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*CCEXCI
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||
.NCCEXCI
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||
3 3 3 3
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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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*******************************************************************
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*********** Output from DALTON general input processing ***********
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*******************************************************************
|
||
|
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--------------------------------------------------------------------------------
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Overall default print level: 0
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Print level for DALTON.STAT: 1
|
||
|
||
HERMIT 1- and 2-electron integral sections will be executed
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||
"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
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||
--------------------------------------------------------------------------------
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|
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|
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****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: CO/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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Atomic type no. 1
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--------------------
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Nuclear charge: 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
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|
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@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
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||
|
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* The point group was generated by:
|
||
|
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Reflection in the yz-plane
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||
Reflection in the xz-plane
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||
|
||
* Group multiplication table
|
||
|
||
| E C2z Oxz Oyz
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||
-----+--------------------
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||
E | E C2z Oxz Oyz
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||
C2z | C2z E Oyz Oxz
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||
Oxz | Oxz Oyz E C2z
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||
Oyz | Oyz Oxz C2z E
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||
|
||
* Character table
|
||
|
||
| E C2z Oxz Oyz
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||
-----+--------------------
|
||
A1 | 1 1 1 1
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||
B1 | 1 -1 1 -1
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||
B2 | 1 -1 -1 1
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||
A2 | 1 1 -1 -1
|
||
|
||
* Direct product table
|
||
|
||
| A1 B1 B2 A2
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||
-----+--------------------
|
||
A1 | A1 B1 B2 A2
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||
B1 | B1 A1 A2 B2
|
||
B2 | B2 A2 A1 B1
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||
A2 | A2 B2 B1 A1
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
C 12.000000
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||
O 15.994915
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||
|
||
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: 0.08 seconds
|
||
Total wall time used in HERMIT: 0.04 seconds
|
||
|
||
|
||
.----------------------------------.
|
||
| End of Integral Section (HERMIT) |
|
||
`----------------------------------'
|
||
|
||
|
||
|
||
.--------------------------------------------.
|
||
| Starting in Wave Function Section (SIRIUS) |
|
||
`--------------------------------------------'
|
||
|
||
NCCEXCI for singlet: 3 3 3 3
|
||
NCCEXCI for triplet: 3 3 3 3
|
||
|
||
*** Output from Huckel module :
|
||
|
||
Using EWMO model: T
|
||
Using EHT model: F
|
||
Number of Huckel orbitals each symmetry: 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 14:36:53 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
|
||
-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 : 0.035 0.009
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- 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 14:36:53 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 : 0.08 seconds
|
||
Total wall time used in SIRIUS : 0.02 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 14:36:53 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 *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 65
|
||
Number of t2 amplitudes : 3837
|
||
Total number of amplitudes in ccsd : 3902
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -112.9891758639488017
|
||
Iter. 1: Coupled cluster CC2 energy : -112.9889581135627594
|
||
Iter. 2: Coupled cluster CC2 energy : -112.9922974635868940
|
||
Iter. 3: Coupled cluster CC2 energy : -112.9930447085156260
|
||
Iter. 4: Coupled cluster CC2 energy : -112.9929945450834339
|
||
Iter. 5: Coupled cluster CC2 energy : -112.9929906224401890
|
||
Iter. 6: Coupled cluster CC2 energy : -112.9929918098638950
|
||
Iter. 7: Coupled cluster CC2 energy : -112.9929916851148448
|
||
Iter. 8: Coupled cluster CC2 energy : -112.9929916426545020
|
||
Iter. 9: Coupled cluster CC2 energy : -112.9929916490243755
|
||
|
||
CC2 energy converged to within 0.10D-07 is -112.992991649024
|
||
Final 2-norm of the CC vector function: 3.24694057D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -112.7121927565
|
||
|
||
Total MP2 energy: -112.9891758639
|
||
|
||
Total CC2 energy: -112.9929916490
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 3902
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 61
|
||
Start vector guessed from diagonal
|
||
... selected element no. 56
|
||
Start vector guessed from diagonal
|
||
... selected element no. 45
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5003492850 13.6151966338
|
||
2 0.5852375261 15.9251231780
|
||
3 0.6599620185 17.9584800491
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -112.492642364007139
|
||
@@ 1 2 -112.407754122881826
|
||
@@ 1 3 -112.333029630535094
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6152 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6189 %
|
||
|
||
Double Excitation Contribution : 2.3811 %
|
||
|
||
||T1||/||T2|| : 6.4029
|
||
|
||
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 | 56 | | -0.687011 |
|
||
| 3 3 | 1 1 | 61 | | 0.687011 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.054878 |
|
||
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.054878 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
Printed all single excitations greater than 0.197605
|
||
|
||
Printed all double excitations greater than 0.030862
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9251 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6707 %
|
||
|
||
Double Excitation Contribution : 3.3293 %
|
||
|
||
||T1||/||T2|| : 5.3886
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 45 | | 0.921120 |
|
||
| 2 2 | 1 1 | 56 | | 0.237857 |
|
||
| 3 3 | 1 1 | 61 | | 0.237857 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.086239 |
|
||
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.059205 |
|
||
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.046428 |
|
||
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.059205 |
|
||
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.046428 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9901
|
||
|
||
Printed all single excitations greater than 0.196643
|
||
|
||
Printed all double excitations greater than 0.036493
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9585 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2780 %
|
||
|
||
Double Excitation Contribution : 3.7220 %
|
||
|
||
||T1||/||T2|| : 5.0860
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 45 | | -0.330231 |
|
||
| 2 2 | 1 1 | 56 | | 0.620549 |
|
||
| 3 3 | 1 1 | 61 | | 0.620549 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.060323 |
|
||
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | 0.098363 |
|
||
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.060323 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9467
|
||
|
||
Printed all single excitations greater than 0.196243
|
||
|
||
Printed all double excitations greater than 0.038585
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 7739
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 61
|
||
Start vector guessed from diagonal
|
||
... selected element no. 56
|
||
Start vector guessed from diagonal
|
||
... selected element no. 45
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4208064822 11.4507268655
|
||
2 0.4570134438 12.4359684097
|
||
3 0.5573258583 15.1656080611
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -112.572185166814009
|
||
@@ 1 2 -112.535978205176562
|
||
@@ 1 3 -112.435665790695666
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4507 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3576 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3004 % / 0.3420 %
|
||
|
||
||T1||/||T2|| : 12.4361
|
||
|
||
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 | 56 | | 0.683646 |
|
||
| 3 3 | 1 1 | 61 | | 0.683646 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | 0.035796 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9675
|
||
|
||
|
||
Printed all single excitations greater than 0.199357
|
||
|
||
|
||
Printed all double excitations greater than 0.016030
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4360 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2749 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1655 % / 0.5597 %
|
||
|
||
||T1||/||T2|| : 11.7006
|
||
|
||
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 | 56 | | 0.687934 |
|
||
| 3 3 | 1 1 | 61 | | -0.687934 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.042430 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9738
|
||
|
||
|
||
Printed all single excitations greater than 0.199274
|
||
|
||
|
||
Printed all double excitations greater than 0.017031
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1656 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0997 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2457 % / 0.6546 %
|
||
|
||
||T1||/||T2|| : 10.4919
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 45 | | 0.987960 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.032407 |
|
||
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.027294 |
|
||
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.024162 |
|
||
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.027294 |
|
||
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.024162 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9898
|
||
|
||
|
||
Printed all single excitations greater than 0.199098
|
||
|
||
|
||
Printed all double excitations greater than 0.018976
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3268
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 21
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 26
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3793275703 10.3220282581
|
||
2 0.5837788208 15.8854297871
|
||
3 0.7516059542 20.4522383956
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -112.613664078678838
|
||
@@ 2 2 -112.409212828199074
|
||
@@ 2 3 -112.241385694774507
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3220 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8260 %
|
||
|
||
Double Excitation Contribution : 3.1740 %
|
||
|
||
||T1||/||T2|| : 5.5232
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 21 | | 0.954926 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.050165 |
|
||
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.040208 |
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.040899 |
|
||
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.045282 |
|
||
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.065872 |
|
||
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.049986 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9626
|
||
|
||
Printed all single excitations greater than 0.196800
|
||
|
||
Printed all double excitations greater than 0.035631
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8854 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5235 %
|
||
|
||
Double Excitation Contribution : 5.4765 %
|
||
|
||
||T1||/||T2|| : 4.1545
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | 0.942333 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.111900 |
|
||
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.094017 |
|
||
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.066493 |
|
||
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.050933 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9573
|
||
|
||
Printed all single excitations greater than 0.194446
|
||
|
||
Printed all double excitations greater than 0.046804
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4522 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7676 %
|
||
|
||
Double Excitation Contribution : 3.2324 %
|
||
|
||
||T1||/||T2|| : 5.4715
|
||
|
||
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 | 26 | | 0.974288 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | 0.081702 |
|
||
| 2 1 1 1 | 1 1 3 5 | 11 45 | 1683 | -0.050285 |
|
||
| 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | 0.066060 |
|
||
| 2 1 1 1 | 1 1 4 5 | 16 45 | 1688 | -0.042198 |
|
||
| 1 1 2 1 | 2 11 1 4 | 27 44 | 1661 | -0.038180 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
Printed all single excitations greater than 0.196741
|
||
|
||
Printed all double excitations greater than 0.035958
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6498
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 21
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 26
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2816988810 7.6654164832
|
||
2 0.5265547462 14.3282835058
|
||
3 0.7247422200 19.7212390010
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -112.711292767993442
|
||
@@ 2 2 -112.466436902848542
|
||
@@ 2 3 -112.268249429047700
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6654 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4235 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1483 % / 0.4282 %
|
||
|
||
||T1||/||T2|| : 13.1325
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 21 | | 0.974621 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.019463 |
|
||
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.015700 |
|
||
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.024969 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
|
||
Printed all single excitations greater than 0.199423
|
||
|
||
|
||
Printed all double excitations greater than 0.015185
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3283 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5031 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4460 % / 1.0509 %
|
||
|
||
||T1||/||T2|| : 8.1119
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | 0.970071 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.041640 |
|
||
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.039319 |
|
||
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.048197 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9730
|
||
|
||
|
||
Printed all single excitations greater than 0.198497
|
||
|
||
|
||
Printed all double excitations greater than 0.024470
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7212 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0757 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2598 % / 0.6645 %
|
||
|
||
||T1||/||T2|| : 10.3532
|
||
|
||
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 | 26 | | 0.957281 |
|
||
| 2 1 | 2 5 | 22 | | 0.230248 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 4 1 2 5 | 9 45 | (-) 1681 | -0.035123 |
|
||
| 2 1 1 1 | 1 1 3 5 | 11 45 | (-) 1683 | 0.021578 |
|
||
| 2 1 1 1 | 4 1 3 5 | 14 45 | (+) 1686 | 0.026553 |
|
||
| 2 1 1 1 | 4 1 3 5 | 14 45 | (-) 1686 | -0.031418 |
|
||
| 2 1 1 1 | 1 1 4 5 | 16 45 | (-) 1688 | 0.020297 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
|
||
Printed all single excitations greater than 0.199074
|
||
|
||
|
||
Printed all double excitations greater than 0.019228
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3268
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 21
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 28
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3793275703 10.3220282581
|
||
2 0.5837788208 15.8854297871
|
||
3 0.7516059542 20.4522383956
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -112.613664078678838
|
||
@@ 3 2 -112.409212828199074
|
||
@@ 3 3 -112.241385694774507
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3220 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8260 %
|
||
|
||
Double Excitation Contribution : 3.1740 %
|
||
|
||
||T1||/||T2|| : 5.5232
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 21 | | 0.954926 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.040208 |
|
||
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.050165 |
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.040899 |
|
||
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.045282 |
|
||
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.049986 |
|
||
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.065872 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9626
|
||
|
||
Printed all single excitations greater than 0.196800
|
||
|
||
Printed all double excitations greater than 0.035631
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8854 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5235 %
|
||
|
||
Double Excitation Contribution : 5.4765 %
|
||
|
||
||T1||/||T2|| : 4.1545
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | 0.942333 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.094017 |
|
||
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.111900 |
|
||
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.050933 |
|
||
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.066493 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9573
|
||
|
||
Printed all single excitations greater than 0.194446
|
||
|
||
Printed all double excitations greater than 0.046804
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4522 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7676 %
|
||
|
||
Double Excitation Contribution : 3.2324 %
|
||
|
||
||T1||/||T2|| : 5.4715
|
||
|
||
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 | 28 | | 0.974288 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 4 1 5 | 5 48 | 1791 | -0.038180 |
|
||
| 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | 0.066060 |
|
||
| 4 1 2 1 | 2 4 1 5 | 27 48 | 1813 | -0.042198 |
|
||
| 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | 0.081702 |
|
||
| 1 1 3 1 | 5 4 1 5 | 32 48 | 1818 | -0.050285 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
Printed all single excitations greater than 0.196741
|
||
|
||
Printed all double excitations greater than 0.035958
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6498
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 21
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 28
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2816988810 7.6654164832
|
||
2 0.5265547462 14.3282835058
|
||
3 0.7247422200 19.7212390010
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -112.711292767993442
|
||
@@ 3 2 -112.466436902848542
|
||
@@ 3 3 -112.268249429047700
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6654 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4235 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1483 % / 0.4282 %
|
||
|
||
||T1||/||T2|| : 13.1325
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 21 | | 0.974621 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.019463 |
|
||
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.024969 |
|
||
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.015700 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
|
||
Printed all single excitations greater than 0.199423
|
||
|
||
|
||
Printed all double excitations greater than 0.015185
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3283 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5031 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4460 % / 1.0509 %
|
||
|
||
||T1||/||T2|| : 8.1119
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | 0.970071 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.048197 |
|
||
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.041640 |
|
||
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.039319 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9730
|
||
|
||
|
||
Printed all single excitations greater than 0.198497
|
||
|
||
|
||
Printed all double excitations greater than 0.024470
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7212 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0757 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2598 % / 0.6645 %
|
||
|
||
||T1||/||T2|| : 10.3532
|
||
|
||
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 | 28 | | 0.957281 |
|
||
| 3 1 | 2 5 | 22 | | 0.230248 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 4 5 5 | 25 48 | (-) 1811 | -0.031418 |
|
||
| 4 1 2 1 | 2 4 1 5 | 27 48 | (-) 1813 | 0.020297 |
|
||
| 1 1 3 1 | 3 4 1 5 | 30 48 | (-) 1816 | -0.035123 |
|
||
| 1 1 3 1 | 5 4 1 5 | 32 48 | (-) 1818 | 0.021578 |
|
||
| 2 1 3 2 | 1 5 1 1 | 16 30 | (+) 3066 | -0.026553 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
|
||
Printed all single excitations greater than 0.199074
|
||
|
||
|
||
Printed all double excitations greater than 0.019228
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2764
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4889050143 13.3037821853
|
||
2 0.5003483508 13.6151712121
|
||
3 0.9465928694 25.7581022587
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -112.504086634761791
|
||
@@ 4 2 -112.492643298236217
|
||
@@ 4 3 -112.046398779659640
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3038 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3728 %
|
||
|
||
Double Excitation Contribution : 2.6272 %
|
||
|
||
||T1||/||T2|| : 6.0880
|
||
|
||
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 | 16 | | 0.684418 |
|
||
| 3 2 | 1 1 | 11 | | -0.684417 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.048763 |
|
||
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.048763 |
|
||
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.048765 |
|
||
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.048764 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9728
|
||
|
||
Printed all single excitations greater than 0.197355
|
||
|
||
Printed all double excitations greater than 0.032417
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6152 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8212 %
|
||
|
||
Double Excitation Contribution : 3.1788 %
|
||
|
||
||T1||/||T2|| : 5.5189
|
||
|
||
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 | 16 | | 0.684185 |
|
||
| 3 2 | 1 1 | 11 | | 0.684215 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.036977 |
|
||
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.057335 |
|
||
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.051970 |
|
||
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.051967 |
|
||
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.057332 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9745
|
||
|
||
Printed all single excitations greater than 0.196796
|
||
|
||
Printed all double excitations greater than 0.035658
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.7581 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1738 %
|
||
|
||
Double Excitation Contribution : 4.8262 %
|
||
|
||
||T1||/||T2|| : 4.4408
|
||
|
||
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 | 17 | | 0.680304 |
|
||
| 3 2 | 2 1 | 12 | | 0.680291 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 1 6 1 4 | 11 39 | 2215 | 0.073657 |
|
||
| 2 1 3 1 | 1 6 1 4 | 16 39 | 2220 | 0.072336 |
|
||
| 2 1 3 1 | 1 11 1 5 | 16 55 | 2540 | 0.072337 |
|
||
| 4 2 1 2 | 1 1 1 1 | 1 56 | 2545 | 0.073658 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9731
|
||
|
||
Printed all single excitations greater than 0.195114
|
||
|
||
Printed all double excitations greater than 0.043937
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5508
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4570121775 12.4359339504
|
||
2 0.4863741756 13.2349145617
|
||
3 0.9371501642 25.5011531798
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -112.535979471529714
|
||
@@ 4 2 -112.506617473437416
|
||
@@ 4 3 -112.055841484849367
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4359 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2748 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1655 % / 0.5597 %
|
||
|
||
||T1||/||T2|| : 11.7004
|
||
|
||
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 | 16 | | 0.687941 |
|
||
| 3 2 | 1 1 | 11 | | 0.687928 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.022549 |
|
||
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.019879 |
|
||
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.019879 |
|
||
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.022549 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9738
|
||
|
||
|
||
Printed all single excitations greater than 0.199274
|
||
|
||
|
||
Printed all double excitations greater than 0.017031
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2349 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0754 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1916 % / 0.7330 %
|
||
|
||
||T1||/||T2|| : 10.3514
|
||
|
||
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 | 16 | | 0.690298 |
|
||
| 3 2 | 1 1 | 11 | | -0.690294 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.027235 |
|
||
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.021826 |
|
||
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.021826 |
|
||
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.027234 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
|
||
Printed all single excitations greater than 0.199073
|
||
|
||
|
||
Printed all double excitations greater than 0.019232
|
||
|
||
|
||
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 : 98.6499 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2944 % / 1.0556 %
|
||
|
||
||T1||/||T2|| : 8.5481
|
||
|
||
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 | 17 | | 0.689902 |
|
||
| 3 2 | 2 1 | 12 | | 0.689950 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 1 6 1 4 | 11 39 | (-) 2215 | -0.034602 |
|
||
| 2 1 3 1 | 1 6 1 4 | 16 39 | (-) 2220 | -0.033905 |
|
||
| 2 1 3 1 | 1 11 1 5 | 16 55 | (-) 2540 | -0.033902 |
|
||
| 4 2 1 2 | 1 1 1 1 | 1 56 | (-) 2545 | -0.034598 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9781
|
||
|
||
|
||
Printed all single excitations greater than 0.198645
|
||
|
||
|
||
Printed all double excitations greater than 0.023239
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 65
|
||
Number of t2 amplitudes : 3837
|
||
Total number of amplitudes in ccsd : 3902
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -112.9929916490243755
|
||
Iter. 1: Coupled cluster CCSD energy : -112.9927581423337699
|
||
Iter. 2: Coupled cluster CCSD energy : -112.9990164895954052
|
||
Iter. 3: Coupled cluster CCSD energy : -112.9995026420977382
|
||
Iter. 4: Coupled cluster CCSD energy : -112.9995378879666106
|
||
Iter. 5: Coupled cluster CCSD energy : -112.9995603677200364
|
||
Iter. 6: Coupled cluster CCSD energy : -112.9995575997632926
|
||
Iter. 7: Coupled cluster CCSD energy : -112.9995575945574728
|
||
|
||
CCSD energy converged to within 0.10D-07 is -112.999557594557
|
||
Final 2-norm of the CC vector function: 1.72474459D-05
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -112.7121927565
|
||
|
||
Total RSTAR energy: -112.9929916490
|
||
|
||
Total CCSD energy: -112.9995575946
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 3902
|
||
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 0.4867015147 13.2438219126
|
||
2 0.5827243530 15.8567362581
|
||
3 0.6629120175 18.0387536058
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -112.512856079837960
|
||
@@ 1 2 -112.416833241554130
|
||
@@ 1 3 -112.336645577048401
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2438 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4926 %
|
||
|
||
Double Excitation Contribution : 4.5074 %
|
||
|
||
||T1||/||T2|| : 4.6028
|
||
|
||
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 | 56 | | -0.678053 |
|
||
| 3 3 | 1 1 | 61 | | 0.678053 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.075831 |
|
||
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.075831 |
|
||
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.057625 |
|
||
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.057625 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9683
|
||
|
||
Printed all single excitations greater than 0.195441
|
||
|
||
Printed all double excitations greater than 0.042461
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8567 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5158 %
|
||
|
||
Double Excitation Contribution : 5.4842 %
|
||
|
||
||T1||/||T2|| : 4.1514
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 45 | | 0.919295 |
|
||
| 2 2 | 1 1 | 56 | | 0.218610 |
|
||
| 3 3 | 1 1 | 61 | | 0.218610 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.110574 |
|
||
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.076655 |
|
||
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.062433 |
|
||
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.076655 |
|
||
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.062433 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
Printed all single excitations greater than 0.194438
|
||
|
||
Printed all double excitations greater than 0.046837
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.0388 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3671 %
|
||
|
||
Double Excitation Contribution : 5.6329 %
|
||
|
||
||T1||/||T2|| : 4.0930
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 45 | | -0.289834 |
|
||
| 2 2 | 1 1 | 56 | | 0.619617 |
|
||
| 3 3 | 1 1 | 61 | | 0.619617 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.072870 |
|
||
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | 0.083923 |
|
||
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.072870 |
|
||
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.064398 |
|
||
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.064398 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9369
|
||
|
||
Printed all single excitations greater than 0.194285
|
||
|
||
Printed all double excitations greater than 0.047467
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 7739
|
||
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 0.4117875431 11.2053090484
|
||
2 0.4496745001 12.2362655927
|
||
3 0.5548022281 15.0969365893
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -112.587770051448985
|
||
@@ 1 2 -112.549883094416856
|
||
@@ 1 3 -112.444755366460384
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2053 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2056 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3361 % / 0.4582 %
|
||
|
||
||T1||/||T2|| : 11.1754
|
||
|
||
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 | 56 | | 0.682624 |
|
||
| 3 3 | 1 1 | 61 | | 0.682624 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | 0.039118 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9662
|
||
|
||
|
||
Printed all single excitations greater than 0.199204
|
||
|
||
|
||
Printed all double excitations greater than 0.017825
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2363 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0522 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1375 % / 0.8103 %
|
||
|
||
||T1||/||T2|| : 10.2229
|
||
|
||
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 | 56 | | 0.686317 |
|
||
| 3 3 | 1 1 | 61 | | -0.686317 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.052018 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9720
|
||
|
||
|
||
Printed all single excitations greater than 0.199050
|
||
|
||
|
||
Printed all double excitations greater than 0.019471
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0969 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5678 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2021 % / 1.2301 %
|
||
|
||
||T1||/||T2|| : 8.2961
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 45 | | 0.986317 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.041833 |
|
||
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.038133 |
|
||
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.032917 |
|
||
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.038133 |
|
||
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.032917 |
|
||
| 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | 0.029086 |
|
||
| 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | 0.029086 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9906
|
||
|
||
|
||
Printed all single excitations greater than 0.198563
|
||
|
||
|
||
Printed all double excitations greater than 0.023935
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3268
|
||
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 0.3756925046 10.2231130883
|
||
2 0.5814417348 15.8218344419
|
||
3 0.7448726546 20.2690159926
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -112.623865089927378
|
||
@@ 2 2 -112.418115859735735
|
||
@@ 2 3 -112.254684939928310
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2231 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6886 %
|
||
|
||
Double Excitation Contribution : 5.3114 %
|
||
|
||
||T1||/||T2|| : 4.2222
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 21 | | 0.947364 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.057390 |
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.050411 |
|
||
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.057816 |
|
||
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.108632 |
|
||
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.064633 |
|
||
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | -0.050060 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9619
|
||
|
||
Printed all single excitations greater than 0.194616
|
||
|
||
Printed all double excitations greater than 0.046093
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8218 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.2988 %
|
||
|
||
Double Excitation Contribution : 8.7012 %
|
||
|
||
||T1||/||T2|| : 3.2392
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | 0.929800 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.121753 |
|
||
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.087078 |
|
||
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.141093 |
|
||
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.075754 |
|
||
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.068424 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9577
|
||
|
||
Printed all single excitations greater than 0.191101
|
||
|
||
Printed all double excitations greater than 0.058996
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2690 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9416 %
|
||
|
||
Double Excitation Contribution : 5.0584 %
|
||
|
||
||T1||/||T2|| : 4.3323
|
||
|
||
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 | 26 | | 0.963737 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.075311 |
|
||
| 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | 0.093857 |
|
||
| 2 1 1 1 | 1 1 3 5 | 11 45 | 1683 | -0.055801 |
|
||
| 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | 0.061932 |
|
||
| 4 1 3 1 | 1 11 1 4 | 37 44 | 1671 | 0.048396 |
|
||
| 4 3 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.053915 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
Printed all single excitations greater than 0.194876
|
||
|
||
Printed all double excitations greater than 0.044982
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6498
|
||
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 0.2815224556 7.6606157024
|
||
2 0.5273564657 14.3500994027
|
||
3 0.7175823237 19.5264083120
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -112.718035138980781
|
||
@@ 2 2 -112.472201128896316
|
||
@@ 2 3 -112.281975270874938
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6606 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1330 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1384 % / 0.7286 %
|
||
|
||
||T1||/||T2|| : 10.6931
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 21 | | 0.972849 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.026476 |
|
||
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.037311 |
|
||
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.026530 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
|
||
Printed all single excitations greater than 0.199131
|
||
|
||
|
||
Printed all double excitations greater than 0.018622
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3501 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3496 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3255 % / 1.3249 %
|
||
|
||
||T1||/||T2|| : 7.7197
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | 0.967364 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.042037 |
|
||
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.032813 |
|
||
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.049662 |
|
||
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.031775 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9706
|
||
|
||
|
||
Printed all single excitations greater than 0.198343
|
||
|
||
|
||
Printed all double excitations greater than 0.025693
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5264 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4363 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2409 % / 1.3228 %
|
||
|
||
||T1||/||T2|| : 7.9342
|
||
|
||
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 | 26 | | 0.961621 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.036769 |
|
||
| 2 1 1 1 | 4 1 2 5 | 9 45 | (-) 1681 | -0.043417 |
|
||
| 2 1 1 1 | 4 1 3 5 | 14 45 | (-) 1686 | -0.031458 |
|
||
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.043484 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9648
|
||
|
||
|
||
Printed all single excitations greater than 0.198430
|
||
|
||
|
||
Printed all double excitations greater than 0.025009
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3268
|
||
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 0.3756925046 10.2231130883
|
||
2 0.5814417348 15.8218344419
|
||
3 0.7448726546 20.2690159926
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -112.623865089927378
|
||
@@ 3 2 -112.418115859735735
|
||
@@ 3 3 -112.254684939928310
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2231 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6886 %
|
||
|
||
Double Excitation Contribution : 5.3114 %
|
||
|
||
||T1||/||T2|| : 4.2222
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 21 | | 0.947364 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.057390 |
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.050411 |
|
||
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.057816 |
|
||
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.064633 |
|
||
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.108632 |
|
||
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.050060 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9619
|
||
|
||
Printed all single excitations greater than 0.194616
|
||
|
||
Printed all double excitations greater than 0.046093
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8218 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.2988 %
|
||
|
||
Double Excitation Contribution : 8.7012 %
|
||
|
||
||T1||/||T2|| : 3.2392
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | 0.929800 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.087078 |
|
||
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.121753 |
|
||
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.075754 |
|
||
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.141093 |
|
||
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.068424 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9577
|
||
|
||
Printed all single excitations greater than 0.191101
|
||
|
||
Printed all double excitations greater than 0.058996
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2690 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9416 %
|
||
|
||
Double Excitation Contribution : 5.0584 %
|
||
|
||
||T1||/||T2|| : 4.3323
|
||
|
||
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 | 28 | | 0.963737 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.075311 |
|
||
| 3 1 1 1 | 5 4 3 5 | 15 48 | 1801 | 0.048396 |
|
||
| 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | 0.061932 |
|
||
| 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | 0.093857 |
|
||
| 1 1 3 1 | 5 4 1 5 | 32 48 | 1818 | -0.055801 |
|
||
| 3 1 2 2 | 1 5 1 1 | 11 30 | 3061 | 0.053915 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
Printed all single excitations greater than 0.194876
|
||
|
||
Printed all double excitations greater than 0.044982
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6498
|
||
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 0.2815224556 7.6606157024
|
||
2 0.5273564657 14.3500994027
|
||
3 0.7175823237 19.5264083120
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -112.718035138980781
|
||
@@ 3 2 -112.472201128896316
|
||
@@ 3 3 -112.281975270874938
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6606 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1330 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1384 % / 0.7286 %
|
||
|
||
||T1||/||T2|| : 10.6931
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 21 | | 0.972849 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.026476 |
|
||
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.037311 |
|
||
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.026530 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
|
||
Printed all single excitations greater than 0.199131
|
||
|
||
|
||
Printed all double excitations greater than 0.018622
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3501 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3496 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3255 % / 1.3249 %
|
||
|
||
||T1||/||T2|| : 7.7197
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | 0.967364 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.049662 |
|
||
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.042037 |
|
||
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.031775 |
|
||
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.032813 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9706
|
||
|
||
|
||
Printed all single excitations greater than 0.198343
|
||
|
||
|
||
Printed all double excitations greater than 0.025693
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5264 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4363 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2409 % / 1.3228 %
|
||
|
||
||T1||/||T2|| : 7.9342
|
||
|
||
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 | 28 | | 0.961621 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.036769 |
|
||
| 3 1 1 1 | 5 4 5 5 | 25 48 | (-) 1811 | -0.031458 |
|
||
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.043484 |
|
||
| 1 1 3 1 | 3 4 1 5 | 30 48 | (-) 1816 | -0.043417 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9648
|
||
|
||
|
||
Printed all single excitations greater than 0.198430
|
||
|
||
|
||
Printed all double excitations greater than 0.025009
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2764
|
||
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 0.4819978471 13.1158286064
|
||
2 0.4867014890 13.2438212137
|
||
3 0.8401138932 22.8606619267
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -112.517559747434632
|
||
@@ 4 2 -112.512856105521450
|
||
@@ 4 3 -112.159443701405181
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1158 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0952 %
|
||
|
||
Double Excitation Contribution : 3.9048 %
|
||
|
||
||T1||/||T2|| : 4.9608
|
||
|
||
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 | 16 | | 0.678862 |
|
||
| 3 2 | 1 1 | 11 | | -0.678862 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.063678 |
|
||
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.063678 |
|
||
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.063678 |
|
||
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.063678 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9685
|
||
|
||
Printed all single excitations greater than 0.196056
|
||
|
||
Printed all double excitations greater than 0.039521
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2438 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6313 %
|
||
|
||
Double Excitation Contribution : 6.3687 %
|
||
|
||
||T1||/||T2|| : 3.8343
|
||
|
||
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 | 16 | | 0.671412 |
|
||
| 3 2 | 1 1 | 11 | | 0.671412 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.114116 |
|
||
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.079724 |
|
||
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.070464 |
|
||
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.070464 |
|
||
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.079724 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9681
|
||
|
||
Printed all single excitations greater than 0.193527
|
||
|
||
Printed all double excitations greater than 0.050473
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8607 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.1917 %
|
||
|
||
Double Excitation Contribution : 97.8083 %
|
||
|
||
||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 | 16 | | 0.060215 |
|
||
| 3 2 | 1 1 | 11 | | 0.060215 |
|
||
| 4 1 | 1 4 | 7 | | 0.039000 |
|
||
| 4 1 | 1 5 | 9 | | 0.113075 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 4 | 21 16 | 591 | 0.298411 |
|
||
| 3 2 1 1 | 1 1 4 5 | 16 21 | 776 | 0.298411 |
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.827903 |
|
||
+=============================================================================+
|
||
|
||
|
||
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: 5508
|
||
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 0.4496745438 12.2362667821
|
||
2 0.4730718145 12.8729389021
|
||
3 0.7993222340 21.7506644175
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -112.549883050709553
|
||
@@ 4 2 -112.526485780099335
|
||
@@ 4 3 -112.200235360536013
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2363 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0522 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1375 % / 0.8102 %
|
||
|
||
||T1||/||T2|| : 10.2229
|
||
|
||
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 | 16 | | 0.686316 |
|
||
| 3 2 | 1 1 | 11 | | 0.686316 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.029688 |
|
||
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.022330 |
|
||
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.022330 |
|
||
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.029688 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9720
|
||
|
||
|
||
Printed all single excitations greater than 0.199050
|
||
|
||
|
||
Printed all double excitations greater than 0.019471
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8729 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3346 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1593 % / 1.5062 %
|
||
|
||
||T1||/||T2|| : 7.6841
|
||
|
||
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 | 16 | | 0.686600 |
|
||
| 3 2 | 1 1 | 11 | | -0.686600 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.059472 |
|
||
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.037773 |
|
||
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.037773 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
|
||
Printed all single excitations greater than 0.198328
|
||
|
||
|
||
Printed all double excitations greater than 0.025810
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7507 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.8878 %
|
||
|
||
Double Excitation Contribution (+/-): 6.7671 % / 90.3451 %
|
||
|
||
||T1||/||T2|| : 0.1724
|
||
|
||
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 | 16 | | 0.116100 |
|
||
| 3 2 | 1 1 | 11 | | -0.116100 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 4 | 21 16 | (-) 591 | 0.307861 |
|
||
| 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | -0.237169 |
|
||
| 3 2 1 1 | 1 1 4 5 | 16 21 | (-) 776 | 0.307862 |
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.774489 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9341
|
||
|
||
|
||
Printed all single excitations greater than 0.033987
|
||
|
||
|
||
Printed all double excitations greater than 0.197091
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 65
|
||
Number of t2 amplitudes : 3837
|
||
Total number of amplitudes in ccsd : 3902
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -112.9995575945574728
|
||
Iter. 1: Coupled cluster CC3 energy : -113.0083938557131660
|
||
Iter. 2: Coupled cluster CC3 energy : -113.0080289830706306
|
||
Iter. 3: Coupled cluster CC3 energy : -113.0083292363782164
|
||
Iter. 4: Coupled cluster CC3 energy : -113.0083825693660913
|
||
Iter. 5: Coupled cluster CC3 energy : -113.0083790868246183
|
||
Iter. 6: Coupled cluster CC3 energy : -113.0083802132230915
|
||
Iter. 7: Coupled cluster CC3 energy : -113.0083802966220077
|
||
Iter. 8: Coupled cluster CC3 energy : -113.0083803093970545
|
||
Iter. 9: Coupled cluster CC3 energy : -113.0083803125151576
|
||
|
||
CC3 energy converged to within 0.10D-07 is -113.008380312515
|
||
Final 2-norm of the CC vector function: 1.89495402D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -112.7121927565
|
||
|
||
Total RSTAR energy: -112.9995575946
|
||
|
||
Total CC3 energy: -113.0083803125
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 3902
|
||
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= 0.662912
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4849538142 13.1962645616
|
||
2 0.5777403005 15.7211132911
|
||
3 0.6573784950 17.8881787982
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -112.523426498338438
|
||
@@ 1 2 -112.430640011993589
|
||
@@ 1 3 -112.351001817536400
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1963 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6549 %
|
||
|
||
Double Excitation Contribution : 5.3451 %
|
||
|
||
||T1||/||T2|| : 4.2082
|
||
|
||
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 | 56 | | -0.675308 |
|
||
| 3 3 | 1 1 | 61 | | 0.675308 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.082846 |
|
||
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.082846 |
|
||
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.070505 |
|
||
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.070505 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9673
|
||
|
||
Printed all single excitations greater than 0.194582
|
||
|
||
Printed all double excitations greater than 0.046239
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7211 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5573 %
|
||
|
||
Double Excitation Contribution : 6.4427 %
|
||
|
||
||T1||/||T2|| : 3.8107
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 45 | | 0.918809 |
|
||
| 2 2 | 1 1 | 56 | | 0.208901 |
|
||
| 3 3 | 1 1 | 61 | | 0.208901 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.116701 |
|
||
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.085585 |
|
||
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.068012 |
|
||
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.085585 |
|
||
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.068012 |
|
||
| 1 2 2 1 | 1 1 1 5 | 26 21 | 2491 | -0.050916 |
|
||
| 1 3 3 1 | 1 1 1 5 | 28 21 | 3285 | -0.050916 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
Printed all single excitations greater than 0.193450
|
||
|
||
Printed all double excitations greater than 0.050765
|
||
|
||
|
||
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 : 92.6040 %
|
||
|
||
Double Excitation Contribution : 7.3960 %
|
||
|
||
||T1||/||T2|| : 3.5385
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 45 | | -0.293772 |
|
||
| 2 2 | 1 1 | 56 | | 0.614206 |
|
||
| 3 3 | 1 1 | 61 | | 0.614206 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.084057 |
|
||
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | 0.099476 |
|
||
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.084057 |
|
||
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.084620 |
|
||
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.084620 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9376
|
||
|
||
Printed all single excitations greater than 0.192462
|
||
|
||
Printed all double excitations greater than 0.054391
|
||
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= 0.657378
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.484961 13.196448
|
||
2 0.577755 15.721511
|
||
3 0.657378 17.888163
|
||
|
||
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 -112.351002393160528
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1964 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6549 %
|
||
|
||
Double Excitation Contribution : 5.3451 %
|
||
|
||
||T1||/||T2|| : 4.2082
|
||
|
||
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 | 56 | | -0.675308 |
|
||
| 3 3 | 1 1 | 61 | | 0.675308 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.082846 |
|
||
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.082846 |
|
||
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.070505 |
|
||
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.070505 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9673
|
||
|
||
Printed all single excitations greater than 0.194582
|
||
|
||
Printed all double excitations greater than 0.046239
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7215 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5574 %
|
||
|
||
Double Excitation Contribution : 6.4426 %
|
||
|
||
||T1||/||T2|| : 3.8107
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 45 | | 0.918789 |
|
||
| 2 2 | 1 1 | 56 | | 0.208944 |
|
||
| 3 3 | 1 1 | 61 | | 0.208944 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.116699 |
|
||
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.085584 |
|
||
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.068011 |
|
||
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.085584 |
|
||
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.068011 |
|
||
| 1 2 2 1 | 1 1 1 5 | 26 21 | 2491 | -0.050915 |
|
||
| 1 3 3 1 | 1 1 1 5 | 28 21 | 3285 | -0.050915 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
Printed all single excitations greater than 0.193450
|
||
|
||
Printed all double excitations greater than 0.050765
|
||
|
||
|
||
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 : 92.6067 %
|
||
|
||
Double Excitation Contribution : 7.3933 %
|
||
|
||
||T1||/||T2|| : 3.5392
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 45 | | -0.293799 |
|
||
| 2 2 | 1 1 | 56 | | 0.614211 |
|
||
| 3 3 | 1 1 | 61 | | 0.614211 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.084036 |
|
||
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | 0.099434 |
|
||
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.084036 |
|
||
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.084607 |
|
||
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.084607 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9376
|
||
|
||
Printed all single excitations greater than 0.192465
|
||
|
||
Printed all double excitations greater than 0.054381
|
||
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= 0.577755
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.485129 13.201041
|
||
2 0.577991 15.727926
|
||
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= 0.577991
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.485129 13.201034
|
||
2 0.577990 15.727910
|
||
|
||
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 -112.430390235902209
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2010 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6881 %
|
||
|
||
Double Excitation Contribution : 5.3119 %
|
||
|
||
||T1||/||T2|| : 4.2221
|
||
|
||
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 | 56 | | -0.675424 |
|
||
| 3 3 | 1 1 | 61 | | 0.675424 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.082556 |
|
||
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.082556 |
|
||
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.070014 |
|
||
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.070014 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9674
|
||
|
||
Printed all single excitations greater than 0.194616
|
||
|
||
Printed all double excitations greater than 0.046095
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7279 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5863 %
|
||
|
||
Double Excitation Contribution : 6.4137 %
|
||
|
||
||T1||/||T2|| : 3.8199
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 45 | | 0.918646 |
|
||
| 2 2 | 1 1 | 56 | | 0.209587 |
|
||
| 3 3 | 1 1 | 61 | | 0.209587 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.116496 |
|
||
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.085337 |
|
||
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.067843 |
|
||
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.085337 |
|
||
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.067843 |
|
||
| 1 2 2 1 | 1 1 1 5 | 26 21 | 2491 | -0.050692 |
|
||
| 1 3 3 1 | 1 1 1 5 | 28 21 | 3285 | -0.050692 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
Printed all single excitations greater than 0.193480
|
||
|
||
Printed all double excitations greater than 0.050650
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.485129
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.485309 13.205933
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.485309
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.485309 13.205928
|
||
|
||
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 -112.523071383822156
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2059 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7222 %
|
||
|
||
Double Excitation Contribution : 5.2778 %
|
||
|
||
||T1||/||T2|| : 4.2364
|
||
|
||
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 | 56 | | -0.675542 |
|
||
| 3 3 | 1 1 | 61 | | 0.675542 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.082272 |
|
||
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.082272 |
|
||
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.069481 |
|
||
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.069481 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9674
|
||
|
||
Printed all single excitations greater than 0.194651
|
||
|
||
Printed all double excitations greater than 0.045947
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 7739
|
||
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= 0.554802
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4138488399 11.2613997882
|
||
2 0.4506481904 12.2627610532
|
||
3 0.5496373670 14.9563935696
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -112.594531472586240
|
||
@@ 1 2 -112.557732122088510
|
||
@@ 1 3 -112.458742945514885
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2614 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0920 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4096 % / 0.4985 %
|
||
|
||
||T1||/||T2|| : 10.4464
|
||
|
||
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 | 56 | | 0.682706 |
|
||
| 3 3 | 1 1 | 61 | | 0.682706 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | 0.045195 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9665
|
||
|
||
|
||
Printed all single excitations greater than 0.199090
|
||
|
||
|
||
Printed all double excitations greater than 0.019058
|
||
|
||
|
||
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 : 98.9072 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1487 % / 0.9441 %
|
||
|
||
||T1||/||T2|| : 9.5135
|
||
|
||
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 | 56 | | 0.686072 |
|
||
| 3 3 | 1 1 | 61 | | -0.686072 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.059126 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9721
|
||
|
||
|
||
Printed all single excitations greater than 0.198904
|
||
|
||
|
||
Printed all double excitations greater than 0.020908
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9564 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3244 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2268 % / 1.4488 %
|
||
|
||
||T1||/||T2|| : 7.6602
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 45 | | 0.985306 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.043615 |
|
||
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.042151 |
|
||
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.035490 |
|
||
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.042151 |
|
||
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.035490 |
|
||
| 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | 0.033368 |
|
||
| 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | 0.033368 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9905
|
||
|
||
|
||
Printed all single excitations greater than 0.198317
|
||
|
||
|
||
Printed all double excitations greater than 0.025889
|
||
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= 0.549637
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.413845 11.261299
|
||
2 0.450646 12.262714
|
||
3 0.549648 14.956678
|
||
|
||
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 -112.458732491302783
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2613 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0920 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4096 % / 0.4985 %
|
||
|
||
||T1||/||T2|| : 10.4464
|
||
|
||
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 | 56 | | 0.682706 |
|
||
| 3 3 | 1 1 | 61 | | 0.682706 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | 0.045195 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9665
|
||
|
||
|
||
Printed all single excitations greater than 0.199090
|
||
|
||
|
||
Printed all double excitations greater than 0.019058
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2627 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9072 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1487 % / 0.9441 %
|
||
|
||
||T1||/||T2|| : 9.5135
|
||
|
||
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 | 56 | | 0.686072 |
|
||
| 3 3 | 1 1 | 61 | | -0.686072 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.059126 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9721
|
||
|
||
|
||
Printed all single excitations greater than 0.198904
|
||
|
||
|
||
Printed all double excitations greater than 0.020908
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9567 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3244 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2268 % / 1.4488 %
|
||
|
||
||T1||/||T2|| : 7.6602
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 45 | | 0.985306 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.043615 |
|
||
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.042151 |
|
||
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.035490 |
|
||
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.042151 |
|
||
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.035490 |
|
||
| 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | 0.033368 |
|
||
| 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | 0.033368 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9905
|
||
|
||
|
||
Printed all single excitations greater than 0.198317
|
||
|
||
|
||
Printed all double excitations greater than 0.025889
|
||
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= 0.450646
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.413853 11.261512
|
||
2 0.450708 12.264389
|
||
|
||
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 -112.557672292183469
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2615 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0969 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4057 % / 0.4974 %
|
||
|
||
||T1||/||T2|| : 10.4750
|
||
|
||
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 | 56 | | 0.682714 |
|
||
| 3 3 | 1 1 | 61 | | 0.682714 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | 0.044865 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9665
|
||
|
||
|
||
Printed all single excitations greater than 0.199095
|
||
|
||
|
||
Printed all double excitations greater than 0.019007
|
||
|
||
|
||
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 : 98.9133 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1483 % / 0.9384 %
|
||
|
||
||T1||/||T2|| : 9.5407
|
||
|
||
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 | 56 | | 0.686089 |
|
||
| 3 3 | 1 1 | 61 | | -0.686089 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.058796 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9721
|
||
|
||
|
||
Printed all single excitations greater than 0.198910
|
||
|
||
|
||
Printed all double excitations greater than 0.020849
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.413853
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.413860 11.261709
|
||
|
||
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 -112.594520103335768
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2617 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0983 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4047 % / 0.4970 %
|
||
|
||
||T1||/||T2|| : 10.4835
|
||
|
||
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 | 56 | | 0.682716 |
|
||
| 3 3 | 1 1 | 61 | | 0.682716 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | 0.044786 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9665
|
||
|
||
|
||
Printed all single excitations greater than 0.199096
|
||
|
||
|
||
Printed all double excitations greater than 0.018991
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3268
|
||
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= 0.744873
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3718223042 10.1177995784
|
||
2 0.5777859317 15.7223549799
|
||
3 0.7432629259 20.2252130448
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -112.636558008277902
|
||
@@ 2 2 -112.430594380768440
|
||
@@ 2 3 -112.265117386646082
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1178 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6510 %
|
||
|
||
Double Excitation Contribution : 6.3490 %
|
||
|
||
||T1||/||T2|| : 3.8406
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 21 | | 0.944131 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.064327 |
|
||
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.050930 |
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.053430 |
|
||
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.060250 |
|
||
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.123579 |
|
||
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.074433 |
|
||
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | -0.058680 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9638
|
||
|
||
Printed all single excitations greater than 0.193547
|
||
|
||
Printed all double excitations greater than 0.050395
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7224 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.2692 %
|
||
|
||
Double Excitation Contribution : 12.7308 %
|
||
|
||
||T1||/||T2|| : 2.6182
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | 0.910292 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.156008 |
|
||
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.116145 |
|
||
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.175827 |
|
||
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.096073 |
|
||
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.088854 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9563
|
||
|
||
Printed all single excitations greater than 0.186836
|
||
|
||
Printed all double excitations greater than 0.071361
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2252 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0294 %
|
||
|
||
Double Excitation Contribution : 6.9706 %
|
||
|
||
||T1||/||T2|| : 3.6532
|
||
|
||
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 | 26 | | 0.953147 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.092643 |
|
||
| 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | 0.104956 |
|
||
| 2 1 1 1 | 1 1 3 5 | 11 45 | 1683 | -0.057342 |
|
||
| 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | 0.070737 |
|
||
| 4 1 3 1 | 1 11 1 4 | 37 44 | 1671 | 0.055361 |
|
||
| 4 3 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.093974 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9738
|
||
|
||
Printed all single excitations greater than 0.192904
|
||
|
||
Printed all double excitations greater than 0.052804
|
||
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= 0.743263
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.371827 10.117925
|
||
2 0.577787 15.722387
|
||
3 0.743264 20.225249
|
||
|
||
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 -112.265116050808658
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1179 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6510 %
|
||
|
||
Double Excitation Contribution : 6.3490 %
|
||
|
||
||T1||/||T2|| : 3.8406
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 21 | | 0.944130 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.064328 |
|
||
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.050930 |
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.053429 |
|
||
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.060250 |
|
||
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.123577 |
|
||
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.074432 |
|
||
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | -0.058679 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9638
|
||
|
||
Printed all single excitations greater than 0.193547
|
||
|
||
Printed all double excitations greater than 0.050394
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7224 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.2691 %
|
||
|
||
Double Excitation Contribution : 12.7309 %
|
||
|
||
||T1||/||T2|| : 2.6182
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | 0.910290 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.156007 |
|
||
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.116144 |
|
||
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.175829 |
|
||
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.096074 |
|
||
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.088855 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9563
|
||
|
||
Printed all single excitations greater than 0.186836
|
||
|
||
Printed all double excitations greater than 0.071361
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2252 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0294 %
|
||
|
||
Double Excitation Contribution : 6.9706 %
|
||
|
||
||T1||/||T2|| : 3.6532
|
||
|
||
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 | 26 | | 0.953147 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.092643 |
|
||
| 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | 0.104956 |
|
||
| 2 1 1 1 | 1 1 3 5 | 11 45 | 1683 | -0.057342 |
|
||
| 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | 0.070737 |
|
||
| 4 1 3 1 | 1 11 1 4 | 37 44 | 1671 | 0.055361 |
|
||
| 4 3 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.093974 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9738
|
||
|
||
Printed all single excitations greater than 0.192904
|
||
|
||
Printed all double excitations greater than 0.052804
|
||
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= 0.577787
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.372308 10.131007
|
||
2 0.578036 15.729160
|
||
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= 0.578036
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.372307 10.130990
|
||
2 0.578036 15.729156
|
||
|
||
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 -112.430344455809333
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1310 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7044 %
|
||
|
||
Double Excitation Contribution : 6.2956 %
|
||
|
||
||T1||/||T2|| : 3.8580
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 21 | | 0.944247 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.063924 |
|
||
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.050474 |
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.053307 |
|
||
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.060159 |
|
||
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.122927 |
|
||
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.074031 |
|
||
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | -0.058250 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9637
|
||
|
||
Printed all single excitations greater than 0.193602
|
||
|
||
Printed all double excitations greater than 0.050182
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7292 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.5604 %
|
||
|
||
Double Excitation Contribution : 12.4396 %
|
||
|
||
||T1||/||T2|| : 2.6531
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | 0.911689 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.153308 |
|
||
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.113669 |
|
||
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.173927 |
|
||
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.094755 |
|
||
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.087885 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9563
|
||
|
||
Printed all single excitations greater than 0.187147
|
||
|
||
Printed all double excitations greater than 0.070540
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.372307
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.372829 10.145187
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.372829
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.372828 10.145157
|
||
|
||
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 -112.635552650741445
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1452 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7638 %
|
||
|
||
Double Excitation Contribution : 6.2362 %
|
||
|
||
||T1||/||T2|| : 3.8775
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 21 | | 0.944395 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.063463 |
|
||
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.050003 |
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.053160 |
|
||
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.060059 |
|
||
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.122206 |
|
||
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.073600 |
|
||
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | -0.057745 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9636
|
||
|
||
Printed all single excitations greater than 0.193663
|
||
|
||
Printed all double excitations greater than 0.049945
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6498
|
||
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= 0.717582
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2783129270 7.5732799885
|
||
2 0.5279351562 14.3658463744
|
||
3 0.7085629236 19.2809779502
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -112.730067385466256
|
||
@@ 2 2 -112.480445156275579
|
||
@@ 2 3 -112.299817388946806
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5733 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9759 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1617 % / 0.8623 %
|
||
|
||
||T1||/||T2|| : 9.8310
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 21 | | 0.973005 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.027862 |
|
||
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.021613 |
|
||
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.043562 |
|
||
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.031453 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
|
||
Printed all single excitations greater than 0.198973
|
||
|
||
|
||
Printed all double excitations greater than 0.020239
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3658 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6468 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4689 % / 1.8843 %
|
||
|
||
||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 4 | 16 | | 0.963370 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.053442 |
|
||
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.043874 |
|
||
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.064698 |
|
||
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.042214 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9689
|
||
|
||
|
||
Printed all single excitations greater than 0.197633
|
||
|
||
|
||
Printed all double excitations greater than 0.030680
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2810 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 56.5282 %
|
||
|
||
Double Excitation Contribution (+/-): 7.0582 % / 36.4136 %
|
||
|
||
||T1||/||T2|| : 1.1403
|
||
|
||
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 | 26 | | 0.672419 |
|
||
| 2 1 | 2 5 | 22 | | 0.284442 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.344588 |
|
||
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.249853 |
|
||
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.437722 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9517
|
||
|
||
|
||
Printed all single excitations greater than 0.150370
|
||
|
||
|
||
Printed all double excitations greater than 0.131866
|
||
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= 0.708563
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.278335 7.573886
|
||
2 0.527934 14.365823
|
||
3 0.708682 19.284221
|
||
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= 0.708682
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.278335 7.573879
|
||
2 0.527935 14.365838
|
||
3 0.708681 19.284198
|
||
|
||
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 -112.299699059181663
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5739 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9761 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1617 % / 0.8623 %
|
||
|
||
||T1||/||T2|| : 9.8317
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 21 | | 0.973004 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.027861 |
|
||
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.021605 |
|
||
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.043561 |
|
||
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.031444 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
|
||
Printed all single excitations greater than 0.198973
|
||
|
||
|
||
Printed all double excitations greater than 0.020238
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3658 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6494 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4683 % / 1.8823 %
|
||
|
||
||T1||/||T2|| : 6.4454
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | 0.963386 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.053400 |
|
||
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.043830 |
|
||
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.064644 |
|
||
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.042196 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9689
|
||
|
||
|
||
Printed all single excitations greater than 0.197635
|
||
|
||
|
||
Printed all double excitations greater than 0.030663
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2842 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 57.1226 %
|
||
|
||
Double Excitation Contribution (+/-): 6.9614 % / 35.9160 %
|
||
|
||
||T1||/||T2|| : 1.1542
|
||
|
||
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 | 26 | | 0.676664 |
|
||
| 2 1 | 2 5 | 22 | | 0.285108 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.342414 |
|
||
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.248080 |
|
||
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.434407 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9522
|
||
|
||
|
||
Printed all single excitations greater than 0.151159
|
||
|
||
|
||
Printed all double excitations greater than 0.130962
|
||
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= 0.527935
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.278838 7.587558
|
||
2 0.527904 14.365004
|
||
|
||
Converged root to diff. 0.000031 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -112.480476098416005
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5876 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9840 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1606 % / 0.8554 %
|
||
|
||
||T1||/||T2|| : 9.8704
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 21 | | 0.972988 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.027793 |
|
||
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.021489 |
|
||
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.043278 |
|
||
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.031212 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
|
||
Printed all single excitations greater than 0.198981
|
||
|
||
|
||
Printed all double excitations greater than 0.020159
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3650 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7106 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4546 % / 1.8348 %
|
||
|
||
||T1||/||T2|| : 6.5330
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | 0.963741 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.052362 |
|
||
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.042760 |
|
||
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.063357 |
|
||
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.041449 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9691
|
||
|
||
|
||
Printed all single excitations greater than 0.197697
|
||
|
||
|
||
Printed all double excitations greater than 0.030261
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.278838
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.279423 7.603494
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.279423
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.279422 7.603468
|
||
|
||
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 -112.728957999088578
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6035 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9937 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1594 % / 0.8470 %
|
||
|
||
||T1||/||T2|| : 9.9181
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 21 | | 0.972964 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.027728 |
|
||
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.021340 |
|
||
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.042935 |
|
||
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.030879 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
|
||
Printed all single excitations greater than 0.198991
|
||
|
||
|
||
Printed all double excitations greater than 0.020063
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3268
|
||
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= 0.744873
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3718223042 10.1177995784
|
||
2 0.5777859317 15.7223549799
|
||
3 0.7432629259 20.2252130448
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -112.636558008277902
|
||
@@ 3 2 -112.430594380768426
|
||
@@ 3 3 -112.265117386646082
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1178 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6510 %
|
||
|
||
Double Excitation Contribution : 6.3490 %
|
||
|
||
||T1||/||T2|| : 3.8406
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 21 | | 0.944131 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.064327 |
|
||
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.050930 |
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.053430 |
|
||
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.060250 |
|
||
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.074433 |
|
||
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.123579 |
|
||
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.058680 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9638
|
||
|
||
Printed all single excitations greater than 0.193547
|
||
|
||
Printed all double excitations greater than 0.050395
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7224 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.2692 %
|
||
|
||
Double Excitation Contribution : 12.7308 %
|
||
|
||
||T1||/||T2|| : 2.6182
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | 0.910292 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.116145 |
|
||
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.156008 |
|
||
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.096073 |
|
||
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.175827 |
|
||
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.088854 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9563
|
||
|
||
Printed all single excitations greater than 0.186836
|
||
|
||
Printed all double excitations greater than 0.071361
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2252 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0294 %
|
||
|
||
Double Excitation Contribution : 6.9706 %
|
||
|
||
||T1||/||T2|| : 3.6532
|
||
|
||
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 | 28 | | 0.953147 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.092643 |
|
||
| 3 1 1 1 | 5 4 3 5 | 15 48 | 1801 | 0.055361 |
|
||
| 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | 0.070737 |
|
||
| 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | 0.104956 |
|
||
| 1 1 3 1 | 5 4 1 5 | 32 48 | 1818 | -0.057342 |
|
||
| 3 1 2 2 | 1 5 1 1 | 11 30 | 3061 | 0.093974 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9738
|
||
|
||
Printed all single excitations greater than 0.192904
|
||
|
||
Printed all double excitations greater than 0.052804
|
||
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= 0.743263
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.371827 10.117925
|
||
2 0.577787 15.722387
|
||
3 0.743264 20.225249
|
||
|
||
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 -112.265116050808658
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1179 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6510 %
|
||
|
||
Double Excitation Contribution : 6.3490 %
|
||
|
||
||T1||/||T2|| : 3.8406
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 21 | | 0.944130 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.064328 |
|
||
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.050930 |
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.053429 |
|
||
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.060250 |
|
||
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.074432 |
|
||
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.123577 |
|
||
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.058679 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9638
|
||
|
||
Printed all single excitations greater than 0.193547
|
||
|
||
Printed all double excitations greater than 0.050394
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7224 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.2691 %
|
||
|
||
Double Excitation Contribution : 12.7309 %
|
||
|
||
||T1||/||T2|| : 2.6182
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | 0.910290 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.116144 |
|
||
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.156007 |
|
||
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.096074 |
|
||
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.175829 |
|
||
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.088855 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9563
|
||
|
||
Printed all single excitations greater than 0.186836
|
||
|
||
Printed all double excitations greater than 0.071361
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2252 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0294 %
|
||
|
||
Double Excitation Contribution : 6.9706 %
|
||
|
||
||T1||/||T2|| : 3.6532
|
||
|
||
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 | 28 | | 0.953147 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.092643 |
|
||
| 3 1 1 1 | 5 4 3 5 | 15 48 | 1801 | 0.055361 |
|
||
| 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | 0.070737 |
|
||
| 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | 0.104956 |
|
||
| 1 1 3 1 | 5 4 1 5 | 32 48 | 1818 | -0.057342 |
|
||
| 3 1 2 2 | 1 5 1 1 | 11 30 | 3061 | 0.093974 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9738
|
||
|
||
Printed all single excitations greater than 0.192904
|
||
|
||
Printed all double excitations greater than 0.052804
|
||
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= 0.577787
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.372308 10.131007
|
||
2 0.578036 15.729160
|
||
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= 0.578036
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.372307 10.130990
|
||
2 0.578036 15.729156
|
||
|
||
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 -112.430344455809333
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1310 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7044 %
|
||
|
||
Double Excitation Contribution : 6.2956 %
|
||
|
||
||T1||/||T2|| : 3.8580
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 21 | | 0.944247 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.063924 |
|
||
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.050474 |
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.053307 |
|
||
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.060159 |
|
||
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.074031 |
|
||
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.122927 |
|
||
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.058250 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9637
|
||
|
||
Printed all single excitations greater than 0.193602
|
||
|
||
Printed all double excitations greater than 0.050182
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7292 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.5604 %
|
||
|
||
Double Excitation Contribution : 12.4396 %
|
||
|
||
||T1||/||T2|| : 2.6531
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | 0.911689 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.113669 |
|
||
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.153308 |
|
||
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.094755 |
|
||
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.173927 |
|
||
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.087885 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9563
|
||
|
||
Printed all single excitations greater than 0.187147
|
||
|
||
Printed all double excitations greater than 0.070540
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.372307
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.372829 10.145187
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.372829
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.372828 10.145157
|
||
|
||
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 -112.635552650741445
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1452 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7638 %
|
||
|
||
Double Excitation Contribution : 6.2362 %
|
||
|
||
||T1||/||T2|| : 3.8775
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 21 | | 0.944395 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.063463 |
|
||
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.050003 |
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.053160 |
|
||
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.060059 |
|
||
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.073600 |
|
||
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.122206 |
|
||
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.057745 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9636
|
||
|
||
Printed all single excitations greater than 0.193663
|
||
|
||
Printed all double excitations greater than 0.049945
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6498
|
||
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= 0.717582
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2783129270 7.5732799885
|
||
2 0.5279351562 14.3658463744
|
||
3 0.7085629236 19.2809779502
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -112.730067385466256
|
||
@@ 3 2 -112.480445156275579
|
||
@@ 3 3 -112.299817388946806
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5733 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9759 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1617 % / 0.8623 %
|
||
|
||
||T1||/||T2|| : 9.8310
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 21 | | 0.973005 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.027862 |
|
||
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.043562 |
|
||
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.021613 |
|
||
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.031453 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
|
||
Printed all single excitations greater than 0.198973
|
||
|
||
|
||
Printed all double excitations greater than 0.020239
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3658 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6468 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4689 % / 1.8843 %
|
||
|
||
||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 4 | 16 | | 0.963370 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.064698 |
|
||
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.053442 |
|
||
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.042214 |
|
||
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.043874 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9689
|
||
|
||
|
||
Printed all single excitations greater than 0.197633
|
||
|
||
|
||
Printed all double excitations greater than 0.030680
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2810 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 56.5282 %
|
||
|
||
Double Excitation Contribution (+/-): 7.0582 % / 36.4136 %
|
||
|
||
||T1||/||T2|| : 1.1403
|
||
|
||
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 | 28 | | 0.672419 |
|
||
| 3 1 | 2 5 | 22 | | 0.284442 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.344588 |
|
||
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.249853 |
|
||
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.437722 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9517
|
||
|
||
|
||
Printed all single excitations greater than 0.150370
|
||
|
||
|
||
Printed all double excitations greater than 0.131866
|
||
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= 0.708563
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.278335 7.573886
|
||
2 0.527934 14.365823
|
||
3 0.708682 19.284221
|
||
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= 0.708682
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.278335 7.573879
|
||
2 0.527935 14.365838
|
||
3 0.708681 19.284198
|
||
|
||
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 -112.299699059181648
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5739 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9761 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1617 % / 0.8623 %
|
||
|
||
||T1||/||T2|| : 9.8317
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 21 | | 0.973004 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.027861 |
|
||
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.043561 |
|
||
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.021605 |
|
||
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.031444 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
|
||
Printed all single excitations greater than 0.198973
|
||
|
||
|
||
Printed all double excitations greater than 0.020238
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3658 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6494 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4683 % / 1.8823 %
|
||
|
||
||T1||/||T2|| : 6.4454
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | 0.963386 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.064644 |
|
||
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.053400 |
|
||
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.042196 |
|
||
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.043830 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9689
|
||
|
||
|
||
Printed all single excitations greater than 0.197635
|
||
|
||
|
||
Printed all double excitations greater than 0.030663
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2842 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 57.1226 %
|
||
|
||
Double Excitation Contribution (+/-): 6.9614 % / 35.9160 %
|
||
|
||
||T1||/||T2|| : 1.1542
|
||
|
||
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 | 28 | | 0.676664 |
|
||
| 3 1 | 2 5 | 22 | | 0.285108 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.342414 |
|
||
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.248080 |
|
||
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.434407 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9522
|
||
|
||
|
||
Printed all single excitations greater than 0.151159
|
||
|
||
|
||
Printed all double excitations greater than 0.130962
|
||
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= 0.527935
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.278838 7.587558
|
||
2 0.527904 14.365004
|
||
|
||
Converged root to diff. 0.000031 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -112.480476098416005
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5876 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9840 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1606 % / 0.8554 %
|
||
|
||
||T1||/||T2|| : 9.8704
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 21 | | 0.972988 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.027793 |
|
||
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.043278 |
|
||
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.021489 |
|
||
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.031212 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
|
||
Printed all single excitations greater than 0.198981
|
||
|
||
|
||
Printed all double excitations greater than 0.020159
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3650 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7106 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4546 % / 1.8348 %
|
||
|
||
||T1||/||T2|| : 6.5330
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | 0.963741 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.063357 |
|
||
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.052362 |
|
||
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.041449 |
|
||
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.042760 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9691
|
||
|
||
|
||
Printed all single excitations greater than 0.197697
|
||
|
||
|
||
Printed all double excitations greater than 0.030261
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.278838
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.279423 7.603494
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.279423
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.279422 7.603468
|
||
|
||
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 -112.728957999088564
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6035 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9937 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1594 % / 0.8470 %
|
||
|
||
||T1||/||T2|| : 9.9181
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 21 | | 0.972964 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.027728 |
|
||
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.042935 |
|
||
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.021340 |
|
||
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.030879 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
|
||
Printed all single excitations greater than 0.198991
|
||
|
||
|
||
Printed all double excitations greater than 0.020063
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2764
|
||
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= 0.840114
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4812296598 13.0949251669
|
||
2 0.4845468762 13.1851912157
|
||
3 0.7577042836 20.6181823784
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -112.527150652682991
|
||
@@ 4 2 -112.523833436328530
|
||
@@ 4 3 -112.250676028922257
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0949 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3582 %
|
||
|
||
Double Excitation Contribution : 4.6418 %
|
||
|
||
||T1||/||T2|| : 4.5325
|
||
|
||
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 | 16 | | 0.676446 |
|
||
| 3 2 | 1 1 | 11 | | -0.676446 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.073005 |
|
||
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.073005 |
|
||
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.073005 |
|
||
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.073005 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9677
|
||
|
||
Printed all single excitations greater than 0.195303
|
||
|
||
Printed all double excitations greater than 0.043090
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1852 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.1620 %
|
||
|
||
Double Excitation Contribution : 7.8380 %
|
||
|
||
||T1||/||T2|| : 3.4290
|
||
|
||
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 | 16 | | 0.666363 |
|
||
| 3 2 | 1 1 | 11 | | 0.666363 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.141670 |
|
||
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.087990 |
|
||
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.076838 |
|
||
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.076838 |
|
||
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.087990 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9672
|
||
|
||
Printed all single excitations greater than 0.192002
|
||
|
||
Printed all double excitations greater than 0.055993
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6182 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.3428 %
|
||
|
||
Double Excitation Contribution : 97.6572 %
|
||
|
||
||T1||/||T2|| : 0.1549
|
||
|
||
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 | 16 | | 0.081020 |
|
||
| 3 2 | 1 1 | 11 | | 0.081020 |
|
||
| 4 1 | 1 4 | 7 | | 0.036031 |
|
||
| 4 1 | 1 5 | 9 | | 0.091417 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 4 | 21 16 | 591 | 0.320657 |
|
||
| 3 2 1 1 | 1 1 4 5 | 16 21 | 776 | 0.320657 |
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.820273 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9494
|
||
|
||
Printed all single excitations greater than 0.030612
|
||
|
||
Printed all double excitations greater than 0.197643
|
||
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= 0.757704
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.481333 13.097734
|
||
2 0.484743 13.190540
|
||
3 0.760010 20.680925
|
||
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= 0.760010
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.481331 13.097691
|
||
2 0.484738 13.190401
|
||
3 0.759948 20.679225
|
||
|
||
Converged root to diff. 0.000062 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -112.248432744713440
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0977 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3851 %
|
||
|
||
Double Excitation Contribution : 4.6149 %
|
||
|
||
||T1||/||T2|| : 4.5463
|
||
|
||
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 | 16 | | 0.676538 |
|
||
| 3 2 | 1 1 | 11 | | -0.676538 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.072659 |
|
||
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.072659 |
|
||
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.072659 |
|
||
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.072659 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9677
|
||
|
||
Printed all single excitations greater than 0.195331
|
||
|
||
Printed all double excitations greater than 0.042965
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1904 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.2242 %
|
||
|
||
Double Excitation Contribution : 7.7758 %
|
||
|
||
||T1||/||T2|| : 3.4439
|
||
|
||
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 | 16 | | 0.666584 |
|
||
| 3 2 | 1 1 | 11 | | 0.666584 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.140515 |
|
||
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.087635 |
|
||
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.076595 |
|
||
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.076595 |
|
||
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.087635 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9672
|
||
|
||
Printed all single excitations greater than 0.192067
|
||
|
||
Printed all double excitations greater than 0.055770
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6792 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.3130 %
|
||
|
||
Double Excitation Contribution : 97.6870 %
|
||
|
||
||T1||/||T2|| : 0.1539
|
||
|
||
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 | 16 | | 0.079872 |
|
||
| 3 2 | 1 1 | 11 | | 0.079872 |
|
||
| 4 1 | 1 4 | 7 | | 0.036199 |
|
||
| 4 1 | 1 5 | 9 | | 0.091853 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 4 | 21 16 | 591 | 0.320870 |
|
||
| 3 2 1 1 | 1 1 4 5 | 16 21 | 776 | 0.320870 |
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.819900 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9490
|
||
|
||
Printed all single excitations greater than 0.030417
|
||
|
||
Printed all double excitations greater than 0.197673
|
||
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= 0.484738
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.481652 13.106405
|
||
2 0.485309 13.205940
|
||
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= 0.485309
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.481651 13.106389
|
||
2 0.485308 13.205912
|
||
|
||
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 -112.523071948561977
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1064 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4652 %
|
||
|
||
Double Excitation Contribution : 4.5348 %
|
||
|
||
||T1||/||T2|| : 4.5882
|
||
|
||
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 | 16 | | 0.676817 |
|
||
| 3 2 | 1 1 | 11 | | -0.676817 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.071628 |
|
||
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.071628 |
|
||
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.071628 |
|
||
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.071628 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9678
|
||
|
||
Printed all single excitations greater than 0.195413
|
||
|
||
Printed all double excitations greater than 0.042590
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2059 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4011 %
|
||
|
||
Double Excitation Contribution : 7.5989 %
|
||
|
||
||T1||/||T2|| : 3.4871
|
||
|
||
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 | 16 | | 0.667215 |
|
||
| 3 2 | 1 1 | 11 | | 0.667215 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.137183 |
|
||
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.086656 |
|
||
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.075903 |
|
||
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.075903 |
|
||
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.086656 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9673
|
||
|
||
Printed all single excitations greater than 0.192251
|
||
|
||
Printed all double excitations greater than 0.055132
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.481651
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.481655 13.106491
|
||
|
||
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 -112.526725628862678
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1065 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4652 %
|
||
|
||
Double Excitation Contribution : 4.5348 %
|
||
|
||
||T1||/||T2|| : 4.5882
|
||
|
||
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 | 16 | | 0.676817 |
|
||
| 3 2 | 1 1 | 11 | | -0.676817 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.071628 |
|
||
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.071628 |
|
||
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.071628 |
|
||
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.071628 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9678
|
||
|
||
Printed all single excitations greater than 0.195413
|
||
|
||
Printed all double excitations greater than 0.042590
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5508
|
||
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= 0.799322
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4505049806 12.2588641158
|
||
2 0.4709903445 12.8162992233
|
||
3 0.7143082743 19.4373168963
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -112.557875331906374
|
||
@@ 4 2 -112.537389968018701
|
||
@@ 4 3 -112.294072038215262
|
||
|
||
|
||
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 : 98.8903 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1496 % / 0.9601 %
|
||
|
||
||T1||/||T2|| : 9.4399
|
||
|
||
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 | 16 | | 0.686025 |
|
||
| 3 2 | 1 1 | 11 | | 0.686025 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.034266 |
|
||
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.025782 |
|
||
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.025782 |
|
||
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.034266 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9721
|
||
|
||
|
||
Printed all single excitations greater than 0.198887
|
||
|
||
|
||
Printed all double excitations greater than 0.021069
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8163 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8911 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1792 % / 1.9297 %
|
||
|
||
||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 | 16 | | 0.685308 |
|
||
| 3 2 | 1 1 | 11 | | -0.685308 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.075776 |
|
||
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.042459 |
|
||
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.042459 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9740
|
||
|
||
|
||
Printed all single excitations greater than 0.197880
|
||
|
||
|
||
Printed all double excitations greater than 0.029044
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4373 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.1213 %
|
||
|
||
Double Excitation Contribution (+/-): 7.7024 % / 87.1763 %
|
||
|
||
||T1||/||T2|| : 0.2323
|
||
|
||
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 | 16 | | 0.154780 |
|
||
| 3 2 | 1 1 | 11 | | -0.154780 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 4 | 21 16 | (-) 591 | 0.329795 |
|
||
| 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | -0.255026 |
|
||
| 3 2 1 1 | 1 1 4 5 | 16 21 | (-) 776 | 0.329795 |
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.746363 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9421
|
||
|
||
|
||
Printed all single excitations greater than 0.045261
|
||
|
||
|
||
Printed all double excitations greater than 0.194811
|
||
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= 0.714308
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.450554 12.260206
|
||
2 0.471185 12.821598
|
||
3 0.716700 19.502395
|
||
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= 0.716700
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.450555 12.260232
|
||
2 0.471184 12.821558
|
||
3 0.716635 19.500617
|
||
|
||
Converged root to diff. 0.000065 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -112.291745792929930
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2602 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8964 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1492 % / 0.9543 %
|
||
|
||
||T1||/||T2|| : 9.4665
|
||
|
||
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 | 16 | | 0.686042 |
|
||
| 3 2 | 1 1 | 11 | | 0.686042 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.034091 |
|
||
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.025622 |
|
||
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.025622 |
|
||
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.034091 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9721
|
||
|
||
|
||
Printed all single excitations greater than 0.198893
|
||
|
||
|
||
Printed all double excitations greater than 0.021010
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8216 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9107 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1786 % / 1.9107 %
|
||
|
||
||T1||/||T2|| : 6.8456
|
||
|
||
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 | 16 | | 0.685372 |
|
||
| 3 2 | 1 1 | 11 | | -0.685372 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.075076 |
|
||
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.042250 |
|
||
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.042250 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9740
|
||
|
||
|
||
Printed all single excitations greater than 0.197900
|
||
|
||
|
||
Printed all double excitations greater than 0.028909
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5006 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.9820 %
|
||
|
||
Double Excitation Contribution (+/-): 7.6969 % / 87.3212 %
|
||
|
||
||T1||/||T2|| : 0.2290
|
||
|
||
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 | 16 | | 0.152685 |
|
||
| 3 2 | 1 1 | 11 | | -0.152685 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 4 | 21 16 | (-) 591 | 0.329788 |
|
||
| 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | -0.254900 |
|
||
| 3 2 1 1 | 1 1 4 5 | 16 21 | (-) 776 | 0.329788 |
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.746888 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9418
|
||
|
||
|
||
Printed all single excitations greater than 0.044641
|
||
|
||
|
||
Printed all double excitations greater than 0.194954
|
||
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= 0.471184
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.450697 12.264087
|
||
2 0.471672 12.834838
|
||
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= 0.471672
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.450697 12.264091
|
||
2 0.471672 12.834835
|
||
|
||
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 -112.536708786945326
|
||
|
||
|
||
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 : 98.9122 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1484 % / 0.9394 %
|
||
|
||
||T1||/||T2|| : 9.5357
|
||
|
||
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 | 16 | | 0.686085 |
|
||
| 3 2 | 1 1 | 11 | | 0.686085 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.033628 |
|
||
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.025225 |
|
||
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.025225 |
|
||
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.033628 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9721
|
||
|
||
|
||
Printed all single excitations greater than 0.198909
|
||
|
||
|
||
Printed all double excitations greater than 0.020859
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8348 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9592 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1770 % / 1.8638 %
|
||
|
||
||T1||/||T2|| : 6.9282
|
||
|
||
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 | 16 | | 0.685527 |
|
||
| 3 2 | 1 1 | 11 | | -0.685527 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.073310 |
|
||
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.041741 |
|
||
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.041741 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9740
|
||
|
||
|
||
Printed all single excitations greater than 0.197949
|
||
|
||
|
||
Printed all double excitations greater than 0.028572
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.450697
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.450691 12.263921
|
||
|
||
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 -112.557689484400626
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2639 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9122 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1484 % / 0.9394 %
|
||
|
||
||T1||/||T2|| : 9.5357
|
||
|
||
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 | 16 | | 0.686085 |
|
||
| 3 2 | 1 1 | 11 | | 0.686085 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.033628 |
|
||
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.025225 |
|
||
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.025225 |
|
||
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.033628 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9721
|
||
|
||
|
||
Printed all single excitations greater than 0.198909
|
||
|
||
|
||
Printed all double excitations greater than 0.020859
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -112.7121927565
|
||
Total MP2 energy: -112.9891758639
|
||
Total CC2 energy: -112.9929916490
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.5003493 | 13.61520 | 109813.974 | 97.62 |
|
||
| ^1A1 | 2 | 0.5852375 | 15.92512 | 128444.789 | 96.67 |
|
||
| ^1A1 | 3 | 0.6599620 | 17.95848 | 144844.919 | 96.28 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.4208065 | 11.45073 | 92356.347 | 99.36 |
|
||
| ^3A1 | 2 | 0.4570134 | 12.43597 | 100302.856 | 99.27 |
|
||
| ^3A1 | 3 | 0.5573259 | 15.16561 | 122318.886 | 99.10 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.3793276 | 10.32203 | 83252.778 | 96.83 |
|
||
| ^1B1 | 2 | 0.5837788 | 15.88543 | 128124.640 | 94.52 |
|
||
| ^1B1 | 3 | 0.7516060 | 20.45224 | 164958.438 | 96.77 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.2816989 | 7.66542 | 61825.758 | 99.42 |
|
||
| ^3B1 | 2 | 0.5265547 | 14.32828 | 115565.408 | 98.50 |
|
||
| ^3B1 | 3 | 0.7247422 | 19.72124 | 159062.530 | 99.08 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.3793276 | 10.32203 | 83252.778 | 96.83 |
|
||
| ^1B2 | 2 | 0.5837788 | 15.88543 | 128124.640 | 94.52 |
|
||
| ^1B2 | 3 | 0.7516060 | 20.45224 | 164958.438 | 96.77 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.2816989 | 7.66542 | 61825.758 | 99.42 |
|
||
| ^3B2 | 2 | 0.5265547 | 14.32828 | 115565.408 | 98.50 |
|
||
| ^3B2 | 3 | 0.7247422 | 19.72124 | 159062.530 | 99.08 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.4889050 | 13.30378 | 107302.247 | 97.37 |
|
||
| ^1A2 | 2 | 0.5003484 | 13.61517 | 109813.769 | 96.82 |
|
||
| ^1A2 | 3 | 0.9465929 | 25.75810 | 207753.119 | 95.17 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.4570122 | 12.43593 | 100302.578 | 99.27 |
|
||
| ^3A2 | 2 | 0.4863742 | 13.23491 | 106746.792 | 99.08 |
|
||
| ^3A2 | 3 | 0.9371502 | 25.50115 | 205680.685 | 98.65 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -112.4926423640
|
||
2 ^1A1 -112.4077541229
|
||
3 ^1A1 -112.3330296305
|
||
1 ^3A1 -112.5721851668
|
||
2 ^3A1 -112.5359782052
|
||
3 ^3A1 -112.4356657907
|
||
1 ^1B1 -112.6136640787
|
||
2 ^1B1 -112.4092128282
|
||
3 ^1B1 -112.2413856948
|
||
1 ^3B1 -112.7112927680
|
||
2 ^3B1 -112.4664369028
|
||
3 ^3B1 -112.2682494290
|
||
1 ^1B2 -112.6136640787
|
||
2 ^1B2 -112.4092128282
|
||
3 ^1B2 -112.2413856948
|
||
1 ^3B2 -112.7112927680
|
||
2 ^3B2 -112.4664369028
|
||
3 ^3B2 -112.2682494290
|
||
1 ^1A2 -112.5040866348
|
||
2 ^1A2 -112.4926432982
|
||
3 ^1A2 -112.0463987797
|
||
1 ^3A2 -112.5359794715
|
||
2 ^3A2 -112.5066174734
|
||
3 ^3A2 -112.0558414848
|
||
|
||
|
||
Total SCF energy: -112.7121927565
|
||
Total RSTAR energy: -112.9929916490
|
||
Total CCSD energy: -112.9995575946
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.4867015 | 13.24382 | 106818.635 | 95.49 |
|
||
| ^1A1 | 2 | 0.5827244 | 15.85674 | 127893.211 | 94.52 |
|
||
| ^1A1 | 3 | 0.6629120 | 18.03875 | 145492.369 | 94.37 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.4117875 | 11.20531 | 90376.918 | 99.21 |
|
||
| ^3A1 | 2 | 0.4496745 | 12.23627 | 98692.144 | 99.05 |
|
||
| ^3A1 | 3 | 0.5548022 | 15.09694 | 121765.013 | 98.57 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.3756925 | 10.22311 | 82454.973 | 94.69 |
|
||
| ^1B1 | 2 | 0.5814417 | 15.82183 | 127611.709 | 91.30 |
|
||
| ^1B1 | 3 | 0.7448727 | 20.26902 | 163480.650 | 94.94 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.2815225 | 7.66062 | 61787.037 | 99.13 |
|
||
| ^3B1 | 2 | 0.5273565 | 14.35010 | 115741.365 | 98.35 |
|
||
| ^3B1 | 3 | 0.7175823 | 19.52641 | 157491.115 | 98.44 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.3756925 | 10.22311 | 82454.973 | 94.69 |
|
||
| ^1B2 | 2 | 0.5814417 | 15.82183 | 127611.709 | 91.30 |
|
||
| ^1B2 | 3 | 0.7448727 | 20.26902 | 163480.650 | 94.94 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.2815225 | 7.66062 | 61787.037 | 99.13 |
|
||
| ^3B2 | 2 | 0.5273565 | 14.35010 | 115741.365 | 98.35 |
|
||
| ^3B2 | 3 | 0.7175823 | 19.52641 | 157491.115 | 98.44 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.4819978 | 13.11583 | 105786.299 | 96.10 |
|
||
| ^1A2 | 2 | 0.4867015 | 13.24382 | 106818.629 | 93.63 |
|
||
| ^1A2 | 3 | 0.8401139 | 22.86066 | 184383.685 | 2.19 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.4496745 | 12.23627 | 98692.154 | 99.05 |
|
||
| ^3A2 | 2 | 0.4730718 | 12.87294 | 103827.261 | 98.33 |
|
||
| ^3A2 | 3 | 0.7993222 | 21.75066 | 175430.951 | 2.89 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -112.5128560798
|
||
2 ^1A1 -112.4168332416
|
||
3 ^1A1 -112.3366455770
|
||
1 ^3A1 -112.5877700514
|
||
2 ^3A1 -112.5498830944
|
||
3 ^3A1 -112.4447553665
|
||
1 ^1B1 -112.6238650899
|
||
2 ^1B1 -112.4181158597
|
||
3 ^1B1 -112.2546849399
|
||
1 ^3B1 -112.7180351390
|
||
2 ^3B1 -112.4722011289
|
||
3 ^3B1 -112.2819752709
|
||
1 ^1B2 -112.6238650899
|
||
2 ^1B2 -112.4181158597
|
||
3 ^1B2 -112.2546849399
|
||
1 ^3B2 -112.7180351390
|
||
2 ^3B2 -112.4722011289
|
||
3 ^3B2 -112.2819752709
|
||
1 ^1A2 -112.5175597474
|
||
2 ^1A2 -112.5128561055
|
||
3 ^1A2 -112.1594437014
|
||
1 ^3A2 -112.5498830507
|
||
2 ^3A2 -112.5264857801
|
||
3 ^3A2 -112.2002353605
|
||
|
||
|
||
Total SCF energy: -112.7121927565
|
||
Total RSTAR energy: -112.9995575946
|
||
Total CC3 energy: -113.0083803125
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.4853089 | 13.20593 | 106512.997 | 94.72 |
|
||
| ^1A1 | 2 | 0.5779901 | 15.72791 | 126854.158 | 93.59 |
|
||
| ^1A1 | 3 | 0.6573779 | 17.88816 | 144277.775 | 92.61 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.4138602 | 11.26171 | 90831.816 | 99.10 |
|
||
| ^3A1 | 2 | 0.4507080 | 12.26439 | 98918.976 | 98.91 |
|
||
| ^3A1 | 3 | 0.5496478 | 14.95668 | 120633.752 | 98.32 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.3728277 | 10.14516 | 81826.213 | 93.76 |
|
||
| ^1B1 | 2 | 0.5780359 | 15.72916 | 126864.205 | 87.56 |
|
||
| ^1B1 | 3 | 0.7432643 | 20.22525 | 163127.648 | 93.03 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.2794223 | 7.60347 | 61326.109 | 98.99 |
|
||
| ^3B1 | 2 | 0.5279042 | 14.36500 | 115861.582 | 97.71 |
|
||
| ^3B1 | 3 | 0.7086813 | 19.28420 | 155537.555 | 57.12 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.3728277 | 10.14516 | 81826.213 | 93.76 |
|
||
| ^1B2 | 2 | 0.5780359 | 15.72916 | 126864.205 | 87.56 |
|
||
| ^1B2 | 3 | 0.7432643 | 20.22525 | 163127.648 | 93.03 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.2794223 | 7.60347 | 61326.109 | 98.99 |
|
||
| ^3B2 | 2 | 0.5279042 | 14.36500 | 115861.582 | 97.71 |
|
||
| ^3B2 | 3 | 0.7086813 | 19.28420 | 155537.555 | 57.12 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.4816547 | 13.10649 | 105710.983 | 95.47 |
|
||
| ^1A2 | 2 | 0.4853084 | 13.20591 | 106512.873 | 92.40 |
|
||
| ^1A2 | 3 | 0.7599476 | 20.67923 | 166789.211 | 2.31 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.4506908 | 12.26392 | 98915.202 | 98.91 |
|
||
| ^3A2 | 2 | 0.4716715 | 12.83484 | 103519.933 | 97.96 |
|
||
| ^3A2 | 3 | 0.7166345 | 19.50062 | 157283.096 | 4.98 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -112.5230713838
|
||
2 ^1A1 -112.4303902359
|
||
3 ^1A1 -112.3510023932
|
||
1 ^3A1 -112.5945201033
|
||
2 ^3A1 -112.5576722922
|
||
3 ^3A1 -112.4587324913
|
||
1 ^1B1 -112.6355526507
|
||
2 ^1B1 -112.4303444558
|
||
3 ^1B1 -112.2651160508
|
||
1 ^3B1 -112.7289579991
|
||
2 ^3B1 -112.4804760984
|
||
3 ^3B1 -112.2996990592
|
||
1 ^1B2 -112.6355526507
|
||
2 ^1B2 -112.4303444558
|
||
3 ^1B2 -112.2651160508
|
||
1 ^3B2 -112.7289579991
|
||
2 ^3B2 -112.4804760984
|
||
3 ^3B2 -112.2996990592
|
||
1 ^1A2 -112.5267256289
|
||
2 ^1A2 -112.5230719486
|
||
3 ^1A2 -112.2484327447
|
||
1 ^3A2 -112.5576894844
|
||
2 ^3A2 -112.5367087869
|
||
3 ^3A2 -112.2917457929
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 1378.252 181.266
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 14:39:54 2019
|
||
Host name : nazare065.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 22 minutes 59 seconds
|
||
Total wall time used in DALTON: 3 minutes 1 second
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 14:39:54 2019
|
||
Host name : nazare065.cluster
|