10399 lines
397 KiB
Plaintext
10399 lines
397 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:
|
||
|
||
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
|
||
the written permission of the authors or their representatives.
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See the home page "http://daltonprogram.org" for further information.
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|
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If results obtained with this code are published,
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the appropriate citations would be both of:
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|
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K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
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||
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
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||
P. Dahle, E. K. Dalskov, U. Ekstroem,
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||
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
|
||
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
|
||
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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||
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
|
||
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)
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||
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
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||
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
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||
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
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||
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
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||
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
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||
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
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||
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
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||
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
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||
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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||
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
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||
David P. Tew, University of Bristol, England (CCSD(R12))
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||
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
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||
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
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||
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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--------------------------------------------------------------------------------
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Date and time (Linux) : Wed Oct 9 12:13:34 2019
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Host name : nazare070.cluster
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* Work memory size : 6400000000 = 47.684 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/F2/TZ-FC
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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||
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Compilation information
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-----------------------
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Who compiled | blondel-a
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Host | jaws.cluster
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||
System | Linux-3.10.0-862.9.1.el7.x86_64
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||
CMake generator | Unix Makefiles
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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
|
||
| ibraries_2018.3.222/linux/bin/intel64/icc
|
||
C compiler version | icc (ICC) 18.0.3 20180410
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||
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/icpc
|
||
C++ compiler version | icpc (ICC) 18.0.3 20180410
|
||
Static linking | ON
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||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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||
Git branch | master
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||
Configuration time | 2018-07-26 15:11:23.544354
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|
||
|
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Content of the .dal input file
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||
----------------------------------
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|
||
**DALTON INPUT
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||
.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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||
.DEROVL
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||
.DERHAM
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||
**WAVE FUNCTIONS
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||
.CC
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||
*CC INP
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||
.CC2
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||
.CCSD
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||
.CC3
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||
.FREEZE
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||
2 0
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*CCEXCI
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||
.NCCEXCI
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||
3 3 3 3 3 3 3 3
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3 3 3 3 3 3 3 3
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||
**END OF DALTON INPUT
|
||
|
||
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||
Content of the .mol file
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||
----------------------------
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BASIS
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||
cc-pVTZ
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||
N2/Scan
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Dalton Run w/o symmetry
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||
AtomTypes=1 Charge=0 Cartesian
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||
Charge=9.0 Atoms=2
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||
F 0.0000000 0.0000000000 0.000
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||
F 0.00000000 0.0000000000 3.500
|
||
|
||
|
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*******************************************************************
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*********** Output from DALTON general input processing ***********
|
||
*******************************************************************
|
||
|
||
--------------------------------------------------------------------------------
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Overall default print level: 0
|
||
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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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: N2/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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Atomic type no. 1
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--------------------
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Nuclear charge: 9.00000
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Number of symmetry independent centers: 2
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 9 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
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|
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|
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SYMADD: Requested addition of symmetry
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--------------------------------------
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|
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Symmetry test threshold: 5.00E-06
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|
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@ The molecule is centered at center of mass and rotated
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@ so principal axes of inertia are along coordinate axes.
|
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|
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Symmetry class found: D(oo,h)
|
||
|
||
Symmetry Independent Centres
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||
----------------------------
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||
9 : 0.00000000 0.00000000 1.75000000 Isotope 1
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||
|
||
The following elements were found: X Y Z
|
||
|
||
|
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SYMGRP: Point group information
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||
-------------------------------
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||
|
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@ Full point group is: D(oo,h)
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||
@ Represented as: D2h
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||
|
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@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
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||
|
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* The point group was generated by:
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||
|
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Reflection in the yz-plane
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||
Reflection in the xz-plane
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||
Reflection in the xy-plane
|
||
|
||
* Group multiplication table
|
||
|
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| E C2z C2y C2x i Oxy Oxz Oyz
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||
-----+----------------------------------------
|
||
E | E C2z C2y C2x i Oxy Oxz Oyz
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||
C2z | C2z E C2x C2y Oxy i Oyz Oxz
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||
C2y | C2y C2x E C2z Oxz Oyz i Oxy
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||
C2x | C2x C2y C2z E Oyz Oxz Oxy i
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||
i | i Oxy Oxz Oyz E C2z C2y C2x
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||
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
|
||
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
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||
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
|
||
|
||
* Character table
|
||
|
||
| E C2z C2y C2x i Oxy Oxz Oyz
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||
-----+----------------------------------------
|
||
Ag | 1 1 1 1 1 1 1 1
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||
B3u | 1 -1 -1 1 -1 1 1 -1
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||
B2u | 1 -1 1 -1 -1 1 -1 1
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||
B1g | 1 1 -1 -1 1 1 -1 -1
|
||
B1u | 1 1 -1 -1 -1 -1 1 1
|
||
B2g | 1 -1 1 -1 1 -1 1 -1
|
||
B3g | 1 -1 -1 1 1 -1 -1 1
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||
Au | 1 1 1 1 -1 -1 -1 -1
|
||
|
||
* Direct product table
|
||
|
||
| Ag B3u B2u B1g B1u B2g B3g Au
|
||
-----+----------------------------------------
|
||
Ag | Ag B3u B2u B1g B1u B2g B3g Au
|
||
B3u | B3u Ag B1g B2u B2g B1u Au B3g
|
||
B2u | B2u B1g Ag B3u B3g Au B1u B2g
|
||
B1g | B1g B2u B3u Ag Au B3g B2g B1u
|
||
B1u | B1u B2g B3g Au Ag B3u B2u B1g
|
||
B2g | B2g B1u Au B3g B3u Ag B1g B2u
|
||
B3g | B3g Au B1u B2g B2u B1g Ag B3u
|
||
Au | Au B3g B2g B1u B1g B2u B3u Ag
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
F _1 18.998403
|
||
F _2 18.998403
|
||
|
||
Total mass: 37.996806 amu
|
||
Natural abundance: 100.000 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 1
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVTZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
F 2 9.0000 47 35 [10s5p2d1f|4s3p2d1f]
|
||
----------------------------------------------------------------------
|
||
total: 2 18.0000 94 70
|
||
----------------------------------------------------------------------
|
||
Cartesian basis used.
|
||
(Note that d, f, ... atomic GTOs are not all normalized.)
|
||
|
||
Threshold for neglecting AO integrals: 1.00D-12
|
||
|
||
|
||
Cartesian Coordinates (a.u.)
|
||
----------------------------
|
||
|
||
Total number of coordinates: 6
|
||
F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.7500000000
|
||
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.7500000000
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 F z [ 3 - 6 ]/2
|
||
|
||
Symmetry B3u ( 2)
|
||
|
||
2 F x [ 1 + 4 ]/2
|
||
|
||
Symmetry B2u ( 3)
|
||
|
||
3 F y [ 2 + 5 ]/2
|
||
|
||
Symmetry B1u ( 5)
|
||
|
||
4 F z [ 3 + 6 ]/2
|
||
|
||
Symmetry B2g ( 6)
|
||
|
||
5 F x [ 1 - 4 ]/2
|
||
|
||
Symmetry B3g ( 7)
|
||
|
||
6 F y [ 2 - 5 ]/2
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
F _1 F _2
|
||
------ ------
|
||
F _1: 0.000000
|
||
F _2: 1.852120 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.8521 Angstrom ( 3.5000 Bohr)
|
||
between atoms 2 and 1, "F _2" and "F _1".
|
||
|
||
Min YX interatomic separation is 1.8521 Angstrom ( 3.5000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 32.585580 0.000000 1.000000 0.000000
|
||
IC 32.585580 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 15509.28 MHz ( 0.517334 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 23.142857142857 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 16 8 8 3 16 8 8 3
|
||
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 F s 1 + 2
|
||
2 F s 3 + 4
|
||
3 F s 5 + 6
|
||
4 F s 7 + 8
|
||
5 F pz 13 - 14
|
||
6 F pz 19 - 20
|
||
7 F pz 25 - 26
|
||
8 F dxx 27 + 28
|
||
9 F dyy 33 + 34
|
||
10 F dzz 37 + 38
|
||
11 F dxx 39 + 40
|
||
12 F dyy 45 + 46
|
||
13 F dzz 49 + 50
|
||
14 F fxxz 55 - 56
|
||
15 F fyyz 65 - 66
|
||
16 F fzzz 69 - 70
|
||
|
||
|
||
Symmetry B3u( 2)
|
||
|
||
17 F px 9 + 10
|
||
18 F px 15 + 16
|
||
19 F px 21 + 22
|
||
20 F dxz 31 - 32
|
||
21 F dxz 43 - 44
|
||
22 F fxxx 51 + 52
|
||
23 F fxyy 57 + 58
|
||
24 F fxzz 61 + 62
|
||
|
||
|
||
Symmetry B2u( 3)
|
||
|
||
25 F py 11 + 12
|
||
26 F py 17 + 18
|
||
27 F py 23 + 24
|
||
28 F dyz 35 - 36
|
||
29 F dyz 47 - 48
|
||
30 F fxxy 53 + 54
|
||
31 F fyyy 63 + 64
|
||
32 F fyzz 67 + 68
|
||
|
||
|
||
Symmetry B1g( 4)
|
||
|
||
33 F dxy 29 + 30
|
||
34 F dxy 41 + 42
|
||
35 F fxyz 59 - 60
|
||
|
||
|
||
Symmetry B1u( 5)
|
||
|
||
36 F s 1 - 2
|
||
37 F s 3 - 4
|
||
38 F s 5 - 6
|
||
39 F s 7 - 8
|
||
40 F pz 13 + 14
|
||
41 F pz 19 + 20
|
||
42 F pz 25 + 26
|
||
43 F dxx 27 - 28
|
||
44 F dyy 33 - 34
|
||
45 F dzz 37 - 38
|
||
46 F dxx 39 - 40
|
||
47 F dyy 45 - 46
|
||
48 F dzz 49 - 50
|
||
49 F fxxz 55 + 56
|
||
50 F fyyz 65 + 66
|
||
51 F fzzz 69 + 70
|
||
|
||
|
||
Symmetry B2g( 6)
|
||
|
||
52 F px 9 - 10
|
||
53 F px 15 - 16
|
||
54 F px 21 - 22
|
||
55 F dxz 31 + 32
|
||
56 F dxz 43 + 44
|
||
57 F fxxx 51 - 52
|
||
58 F fxyy 57 - 58
|
||
59 F fxzz 61 - 62
|
||
|
||
|
||
Symmetry B3g( 7)
|
||
|
||
60 F py 11 - 12
|
||
61 F py 17 - 18
|
||
62 F py 23 - 24
|
||
63 F dyz 35 + 36
|
||
64 F dyz 47 + 48
|
||
65 F fxxy 53 - 54
|
||
66 F fyyy 63 - 64
|
||
67 F fyzz 67 - 68
|
||
|
||
|
||
Symmetry Au ( 8)
|
||
|
||
68 F dxy 29 - 30
|
||
69 F dxy 41 - 42
|
||
70 F fxyz 59 + 60
|
||
|
||
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
|
||
|
||
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
|
||
|
||
|
||
.---------------------------------------.
|
||
| Starting in Integral Section (HERMIT) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
***************************************************************************************
|
||
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
||
***************************************************************************************
|
||
|
||
|
||
|
||
*************************************************************************
|
||
****************** Output from HERMIT input processing ******************
|
||
*************************************************************************
|
||
|
||
|
||
Default print level: 1
|
||
|
||
* Nuclear model: Point charge
|
||
|
||
Calculation of one- and two-electron Hamiltonian integrals.
|
||
|
||
The following one-electron property integrals are calculated as requested:
|
||
- overlap integrals
|
||
- dipole length integrals
|
||
- Geometrical derivatives of overlap integrals
|
||
- Geometrical derivatives of one-electron Hamiltonian integrals
|
||
|
||
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
|
||
|
||
************************************************************************
|
||
************************** Output from HERINT **************************
|
||
************************************************************************
|
||
|
||
|
||
|
||
Nuclear contribution to dipole moments
|
||
--------------------------------------
|
||
|
||
All dipole components are zero by symmetry
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 405067 ( 13.1% )
|
||
HERMIT - Megabytes written: 4.644
|
||
|
||
Time used in TWOINT is 0.31 seconds
|
||
Total CPU time used in HERMIT: 0.33 seconds
|
||
Total wall time used in HERMIT: 0.09 seconds
|
||
|
||
|
||
.----------------------------------.
|
||
| End of Integral Section (HERMIT) |
|
||
`----------------------------------'
|
||
|
||
|
||
|
||
.--------------------------------------------.
|
||
| Starting in Wave Function Section (SIRIUS) |
|
||
`--------------------------------------------'
|
||
|
||
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
|
||
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
|
||
|
||
*** Output from Huckel module :
|
||
|
||
Using EWMO model: F
|
||
Using EHT model: T
|
||
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
|
||
|
||
Huckel EHT eigenvalues for symmetry : 1
|
||
-26.383723 -1.642927 -0.793667
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.761246
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.761246
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-26.382471 -1.526705 -0.640908
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.698754
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.698754
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 12:13:34 2019
|
||
Host name : nazare070.cluster
|
||
|
||
Title lines from ".mol" input file:
|
||
N2/Scan
|
||
Dalton Run w/o symmetry
|
||
|
||
Print level on unit LUPRI = 2 is 0
|
||
Print level on unit LUW4 = 2 is 5
|
||
|
||
@ (Integral direct) CC calculation.
|
||
|
||
@ This is a combination run starting with
|
||
@ a restricted, closed shell Hartree-Fock calculation
|
||
|
||
|
||
Initial molecular orbitals are obtained according to
|
||
".MOSTART EHT " input option
|
||
|
||
Wave function specification
|
||
============================
|
||
|
||
For the specification of the Coupled Cluster: see later.
|
||
|
||
@ Wave function type --- CC ---
|
||
@ Number of closed shell electrons 18
|
||
@ Number of electrons in active shells 0
|
||
@ Total charge of the molecule 0
|
||
|
||
@ Spin multiplicity and 2 M_S 1 0
|
||
@ Total number of symmetries 8 (point group: D2h)
|
||
@ Reference state symmetry 1 (irrep name : Ag )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
|
||
@ | Ag B3u B2u B1g B1u B2g B3g Au
|
||
--- | --- --- --- --- --- --- --- ---
|
||
@ Total number of orbitals 70 | 16 8 8 3 16 8 8 3
|
||
@ Number of basis functions 70 | 16 8 8 3 16 8 8 3
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
|
||
-Implicit frozen core calculation
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 18 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
@ 1 -198.596453815 1.19D+00 -1.99D+02 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.002179
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -198.643712377 2.24D-01 -4.73D-02 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.002810
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -198.645989832 4.44D-02 -2.28D-03 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.002706
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -198.646165520 1.12D-02 -1.76D-04 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.002629
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -198.646174198 1.16D-03 -8.68D-06 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.002626
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -198.646174282 2.51D-04 -8.33D-08 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.002620
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -198.646174284 6.85D-05 -2.42D-09 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.002623
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -198.646174284 6.74D-06 -2.57D-10 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.002622
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -198.646174284 5.96D-07 -3.92D-12 3 1 1 0 2 1 1 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -198.646174284226 5.96D-07
|
||
- total time used in SIRFCK : 0.00 seconds
|
||
|
||
|
||
*** SCF orbital energy analysis ***
|
||
|
||
Only the 20 lowest virtual orbital energies printed in each symmetry.
|
||
|
||
Number of electrons : 18
|
||
Orbital occupations : 3 1 1 0 2 1 1 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 Ag -26.45198509 -1.64839224 -0.61898981 0.66859388 0.99886964
|
||
1.89195526 2.18676502 3.20217993 3.82874894 7.19387992
|
||
7.28915561 8.47050765 8.74185236 8.94890675 12.96615527
|
||
22.08097751
|
||
|
||
2 B3u -0.76179188 0.78202639 2.04791116 3.82845899 7.24548931
|
||
7.33053331 8.62641131 8.83327988
|
||
|
||
3 B2u -0.76179188 0.78202639 2.04791116 3.82845899 7.24548931
|
||
7.33053331 8.62641131 8.83327988
|
||
|
||
4 B1g 2.18676502 7.28915561 8.74185236
|
||
|
||
5 B1u -26.45187809 -1.57056080 -0.12034455 0.75635452 1.16940610
|
||
2.23135748 2.95040801 3.36104545 4.16703885 7.29660353
|
||
7.31021362 8.77305697 9.04583346 9.63083345 13.79955871
|
||
22.14561800
|
||
|
||
6 B2g -0.71778858 0.92967784 2.40355518 3.92294272 7.29844723
|
||
7.33090790 8.87624273 8.97436172
|
||
|
||
7 B3g -0.71778858 0.92967784 2.40355518 3.92294272 7.29844723
|
||
7.33090790 8.87624273 8.97436172
|
||
|
||
8 Au 2.23135748 7.29660353 8.77305697
|
||
|
||
E(LUMO) : -0.12034455 au (symmetry 5)
|
||
- E(HOMO) : -0.61898981 au (symmetry 1)
|
||
------------------------------------------
|
||
gap : 0.49864525 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.135 0.027
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -198.646174284226
|
||
@ Nuclear repulsion: 23.142857142857
|
||
@ Electronic energy: -221.789031427083
|
||
|
||
@ Final gradient norm: 0.000000595590
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 12:13:34 2019
|
||
Host name : nazare070.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 9Oct19 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (Ag )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :s 0.7038 -0.0036 0.0072 0.0432 -0.0200 0.1319 -0.0000
|
||
2 F :s -0.0119 0.6833 0.1080 -0.2034 0.0089 0.5912 -0.0000
|
||
3 F :s 0.0038 0.0046 0.0006 -0.5090 0.0694 -0.1923 -0.0000
|
||
4 F :s 0.0013 -0.0072 -0.0092 2.0804 -0.0877 0.1151 0.0000
|
||
5 F :pz -0.0010 -0.0190 0.6094 0.0058 -0.2489 -0.4458 0.0000
|
||
6 F :pz 0.0004 -0.0107 0.0205 -0.0971 -1.0292 0.6078 -0.0000
|
||
7 F :pz 0.0003 -0.0008 0.0445 0.1847 0.9402 0.0688 -0.0000
|
||
8 F :dxx 0.0009 0.0009 -0.0002 -0.0526 0.0109 -0.0328 0.0036
|
||
9 F :dyy 0.0009 0.0009 -0.0002 -0.0526 0.0109 -0.0328 -0.0036
|
||
10 F :dzz 0.0008 0.0006 -0.0013 -0.0497 0.0023 -0.0196 -0.0000
|
||
11 F :dxx 0.0016 0.0007 0.0049 -0.3556 0.0198 0.0480 -0.3544
|
||
12 F :dyy 0.0016 0.0007 0.0049 -0.3556 0.0198 0.0480 0.3544
|
||
13 F :dzz 0.0015 0.0039 -0.0113 -0.3757 0.1005 -0.5099 -0.0000
|
||
14 F :fxxz 0.0000 0.0011 -0.0028 0.0049 0.0768 -0.0552 0.0012
|
||
15 F :fyyz 0.0000 0.0011 -0.0028 0.0049 0.0768 -0.0552 -0.0012
|
||
16 F :fzzz 0.0000 0.0005 0.0003 0.0076 0.0699 -0.0443 0.0000
|
||
|
||
Orbital 8 9 10 11 12 13
|
||
1 F :s 0.6780 -0.0158 -0.1163 -0.0000 0.0834 -0.0000
|
||
2 F :s 3.0552 -0.1160 -0.3356 -0.0000 0.2200 -0.0000
|
||
3 F :s -0.9900 0.0136 0.1181 0.0000 -0.0968 0.0000
|
||
4 F :s 0.6959 -0.0779 0.1679 -0.0000 -0.1206 -0.0000
|
||
5 F :pz -0.1035 -2.4882 -0.2339 0.0000 0.1842 0.0000
|
||
6 F :pz 0.2900 4.2809 -0.0672 -0.0000 1.5617 0.0000
|
||
7 F :pz -0.0293 0.1120 0.0711 0.0000 -0.2791 -0.0000
|
||
8 F :dxx -0.1470 -0.0060 0.0419 -0.0008 -0.1996 -0.4093
|
||
9 F :dyy -0.1470 -0.0060 0.0419 0.0008 -0.1996 0.4093
|
||
10 F :dzz -0.1319 0.0197 -0.0038 -0.0000 0.3504 0.0000
|
||
11 F :dxx -0.8259 -0.0132 0.0056 -0.0014 0.0738 0.2026
|
||
12 F :dyy -0.8259 -0.0132 0.0056 0.0014 0.0738 -0.2026
|
||
13 F :dzz -0.7129 0.0925 -0.0019 0.0000 -0.1542 -0.0000
|
||
14 F :fxxz -0.0294 -0.3253 0.3180 -0.3535 -0.2368 0.0010
|
||
15 F :fyyz -0.0294 -0.3253 0.3180 0.3535 -0.2368 -0.0010
|
||
16 F :fzzz -0.0167 -0.3008 -0.1268 0.0000 -0.3191 -0.0000
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :px 0.7043 -0.2567 0.0060 -2.4581 -0.0017 0.0000 -0.0082
|
||
2 F :px -0.0098 -0.8229 -0.1061 4.0756 -0.0305 0.0000 0.1864
|
||
3 F :px -0.0076 0.9247 0.1028 0.2155 0.0175 0.0000 -0.0468
|
||
4 F :dxz -0.0009 -0.0005 -0.0146 0.0036 -0.0305 -0.0000 0.8128
|
||
5 F :dxz -0.0036 -0.0189 0.6993 -0.0199 -0.0024 0.0000 -0.3835
|
||
6 F :fxxx 0.0002 0.0588 0.0094 -0.2952 0.1163 -0.1443 -0.0225
|
||
7 F :fxyy 0.0002 0.0588 0.0094 -0.2952 0.1163 0.4330 -0.0225
|
||
8 F :fxzz 0.0024 0.0580 0.0020 -0.2913 -0.4418 0.0000 -0.0473
|
||
|
||
Orbital 8
|
||
1 F :px 0.0298
|
||
2 F :px 3.2699
|
||
3 F :px -0.4285
|
||
4 F :dxz -0.0366
|
||
5 F :dxz 0.0107
|
||
6 F :fxxx -0.5453
|
||
7 F :fxyy -0.5453
|
||
8 F :fxzz -0.5487
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :py 0.7043 -0.2567 0.0060 -2.4581 -0.0017 0.0000 -0.0082
|
||
2 F :py -0.0098 -0.8229 -0.1061 4.0756 -0.0305 -0.0000 0.1864
|
||
3 F :py -0.0076 0.9247 0.1028 0.2155 0.0175 0.0000 -0.0468
|
||
4 F :dyz -0.0009 -0.0005 -0.0146 0.0036 -0.0305 0.0000 0.8128
|
||
5 F :dyz -0.0036 -0.0189 0.6993 -0.0199 -0.0024 -0.0000 -0.3835
|
||
6 F :fxxy 0.0002 0.0588 0.0094 -0.2952 0.1163 0.4330 -0.0225
|
||
7 F :fyyy 0.0002 0.0588 0.0094 -0.2952 0.1163 -0.1443 -0.0225
|
||
8 F :fyzz 0.0024 0.0580 0.0020 -0.2913 -0.4418 0.0000 -0.0473
|
||
|
||
Orbital 8
|
||
1 F :py 0.0298
|
||
2 F :py 3.2699
|
||
3 F :py -0.4285
|
||
4 F :dyz -0.0366
|
||
5 F :dyz 0.0107
|
||
6 F :fxxy -0.5453
|
||
7 F :fyyy -0.5453
|
||
8 F :fyzz -0.5487
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 F :dxy -0.0072 0.0016 0.8186
|
||
2 F :dxy 0.7088 0.0028 -0.4053
|
||
3 F :fxyz -0.0025 0.7070 -0.0021
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :s 0.7036 -0.0011 0.0006 0.0264 -0.0490 0.0000 -0.1052
|
||
2 F :s -0.0125 0.7159 -0.1024 -0.1612 -0.3528 0.0000 -0.4931
|
||
3 F :s 0.0041 0.0041 -0.0081 -0.3719 -0.4989 -0.0000 -0.1533
|
||
4 F :s 0.0008 -0.0042 -0.0177 1.5194 2.8754 -0.0000 1.4660
|
||
5 F :pz -0.0008 0.0395 0.7108 -0.1754 0.0623 -0.0000 -0.3072
|
||
6 F :pz 0.0000 0.0007 -0.0397 -0.6178 0.7935 0.0000 0.8398
|
||
7 F :pz 0.0005 -0.0051 0.1379 0.7284 -1.4908 0.0000 -0.8136
|
||
8 F :dxx 0.0010 0.0009 -0.0013 -0.0381 -0.0367 -0.0023 -0.0099
|
||
9 F :dyy 0.0010 0.0009 -0.0013 -0.0381 -0.0367 0.0023 -0.0099
|
||
10 F :dzz 0.0008 0.0000 -0.0006 -0.0360 -0.0494 -0.0000 0.0081
|
||
11 F :dxx 0.0018 0.0017 -0.0063 -0.2598 -0.3696 0.3556 -0.3480
|
||
12 F :dyy 0.0018 0.0017 -0.0063 -0.2598 -0.3696 -0.3556 -0.3480
|
||
13 F :dzz 0.0016 -0.0006 -0.0008 -0.2738 -0.4013 0.0000 0.3627
|
||
14 F :fxxz 0.0001 -0.0002 0.0032 0.0431 -0.0469 0.0002 -0.0685
|
||
15 F :fyyz 0.0001 -0.0002 0.0032 0.0431 -0.0469 -0.0002 -0.0685
|
||
16 F :fzzz 0.0001 -0.0000 0.0044 0.0429 -0.0521 -0.0000 -0.0536
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 F :s 0.6057 0.0690 -0.0000 0.1069 -0.0000
|
||
2 F :s 2.8016 0.4560 -0.0000 0.3302 -0.0000
|
||
3 F :s -1.0357 -0.2496 0.0000 -0.1493 0.0000
|
||
4 F :s 1.4875 0.9604 0.0000 0.0681 0.0000
|
||
5 F :pz 0.5470 -2.4512 -0.0000 0.0878 0.0000
|
||
6 F :pz -0.8273 3.9251 0.0000 0.3910 -0.0000
|
||
7 F :pz -0.3976 -0.1113 -0.0000 -0.1703 0.0000
|
||
8 F :dxx -0.1394 -0.0175 0.0049 -0.0597 0.4100
|
||
9 F :dyy -0.1394 -0.0175 -0.0049 -0.0597 -0.4100
|
||
10 F :dzz -0.1345 -0.0324 0.0000 0.0364 0.0000
|
||
11 F :dxx -0.8952 -0.2609 -0.0017 -0.0470 -0.2062
|
||
12 F :dyy -0.8952 -0.2609 0.0017 -0.0470 0.2062
|
||
13 F :dzz -0.7578 -0.2540 -0.0000 -0.0482 -0.0000
|
||
14 F :fxxz 0.0674 -0.2516 -0.3536 0.1926 0.0046
|
||
15 F :fyyz 0.0674 -0.2516 0.3536 0.1926 -0.0046
|
||
16 F :fzzz 0.0638 -0.2764 -0.0000 -0.2528 0.0000
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :px 0.7314 -0.1966 0.0860 -2.4921 0.0251 -0.0000 -0.0450
|
||
2 F :px -0.0081 -0.9205 0.0037 4.1450 -0.1296 0.0000 -0.8480
|
||
3 F :px -0.0062 1.1339 -0.1841 0.0749 0.0374 -0.0000 0.0899
|
||
4 F :dxz -0.0004 0.0015 0.0035 0.0047 -0.0500 0.0000 -0.7895
|
||
5 F :dxz 0.0009 0.0326 0.7265 0.0557 0.0054 -0.0000 0.4231
|
||
6 F :fxxx 0.0002 0.0643 -0.0008 -0.2943 -0.0968 -0.1443 0.1585
|
||
7 F :fxyy 0.0002 0.0643 -0.0008 -0.2943 -0.0968 0.4330 0.1585
|
||
8 F :fxzz 0.0018 0.0634 0.0063 -0.2926 0.4615 -0.0000 0.1185
|
||
|
||
Orbital 8
|
||
1 F :px -0.0687
|
||
2 F :px 3.3653
|
||
3 F :px -0.5063
|
||
4 F :dxz -0.2410
|
||
5 F :dxz 0.1473
|
||
6 F :fxxx -0.5415
|
||
7 F :fxyy -0.5415
|
||
8 F :fxzz -0.5444
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :py 0.7314 -0.1966 0.0860 -2.4921 0.0251 0.0000 -0.0450
|
||
2 F :py -0.0081 -0.9205 0.0037 4.1450 -0.1296 -0.0000 -0.8480
|
||
3 F :py -0.0062 1.1339 -0.1841 0.0749 0.0374 0.0000 0.0899
|
||
4 F :dyz -0.0004 0.0015 0.0035 0.0047 -0.0500 0.0000 -0.7895
|
||
5 F :dyz 0.0009 0.0326 0.7265 0.0557 0.0054 -0.0000 0.4231
|
||
6 F :fxxy 0.0002 0.0643 -0.0008 -0.2943 -0.0968 0.4330 0.1585
|
||
7 F :fyyy 0.0002 0.0643 -0.0008 -0.2943 -0.0968 -0.1443 0.1585
|
||
8 F :fyzz 0.0018 0.0634 0.0063 -0.2926 0.4615 0.0000 0.1185
|
||
|
||
Orbital 8
|
||
1 F :py -0.0687
|
||
2 F :py 3.3653
|
||
3 F :py -0.5063
|
||
4 F :dyz -0.2410
|
||
5 F :dyz 0.1473
|
||
6 F :fxxy -0.5415
|
||
7 F :fyyy -0.5415
|
||
8 F :fyzz -0.5444
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 F :dxy -0.0046 -0.0098 -0.8199
|
||
2 F :dxy 0.7113 0.0035 0.4124
|
||
3 F :fxyz 0.0003 0.7071 -0.0092
|
||
|
||
Total CPU time used in SIRIUS : 0.17 seconds
|
||
Total wall time used in SIRIUS : 0.03 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 12:13:34 2019
|
||
Host name : nazare070.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
I am freezing!
|
||
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.4520
|
||
Freezing HF-orbital 36 of symmetry 5 and with orbital energy -26.4519
|
||
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 68
|
||
Number of t2 amplitudes : 12107
|
||
Total number of amplitudes in ccsd : 12175
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -199.2256760434810872
|
||
Iter. 1: Coupled cluster CC2 energy : -199.2256592364521737
|
||
Iter. 2: Coupled cluster CC2 energy : -199.2393755629476004
|
||
Iter. 3: Coupled cluster CC2 energy : -199.2441399335030212
|
||
Iter. 4: Coupled cluster CC2 energy : -199.2441319903406338
|
||
Iter. 5: Coupled cluster CC2 energy : -199.2441271208543867
|
||
Iter. 6: Coupled cluster CC2 energy : -199.2441359307158280
|
||
Iter. 7: Coupled cluster CC2 energy : -199.2441382572142459
|
||
Iter. 8: Coupled cluster CC2 energy : -199.2441379600055598
|
||
Iter. 9: Coupled cluster CC2 energy : -199.2441379461013753
|
||
Iter. 10: Coupled cluster CC2 energy : -199.2441379631830500
|
||
Iter. 11: Coupled cluster CC2 energy : -199.2441379567062256
|
||
|
||
CC2 energy converged to within 0.10D-07 is -199.244137956706
|
||
Final 2-norm of the CC vector function: 1.86867821D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.6461742842
|
||
|
||
Total MP2 energy: -199.2256760435
|
||
|
||
Total CC2 energy: -199.2441379567
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 12175
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8346637371 22.7123556354
|
||
2 0.9612440866 26.1567821600
|
||
3 1.0083153394 27.4376561053
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.409474219641822
|
||
@@ 1 2 -198.282893870108239
|
||
@@ 1 3 -198.235822617303540
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.7124 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 59.7455 %
|
||
|
||
Double Excitation Contribution : 40.2545 %
|
||
|
||
||T1||/||T2|| : 1.2183
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 15 | | -0.257080 |
|
||
| 5 5 | 1 1 | 41 | | -0.700258 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 15 1 | 6125 | -0.209264 |
|
||
| 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | -0.571870 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9630
|
||
|
||
Printed all single excitations greater than 0.154590
|
||
|
||
Printed all double excitations greater than 0.126893
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.1568 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 79.5394 %
|
||
|
||
Double Excitation Contribution : 20.4606 %
|
||
|
||
||T1||/||T2|| : 1.9717
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.515210 |
|
||
| 1 1 | 2 2 | 15 | | -0.295572 |
|
||
| 5 5 | 1 1 | 41 | | 0.628747 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 15 1 | 6125 | 0.232407 |
|
||
| 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | -0.341310 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9585
|
||
|
||
Printed all single excitations greater than 0.178370
|
||
|
||
Printed all double excitations greater than 0.090467
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.4377 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.4706 %
|
||
|
||
Double Excitation Contribution : 13.5294 %
|
||
|
||
||T1||/||T2|| : 2.5281
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.337195 |
|
||
| 2 2 | 1 1 | 27 | | -0.532631 |
|
||
| 3 3 | 1 1 | 34 | | -0.532631 |
|
||
| 6 6 | 1 1 | 55 | | 0.298195 |
|
||
| 7 7 | 1 1 | 62 | | 0.298195 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | 6440 | 0.121467 |
|
||
| 7 5 3 1 | 1 1 1 2 | 36 15 | 6664 | 0.121467 |
|
||
| 2 5 6 1 | 1 1 1 2 | 56 15 | 7574 | -0.185885 |
|
||
| 3 5 7 1 | 1 1 1 2 | 63 15 | 7987 | -0.185885 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
Printed all single excitations greater than 0.185979
|
||
|
||
Printed all double excitations greater than 0.073565
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 24282
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 41
|
||
Start vector guessed from diagonal
|
||
... selected element no. 34
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8223198697 22.3764619191
|
||
2 0.9404941517 25.5921477096
|
||
3 0.9708448325 26.4180317459
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.421818086961053
|
||
@@ 1 2 -198.303643804990088
|
||
@@ 1 3 -198.273293124188399
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3765 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0680 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2809 % / 1.6511 %
|
||
|
||
||T1||/||T2|| : 7.1246
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 41 | | 0.971704 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.084027 |
|
||
| 1 5 5 1 | 2 1 1 2 | 44 15 | (-) 6980 | -0.029575 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9758
|
||
|
||
|
||
Printed all single excitations greater than 0.198059
|
||
|
||
|
||
Printed all double excitations greater than 0.027799
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.5921 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0218 %
|
||
|
||
Double Excitation Contribution (+/-): 1.2980 % / 1.6802 %
|
||
|
||
||T1||/||T2|| : 5.7076
|
||
|
||
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 | 27 | | 0.673541 |
|
||
| 3 3 | 1 1 | 34 | | 0.673555 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 6 1 | 1 1 1 2 | 38 8 | (+) 3057 | -0.068239 |
|
||
| 5 3 7 1 | 1 1 1 2 | 41 8 | (+) 4659 | -0.068241 |
|
||
| 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | -0.078377 |
|
||
| 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.078379 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9638
|
||
|
||
|
||
Printed all single excitations greater than 0.196999
|
||
|
||
|
||
Printed all double excitations greater than 0.034515
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.4180 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7029 %
|
||
|
||
Double Excitation Contribution (+/-): 1.8215 % / 2.4756 %
|
||
|
||
||T1||/||T2|| : 4.7193
|
||
|
||
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 | 27 | | -0.691135 |
|
||
| 3 3 | 1 1 | 34 | | 0.691120 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 6 1 | 1 1 1 2 | 38 8 | (+) 3057 | 0.081925 |
|
||
| 5 3 7 1 | 1 1 1 2 | 41 8 | (+) 4659 | -0.081925 |
|
||
| 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | 0.089523 |
|
||
| 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.089524 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
|
||
Printed all single excitations greater than 0.195656
|
||
|
||
|
||
Printed all double excitations greater than 0.041459
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11448
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 38
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0640170749 1.7419932211
|
||
2 0.8711725180 23.7058100997
|
||
3 0.9390599624 25.5531214326
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -199.180120881808080
|
||
@@ 2 2 -198.372965438733360
|
||
@@ 2 3 -198.305077994324762
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.7420 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.0400 %
|
||
|
||
Double Excitation Contribution : 8.9600 %
|
||
|
||
||T1||/||T2|| : 3.1876
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 38 | | 0.950650 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.252565 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
Printed all single excitations greater than 0.190830
|
||
|
||
Printed all double excitations greater than 0.059866
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7058 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.6625 %
|
||
|
||
Double Excitation Contribution : 14.3375 %
|
||
|
||
||T1||/||T2|| : 2.4443
|
||
|
||
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 | 15 | | -0.843866 |
|
||
| 5 6 | 2 1 | 39 | | 0.367019 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.116465 |
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.164315 |
|
||
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | -0.266376 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9789
|
||
|
||
Printed all single excitations greater than 0.185108
|
||
|
||
Printed all double excitations greater than 0.075730
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.5531 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0284 %
|
||
|
||
Double Excitation Contribution : 6.9716 %
|
||
|
||
||T1||/||T2|| : 3.6529
|
||
|
||
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 | 15 | | 0.418477 |
|
||
| 5 6 | 2 1 | 39 | | 0.863945 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.173216 |
|
||
| 6 1 1 5 | 6 9 1 1 | 6 51 | 8376 | -0.087310 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
Printed all single excitations greater than 0.192903
|
||
|
||
Printed all double excitations greater than 0.052807
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 22842
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 38
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0330534081 0.8994289875
|
||
2 0.8542294393 23.2447654773
|
||
3 0.9101577683 24.7666527250
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -199.211084548599018
|
||
@@ 2 2 -198.389908517368838
|
||
@@ 2 3 -198.333980188401426
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.8994 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8417 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3436 % / 1.8147 %
|
||
|
||
||T1||/||T2|| : 6.7330
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 38 | | 0.983969 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.106947 |
|
||
| 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.030948 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9902
|
||
|
||
|
||
Printed all single excitations greater than 0.197830
|
||
|
||
|
||
Printed all double excitations greater than 0.029382
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2448 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8356 %
|
||
|
||
Double Excitation Contribution (+/-): 1.9848 % / 3.1795 %
|
||
|
||
||T1||/||T2|| : 4.2853
|
||
|
||
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 | 15 | | 0.956316 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 9 7 1 1 | 46 47 | (+) 2530 | -0.117275 |
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | 0.072026 |
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | -0.051813 |
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | 0.052562 |
|
||
| 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | -0.128500 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
|
||
Printed all single excitations greater than 0.194767
|
||
|
||
|
||
Printed all double excitations greater than 0.045451
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.7667 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2984 %
|
||
|
||
Double Excitation Contribution (+/-): 1.4671 % / 2.2345 %
|
||
|
||
||T1||/||T2|| : 5.1005
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 2 1 | 39 | | 0.963277 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | 0.099716 |
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | -0.106865 |
|
||
| 6 1 1 5 | 6 9 1 1 | 6 51 | (-) 8376 | 0.039190 |
|
||
| 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | 0.038483 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9758
|
||
|
||
|
||
Printed all single excitations greater than 0.196263
|
||
|
||
|
||
Printed all double excitations greater than 0.038479
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11448
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 41
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0640170749 1.7419932211
|
||
2 0.8711725180 23.7058100997
|
||
3 0.9390599624 25.5531214326
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -199.180120881808080
|
||
@@ 3 2 -198.372965438733360
|
||
@@ 3 3 -198.305077994324762
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.7420 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.0400 %
|
||
|
||
Double Excitation Contribution : 8.9600 %
|
||
|
||
||T1||/||T2|| : 3.1876
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 41 | | 0.950650 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.252565 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
Printed all single excitations greater than 0.190830
|
||
|
||
Printed all double excitations greater than 0.059866
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7058 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.6625 %
|
||
|
||
Double Excitation Contribution : 14.3375 %
|
||
|
||
||T1||/||T2|| : 2.4443
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | -0.843866 |
|
||
| 5 7 | 2 1 | 42 | | 0.367019 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.164315 |
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.116465 |
|
||
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | -0.266376 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9789
|
||
|
||
Printed all single excitations greater than 0.185108
|
||
|
||
Printed all double excitations greater than 0.075730
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.5531 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0284 %
|
||
|
||
Double Excitation Contribution : 6.9716 %
|
||
|
||
||T1||/||T2|| : 3.6529
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.418477 |
|
||
| 5 7 | 2 1 | 42 | | 0.863945 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.173216 |
|
||
| 1 1 7 5 | 10 12 1 1 | 51 54 | 8583 | -0.087310 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
Printed all single excitations greater than 0.192903
|
||
|
||
Printed all double excitations greater than 0.052807
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 22842
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 41
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0330534081 0.8994289875
|
||
2 0.8542294393 23.2447654773
|
||
3 0.9101577683 24.7666527250
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -199.211084548599018
|
||
@@ 3 2 -198.389908517368838
|
||
@@ 3 3 -198.333980188401426
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.8994 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8417 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3436 % / 1.8147 %
|
||
|
||
||T1||/||T2|| : 6.7330
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 41 | | 0.983969 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.106947 |
|
||
| 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.030948 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9902
|
||
|
||
|
||
Printed all single excitations greater than 0.197830
|
||
|
||
|
||
Printed all double excitations greater than 0.029382
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2448 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8356 %
|
||
|
||
Double Excitation Contribution (+/-): 1.9848 % / 3.1795 %
|
||
|
||
||T1||/||T2|| : 4.2853
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.956316 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 4 11 1 1 | 34 51 | (+) 2734 | -0.117275 |
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | -0.051813 |
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | 0.052562 |
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | 0.072026 |
|
||
| 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | -0.128500 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
|
||
Printed all single excitations greater than 0.194767
|
||
|
||
|
||
Printed all double excitations greater than 0.045451
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.7667 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2984 %
|
||
|
||
Double Excitation Contribution (+/-): 1.4671 % / 2.2345 %
|
||
|
||
||T1||/||T2|| : 5.1005
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 2 1 | 42 | | 0.963277 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | 0.099716 |
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | -0.106865 |
|
||
| 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | 0.038483 |
|
||
| 1 1 7 5 | 10 12 1 1 | 51 54 | (-) 8583 | 0.039190 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9758
|
||
|
||
|
||
Printed all single excitations greater than 0.196263
|
||
|
||
|
||
Printed all double excitations greater than 0.038479
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 10938
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9864412654 26.8424322736
|
||
2 0.9875219174 26.8718383089
|
||
3 1.1103189788 30.2133163290
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.257696691297269
|
||
@@ 4 2 -198.256616039353190
|
||
@@ 4 3 -198.133818977858624
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8424 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.7827 %
|
||
|
||
Double Excitation Contribution : 11.2173 %
|
||
|
||
||T1||/||T2|| : 2.8133
|
||
|
||
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 | 14 | | -0.659725 |
|
||
| 3 2 | 1 1 | 7 | | 0.659386 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | -0.089503 |
|
||
| 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | 0.089553 |
|
||
| 7 1 2 5 | 5 2 1 1 | 11 44 | 9950 | 0.185752 |
|
||
| 7 2 2 6 | 7 2 1 1 | 13 57 | 10433 | -0.185849 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
Printed all single excitations greater than 0.188449
|
||
|
||
Printed all double excitations greater than 0.066985
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8718 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.2644 %
|
||
|
||
Double Excitation Contribution : 11.7356 %
|
||
|
||
||T1||/||T2|| : 2.7425
|
||
|
||
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 | 14 | | 0.654457 |
|
||
| 3 2 | 1 1 | 7 | | 0.654827 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | -0.093322 |
|
||
| 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | -0.093271 |
|
||
| 7 1 2 5 | 5 2 1 1 | 11 44 | 9950 | 0.187350 |
|
||
| 7 2 2 6 | 7 2 1 1 | 13 57 | 10433 | 0.187248 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9719
|
||
|
||
Printed all single excitations greater than 0.187898
|
||
|
||
Printed all double excitations greater than 0.068515
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.2133 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0021 %
|
||
|
||
Double Excitation Contribution : 6.9979 %
|
||
|
||
||T1||/||T2|| : 3.6455
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | -0.662586 |
|
||
| 7 6 | 1 1 | 24 | | 0.662578 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | 0.144267 |
|
||
| 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | -0.144270 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9590
|
||
|
||
Printed all single excitations greater than 0.192875
|
||
|
||
Printed all double excitations greater than 0.052907
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 21839
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9708443174 26.4180177299
|
||
2 0.9863831339 26.8408504340
|
||
3 1.0880308462 29.6068253878
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.273293639267536
|
||
@@ 4 2 -198.257754822835238
|
||
@@ 4 3 -198.156107110523124
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.4180 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7029 %
|
||
|
||
Double Excitation Contribution (+/-): 1.8215 % / 2.4756 %
|
||
|
||
||T1||/||T2|| : 4.7193
|
||
|
||
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 | 14 | | 0.691130 |
|
||
| 3 2 | 1 1 | 7 | | 0.691125 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | -0.081925 |
|
||
| 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | -0.081925 |
|
||
| 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | -0.089523 |
|
||
| 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | -0.089524 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
|
||
Printed all single excitations greater than 0.195656
|
||
|
||
|
||
Printed all double excitations greater than 0.041459
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8409 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7368 %
|
||
|
||
Double Excitation Contribution (+/-): 2.2315 % / 3.0317 %
|
||
|
||
||T1||/||T2|| : 4.2426
|
||
|
||
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 | 14 | | -0.681260 |
|
||
| 3 2 | 1 1 | 7 | | 0.681234 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | -0.088159 |
|
||
| 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | 0.088161 |
|
||
| 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | 0.046293 |
|
||
| 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | -0.046293 |
|
||
| 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | -0.095985 |
|
||
| 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | 0.095987 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
|
||
Printed all single excitations greater than 0.194666
|
||
|
||
|
||
Printed all double excitations greater than 0.045883
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.6068 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2168 %
|
||
|
||
Double Excitation Contribution (+/-): 1.6062 % / 2.1770 %
|
||
|
||
||T1||/||T2|| : 5.0431
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 31 | | -0.689543 |
|
||
| 7 6 | 1 1 | 24 | | -0.689464 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 1 | 2 12 1 1 | 22 12 | (+) 8777 | -0.072600 |
|
||
| 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | 0.078982 |
|
||
| 3 5 6 1 | 1 11 1 2 | 24 25 | (+) 9260 | -0.072610 |
|
||
| 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | 0.078993 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9868
|
||
|
||
|
||
Printed all single excitations greater than 0.196180
|
||
|
||
|
||
Printed all double excitations greater than 0.038901
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11962
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4515920684 12.2884452799
|
||
2 0.9430706733 25.6622584271
|
||
3 0.9551321233 25.9904671783
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.792545888287606
|
||
@@ 5 2 -198.301067283449044
|
||
@@ 5 3 -198.289005833410897
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2884 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4960 %
|
||
|
||
Double Excitation Contribution : 3.5040 %
|
||
|
||
||T1||/||T2|| : 5.2477
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 15 | | 0.936865 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 15 | 967 | 0.067551 |
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.052471 |
|
||
| 7 1 3 1 | 6 1 1 1 | 41 1 | 41 | 0.061932 |
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.052086 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.052086 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9457
|
||
|
||
Printed all single excitations greater than 0.196465
|
||
|
||
Printed all double excitations greater than 0.037438
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.6623 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 83.5124 %
|
||
|
||
Double Excitation Contribution : 16.4876 %
|
||
|
||
||T1||/||T2|| : 2.2506
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 1 | 1 | | 0.861956 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.335216 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9248
|
||
|
||
Printed all single excitations greater than 0.182770
|
||
|
||
Printed all double excitations greater than 0.081210
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9905 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.0301 %
|
||
|
||
Double Excitation Contribution : 9.9699 %
|
||
|
||
||T1||/||T2|| : 3.0050
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | -0.668356 |
|
||
| 3 7 | 1 1 | 63 | | 0.668356 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | -0.169730 |
|
||
| 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | 0.169730 |
|
||
| 7 1 3 1 | 6 2 1 2 | 41 15 | 1007 | 0.083081 |
|
||
| 1 1 5 1 | 6 2 1 2 | 48 15 | 1014 | -0.083081 |
|
||
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | 0.068275 |
|
||
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.068275 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
Printed all single excitations greater than 0.189768
|
||
|
||
Printed all double excitations greater than 0.063150
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 23855
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0508537618 1.3838012509
|
||
2 0.8892768612 24.1984543402
|
||
3 0.9129125320 24.8416136585
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -199.193284194903498
|
||
@@ 5 2 -198.354861095468749
|
||
@@ 5 3 -198.331225424702211
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.3838 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5362 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1092 % / 0.3547 %
|
||
|
||
||T1||/||T2|| : 14.6490
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 15 | | 0.990924 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 967 | 0.025825 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
|
||
Printed all single excitations greater than 0.199536
|
||
|
||
|
||
Printed all double excitations greater than 0.013621
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.1985 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9103 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3888 % / 1.7010 %
|
||
|
||
||T1||/||T2|| : 6.8450
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | 0.252376 |
|
||
| 3 7 | 1 1 | 63 | | 0.252376 |
|
||
| 5 1 | 1 1 | 1 | | 0.906217 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 979 | 0.028976 |
|
||
| 5 1 1 1 | 6 2 2 2 | 20 15 | (-) 986 | 0.028976 |
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.081254 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
|
||
Printed all single excitations greater than 0.197899
|
||
|
||
|
||
Printed all double excitations greater than 0.028912
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.8416 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1129 %
|
||
|
||
Double Excitation Contribution (+/-): 1.1847 % / 1.7024 %
|
||
|
||
||T1||/||T2|| : 5.7998
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | 0.629811 |
|
||
| 3 7 | 1 1 | 63 | | 0.629811 |
|
||
| 5 1 | 1 1 | 1 | | -0.374130 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 979 | 0.069378 |
|
||
| 5 1 1 1 | 6 2 2 2 | 20 15 | (-) 986 | 0.069378 |
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | -0.035467 |
|
||
| 6 1 1 2 | 1 1 2 1 | 8 15 | (+) 5456 | -0.062059 |
|
||
| 7 1 1 3 | 1 1 2 1 | 8 18 | (+) 8534 | -0.062059 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
|
||
Printed all single excitations greater than 0.197092
|
||
|
||
|
||
Printed all double excitations greater than 0.033983
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11448
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no.848
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1017172723 2.7678677772
|
||
2 0.8401456328 22.8615256077
|
||
3 0.9644151376 26.2430708466
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -199.142420684411491
|
||
@@ 6 2 -198.403992323861132
|
||
@@ 6 3 -198.279722819126192
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.7679 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.6835 %
|
||
|
||
Double Excitation Contribution : 10.3165 %
|
||
|
||
||T1||/||T2|| : 2.9484
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 15 | | 0.943725 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.275642 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
Printed all single excitations greater than 0.189403
|
||
|
||
Printed all double excitations greater than 0.064239
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8615 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.3864 %
|
||
|
||
Double Excitation Contribution : 11.6136 %
|
||
|
||
||T1||/||T2|| : 2.7587
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 39 | | 0.921420 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.239561 |
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | -0.116897 |
|
||
| 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | -0.119612 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9666
|
||
|
||
Printed all single excitations greater than 0.188028
|
||
|
||
Printed all double excitations greater than 0.068157
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2431 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.9799 %
|
||
|
||
Double Excitation Contribution : 10.0201 %
|
||
|
||
||T1||/||T2|| : 2.9967
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 39 | | 0.202475 |
|
||
| 5 2 | 2 1 | 16 | | 0.918274 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 13 5 1 2 | 13 12 | 772 | -0.097701 |
|
||
| 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | 0.231493 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9733
|
||
|
||
Printed all single excitations greater than 0.189715
|
||
|
||
Printed all double excitations greater than 0.063309
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 22842
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0787205782 2.1420958993
|
||
2 0.8225326463 22.3822518633
|
||
3 0.9454592175 25.7272540221
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -199.165417378480072
|
||
@@ 6 2 -198.421605310422109
|
||
@@ 6 3 -198.298678739210885
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.1421 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6338 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3246 % / 2.0416 %
|
||
|
||
||T1||/||T2|| : 6.4235
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 15 | | 0.983225 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.116258 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9901
|
||
|
||
|
||
Printed all single excitations greater than 0.197620
|
||
|
||
|
||
Printed all double excitations greater than 0.030765
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3823 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5468 %
|
||
|
||
Double Excitation Contribution (+/-): 1.6773 % / 2.7759 %
|
||
|
||
||T1||/||T2|| : 4.6320
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 39 | | 0.965665 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.116055 |
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | -0.070686 |
|
||
| 7 2 3 1 | 1 5 1 2 | 36 12 | (+) 795 | -0.045287 |
|
||
| 7 2 3 1 | 1 5 1 2 | 36 12 | (-) 795 | -0.045830 |
|
||
| 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.106733 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
|
||
Printed all single excitations greater than 0.195496
|
||
|
||
|
||
Printed all double excitations greater than 0.042205
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.7273 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6053 %
|
||
|
||
Double Excitation Contribution (+/-): 1.7488 % / 2.6459 %
|
||
|
||
||T1||/||T2|| : 4.6642
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 2 1 | 16 | | 0.968906 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | -0.046347 |
|
||
| 7 2 3 1 | 1 5 1 2 | 36 12 | (+) 795 | 0.110620 |
|
||
| 7 2 3 1 | 1 5 1 2 | 36 12 | (-) 795 | 0.119347 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
|
||
Printed all single excitations greater than 0.195556
|
||
|
||
|
||
Printed all double excitations greater than 0.041927
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11448
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 18
|
||
Start vector guessed from diagonal
|
||
... selected element no.851
|
||
Start vector guessed from diagonal
|
||
... selected element no. 42
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1017172723 2.7678677772
|
||
2 0.8401456328 22.8615256077
|
||
3 0.9644151376 26.2430708466
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -199.142420684411491
|
||
@@ 7 2 -198.403992323861132
|
||
@@ 7 3 -198.279722819126192
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.7679 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.6835 %
|
||
|
||
Double Excitation Contribution : 10.3165 %
|
||
|
||
||T1||/||T2|| : 2.9484
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 18 | | 0.943725 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.275642 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
Printed all single excitations greater than 0.189403
|
||
|
||
Printed all double excitations greater than 0.064239
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8615 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.3864 %
|
||
|
||
Double Excitation Contribution : 11.6136 %
|
||
|
||
||T1||/||T2|| : 2.7587
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 42 | | 0.921420 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.239561 |
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | -0.116897 |
|
||
| 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | -0.119612 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9666
|
||
|
||
Printed all single excitations greater than 0.188028
|
||
|
||
Printed all double excitations greater than 0.068157
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2431 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.9799 %
|
||
|
||
Double Excitation Contribution : 10.0201 %
|
||
|
||
||T1||/||T2|| : 2.9967
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 42 | | 0.202475 |
|
||
| 5 3 | 2 1 | 19 | | 0.918274 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 2 5 2 2 | 16 12 | 775 | -0.097701 |
|
||
| 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | 0.231493 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9733
|
||
|
||
Printed all single excitations greater than 0.189715
|
||
|
||
Printed all double excitations greater than 0.063309
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 22842
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 18
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no. 42
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0787205782 2.1420958993
|
||
2 0.8225326463 22.3822518633
|
||
3 0.9454592175 25.7272540221
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -199.165417378480072
|
||
@@ 7 2 -198.421605310422109
|
||
@@ 7 3 -198.298678739210885
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.1421 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6338 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3246 % / 2.0416 %
|
||
|
||
||T1||/||T2|| : 6.4235
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 18 | | 0.983225 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.116258 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9901
|
||
|
||
|
||
Printed all single excitations greater than 0.197620
|
||
|
||
|
||
Printed all double excitations greater than 0.030765
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3823 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5468 %
|
||
|
||
Double Excitation Contribution (+/-): 1.6773 % / 2.7759 %
|
||
|
||
||T1||/||T2|| : 4.6320
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 42 | | 0.965665 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.116055 |
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | -0.070686 |
|
||
| 7 3 3 1 | 4 5 1 2 | 39 12 | (+) 798 | -0.045287 |
|
||
| 7 3 3 1 | 4 5 1 2 | 39 12 | (-) 798 | -0.045830 |
|
||
| 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.106733 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
|
||
Printed all single excitations greater than 0.195496
|
||
|
||
|
||
Printed all double excitations greater than 0.042205
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.7273 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6053 %
|
||
|
||
Double Excitation Contribution (+/-): 1.7488 % / 2.6459 %
|
||
|
||
||T1||/||T2|| : 4.6642
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 2 1 | 19 | | 0.968906 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | -0.046347 |
|
||
| 7 3 3 1 | 4 5 1 2 | 39 12 | (+) 798 | 0.110620 |
|
||
| 7 3 3 1 | 4 5 1 2 | 39 12 | (-) 798 | 0.119347 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
|
||
Printed all single excitations greater than 0.195556
|
||
|
||
|
||
Printed all double excitations greater than 0.041927
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 10938
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no. 24
|
||
3 1.14233042D+00 2.49054539D-04 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.95410233
|
||
2 0.95515403
|
||
3 1.14233042
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
3 2.490545D-04
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9541592781 25.9639947127
|
||
2 0.9551319625 25.9904628019
|
||
3 1.1422603696 31.0824857846
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.289978678648566
|
||
@@ 8 2 -198.289005994238522
|
||
@@ 8 3 -198.101877587121493
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9640 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.2590 %
|
||
|
||
Double Excitation Contribution : 9.7410 %
|
||
|
||
||T1||/||T2|| : 3.0440
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | -0.669814 |
|
||
| 3 6 | 1 1 | 24 | | 0.669740 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.168853 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | -0.168873 |
|
||
| 2 3 6 2 | 4 2 1 1 | 59 8 | 542 | -0.081452 |
|
||
| 3 3 7 2 | 4 2 1 1 | 66 8 | 549 | 0.081460 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
Printed all single excitations greater than 0.190009
|
||
|
||
Printed all double excitations greater than 0.062421
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9905 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.0300 %
|
||
|
||
Double Excitation Contribution : 9.9700 %
|
||
|
||
||T1||/||T2|| : 3.0050
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.668265 |
|
||
| 3 6 | 1 1 | 24 | | 0.668446 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.169752 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.169710 |
|
||
| 2 3 6 2 | 4 2 1 1 | 59 8 | 542 | -0.083095 |
|
||
| 3 3 7 2 | 4 2 1 1 | 66 8 | 549 | -0.083069 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
Printed all single excitations greater than 0.189768
|
||
|
||
Printed all double excitations greater than 0.063151
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.0825 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.2199 %
|
||
|
||
Double Excitation Contribution : 8.7801 %
|
||
|
||
||T1||/||T2|| : 3.2233
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 14 | | -0.664411 |
|
||
| 7 2 | 1 1 | 7 | | 0.664257 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 2 | 4 2 1 1 | 59 8 | 542 | 0.161909 |
|
||
| 3 3 7 2 | 4 2 1 1 | 66 8 | 549 | -0.161951 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9670
|
||
|
||
Printed all single excitations greater than 0.191018
|
||
|
||
Printed all double excitations greater than 0.059263
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 21839
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no. 24
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9378117845 25.5191567837
|
||
2 0.9546554813 25.9774970901
|
||
3 1.1217477642 30.5243093997
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.306326172242905
|
||
@@ 8 2 -198.289482475396795
|
||
@@ 8 3 -198.122390192457004
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.5192 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1641 %
|
||
|
||
Double Excitation Contribution (+/-): 1.6151 % / 2.2207 %
|
||
|
||
||T1||/||T2|| : 5.0070
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.692580 |
|
||
| 3 6 | 1 1 | 24 | | 0.692561 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.082225 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.082228 |
|
||
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.075694 |
|
||
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.075697 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9921
|
||
|
||
|
||
Printed all single excitations greater than 0.196127
|
||
|
||
|
||
Printed all double excitations greater than 0.039171
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9775 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5378 %
|
||
|
||
Double Excitation Contribution (+/-): 1.8851 % / 2.5771 %
|
||
|
||
||T1||/||T2|| : 4.6271
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | -0.689068 |
|
||
| 3 6 | 1 1 | 24 | | 0.689157 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.086897 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | -0.086888 |
|
||
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.080166 |
|
||
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | 0.080156 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9888
|
||
|
||
|
||
Printed all single excitations greater than 0.195487
|
||
|
||
|
||
Printed all double excitations greater than 0.042248
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.5243 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6879 %
|
||
|
||
Double Excitation Contribution (+/-): 1.7970 % / 2.5152 %
|
||
|
||
||T1||/||T2|| : 4.7107
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 14 | | 0.688466 |
|
||
| 7 2 | 1 1 | 7 | | 0.688468 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 2 | 4 2 1 1 | 59 8 | (+) 542 | 0.078551 |
|
||
| 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | 0.086001 |
|
||
| 3 3 7 2 | 4 2 1 1 | 66 8 | (+) 549 | 0.078553 |
|
||
| 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | 0.086003 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
|
||
Printed all single excitations greater than 0.195640
|
||
|
||
|
||
Printed all double excitations greater than 0.041531
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 68
|
||
Number of t2 amplitudes : 12107
|
||
Total number of amplitudes in ccsd : 12175
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -199.2441379567062256
|
||
Iter. 1: Coupled cluster CCSD energy : -199.2006328024673678
|
||
Iter. 2: Coupled cluster CCSD energy : -199.2136113960748958
|
||
Iter. 3: Coupled cluster CCSD energy : -199.2278767373365440
|
||
Iter. 4: Coupled cluster CCSD energy : -199.2294951054384171
|
||
Iter. 5: Coupled cluster CCSD energy : -199.2298047390957549
|
||
Iter. 6: Coupled cluster CCSD energy : -199.2298749556687483
|
||
Iter. 7: Coupled cluster CCSD energy : -199.2298905018402877
|
||
Iter. 8: Coupled cluster CCSD energy : -199.2298379330861451
|
||
Iter. 9: Coupled cluster CCSD energy : -199.2298327203180008
|
||
Iter. 10: Coupled cluster CCSD energy : -199.2298329239964403
|
||
Iter. 11: Coupled cluster CCSD energy : -199.2298316339657447
|
||
Iter. 12: Coupled cluster CCSD energy : -199.2298323201215737
|
||
Iter. 13: Coupled cluster CCSD energy : -199.2298316961869773
|
||
Iter. 14: Coupled cluster CCSD energy : -199.2298318575718952
|
||
Iter. 15: Coupled cluster CCSD energy : -199.2298318747885730
|
||
Iter. 16: Coupled cluster CCSD energy : -199.2298319787309424
|
||
Iter. 17: Coupled cluster CCSD energy : -199.2298319962911535
|
||
Iter. 18: Coupled cluster CCSD energy : -199.2298319921541179
|
||
|
||
CCSD energy converged to within 0.10D-07 is -199.229831992154
|
||
Final 2-norm of the CC vector function: 3.35194436D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.6461742842
|
||
|
||
Total RSTAR energy: -199.2441379567
|
||
|
||
Total CCSD energy: -199.2298319922
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 12175
|
||
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 0.2199890618 5.9862068816
|
||
2 0.5736522511 15.6098718083
|
||
3 0.7626397943 20.7524844572
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -199.009842930390818
|
||
@@ 1 2 -198.656179741028609
|
||
@@ 1 3 -198.467192197827472
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9862 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0796 %
|
||
|
||
Double Excitation Contribution : 99.9204 %
|
||
|
||
||T1||/||T2|| : 0.0282
|
||
|
||
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 | 27 | | 0.012028 |
|
||
| 3 3 | 1 1 | 34 | | 0.012028 |
|
||
| 5 5 | 1 1 | 41 | | 0.010534 |
|
||
| 6 6 | 1 1 | 55 | | -0.012406 |
|
||
| 7 7 | 1 1 | 62 | | -0.012406 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.533482 |
|
||
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.533482 |
|
||
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.448164 |
|
||
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.448164 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
Printed all single excitations greater than 0.005643
|
||
|
||
Printed all double excitations greater than 0.199920
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6099 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 10.7940 %
|
||
|
||
Double Excitation Contribution : 89.2060 %
|
||
|
||
||T1||/||T2|| : 0.3479
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.082042 |
|
||
| 1 1 | 2 2 | 15 | | -0.204935 |
|
||
| 1 1 | 3 2 | 16 | | -0.078203 |
|
||
| 5 5 | 1 1 | 41 | | -0.224516 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | -0.891797 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9490
|
||
|
||
Printed all single excitations greater than 0.065708
|
||
|
||
Printed all double excitations greater than 0.188898
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7525 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.8371 %
|
||
|
||
Double Excitation Contribution : 97.1629 %
|
||
|
||
||T1||/||T2|| : 0.1709
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | -0.052300 |
|
||
| 1 1 | 2 2 | 15 | | 0.058887 |
|
||
| 2 2 | 1 1 | 27 | | 0.038458 |
|
||
| 3 3 | 1 1 | 34 | | 0.038458 |
|
||
| 5 5 | 1 1 | 41 | | -0.134269 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.391336 |
|
||
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.391336 |
|
||
| 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | 0.261586 |
|
||
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.463914 |
|
||
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.463914 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9123
|
||
|
||
Printed all single excitations greater than 0.033687
|
||
|
||
Printed all double excitations greater than 0.197143
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 24282
|
||
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 0.8069851439 21.9591828020
|
||
2 0.9574181964 26.0526743924
|
||
3 0.9944996514 27.0617121120
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.422846848267369
|
||
@@ 1 2 -198.272413795732717
|
||
@@ 1 3 -198.235332340714223
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9592 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4427 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1419 % / 3.4154 %
|
||
|
||
||T1||/||T2|| : 5.2068
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 41 | | 0.963224 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.145506 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9742
|
||
|
||
|
||
Printed all single excitations greater than 0.196410
|
||
|
||
|
||
Printed all double excitations greater than 0.037722
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0527 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0897 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3227 % / 1.5876 %
|
||
|
||
||T1||/||T2|| : 7.1657
|
||
|
||
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 | 27 | | 0.608356 |
|
||
| 3 3 | 1 1 | 34 | | 0.608356 |
|
||
| 6 6 | 1 1 | 55 | | 0.311310 |
|
||
| 7 7 | 1 1 | 62 | | 0.311310 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 6 1 | 1 1 1 2 | 38 8 | (-) 3057 | 0.050143 |
|
||
| 5 3 7 1 | 1 1 1 2 | 41 8 | (-) 4659 | 0.050143 |
|
||
| 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | -0.049487 |
|
||
| 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.049487 |
|
||
| 5 6 2 1 | 1 1 1 2 | 15 8 | (-) 8547 | 0.029667 |
|
||
| 5 7 3 1 | 1 1 1 2 | 18 8 | (-) 10080 | 0.029667 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9725
|
||
|
||
|
||
Printed all single excitations greater than 0.198080
|
||
|
||
|
||
Printed all double excitations greater than 0.027643
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.0617 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7345 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1881 % / 2.0774 %
|
||
|
||
||T1||/||T2|| : 6.5681
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.970860 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 2 1 2 2 | 16 15 | (-) 6154 | 0.105111 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
|
||
Printed all single excitations greater than 0.197721
|
||
|
||
|
||
Printed all double excitations greater than 0.030103
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11448
|
||
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 0.0492541806 1.3402744316
|
||
2 0.5830039810 15.8643453229
|
||
3 0.9357275429 25.4624416868
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -199.180577811577450
|
||
@@ 2 2 -198.646828011155463
|
||
@@ 2 3 -198.294104449214473
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.3403 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 82.7347 %
|
||
|
||
Double Excitation Contribution : 17.2653 %
|
||
|
||
||T1||/||T2|| : 2.1891
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 38 | | 0.906062 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.389600 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9863
|
||
|
||
Printed all single excitations greater than 0.181917
|
||
|
||
Printed all double excitations greater than 0.083103
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8643 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 16.7613 %
|
||
|
||
Double Excitation Contribution : 83.2387 %
|
||
|
||
||T1||/||T2|| : 0.4487
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 16 | | -0.123559 |
|
||
| 5 6 | 1 1 | 38 | | 0.379819 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | -0.873259 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9603
|
||
|
||
Printed all single excitations greater than 0.081881
|
||
|
||
Printed all double excitations greater than 0.182470
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4624 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.9439 %
|
||
|
||
Double Excitation Contribution : 8.0561 %
|
||
|
||
||T1||/||T2|| : 3.3783
|
||
|
||
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 | 15 | | 0.879910 |
|
||
| 5 6 | 2 1 | 39 | | 0.376042 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.067452 |
|
||
| 5 5 6 5 | 9 7 1 1 | 46 47 | 2530 | 0.098478 |
|
||
| 1 5 6 1 | 11 4 1 2 | 49 18 | 6637 | 0.074153 |
|
||
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.160032 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
Printed all single excitations greater than 0.191775
|
||
|
||
Printed all double excitations greater than 0.056767
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 22842
|
||
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 0.0257192508 0.6998564154
|
||
2 0.5069896251 13.7958894794
|
||
3 0.8892720642 24.1983238051
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -199.204112741343408
|
||
@@ 2 2 -198.722842367043285
|
||
@@ 2 3 -198.340559927991109
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.6999 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3463 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1285 % / 3.5252 %
|
||
|
||
||T1||/||T2|| : 5.1351
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 38 | | 0.975946 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.170073 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
|
||
Printed all single excitations greater than 0.196312
|
||
|
||
|
||
Printed all double excitations greater than 0.038229
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7959 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 34.0036 %
|
||
|
||
Double Excitation Contribution (+/-): 1.9955 % / 64.0009 %
|
||
|
||
||T1||/||T2|| : 0.7178
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 16 | | -0.218025 |
|
||
| 5 6 | 1 1 | 38 | | 0.520097 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | 0.768291 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9531
|
||
|
||
|
||
Printed all single excitations greater than 0.116625
|
||
|
||
|
||
Printed all double excitations greater than 0.162476
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.1983 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4842 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2675 % / 2.2484 %
|
||
|
||
||T1||/||T2|| : 6.2248
|
||
|
||
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 | 15 | | 0.840248 |
|
||
| 5 6 | 2 1 | 39 | | 0.508520 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 9 7 1 1 | 46 47 | (-) 2530 | 0.075027 |
|
||
| 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.050782 |
|
||
| 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | -0.066516 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
|
||
Printed all single excitations greater than 0.197468
|
||
|
||
|
||
Printed all double excitations greater than 0.031723
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11448
|
||
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 0.0492541806 1.3402744316
|
||
2 0.5830039810 15.8643453229
|
||
3 0.9357275429 25.4624416868
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -199.180577811577450
|
||
@@ 3 2 -198.646828011155463
|
||
@@ 3 3 -198.294104449214473
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.3403 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 82.7347 %
|
||
|
||
Double Excitation Contribution : 17.2653 %
|
||
|
||
||T1||/||T2|| : 2.1891
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 41 | | 0.906062 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.389600 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9863
|
||
|
||
Printed all single excitations greater than 0.181917
|
||
|
||
Printed all double excitations greater than 0.083103
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8643 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 16.7613 %
|
||
|
||
Double Excitation Contribution : 83.2387 %
|
||
|
||
||T1||/||T2|| : 0.4487
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 19 | | -0.123559 |
|
||
| 5 7 | 1 1 | 41 | | 0.379819 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | -0.873259 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9603
|
||
|
||
Printed all single excitations greater than 0.081881
|
||
|
||
Printed all double excitations greater than 0.182470
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4624 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.9439 %
|
||
|
||
Double Excitation Contribution : 8.0561 %
|
||
|
||
||T1||/||T2|| : 3.3783
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.879910 |
|
||
| 5 7 | 2 1 | 42 | | 0.376042 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.067452 |
|
||
| 7 5 5 5 | 4 11 1 1 | 34 51 | 2734 | 0.098478 |
|
||
| 4 5 6 1 | 2 8 1 2 | 40 22 | 6844 | 0.074153 |
|
||
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.160032 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
Printed all single excitations greater than 0.191775
|
||
|
||
Printed all double excitations greater than 0.056767
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 22842
|
||
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 0.0257192508 0.6998564154
|
||
2 0.5069896251 13.7958894794
|
||
3 0.8892720642 24.1983238051
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -199.204112741343408
|
||
@@ 3 2 -198.722842367043285
|
||
@@ 3 3 -198.340559927991109
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.6999 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3463 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1285 % / 3.5252 %
|
||
|
||
||T1||/||T2|| : 5.1351
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 41 | | 0.975946 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.170073 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
|
||
Printed all single excitations greater than 0.196312
|
||
|
||
|
||
Printed all double excitations greater than 0.038229
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7959 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 34.0036 %
|
||
|
||
Double Excitation Contribution (+/-): 1.9955 % / 64.0009 %
|
||
|
||
||T1||/||T2|| : 0.7178
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 19 | | -0.218025 |
|
||
| 5 7 | 1 1 | 41 | | 0.520097 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | 0.768291 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9531
|
||
|
||
|
||
Printed all single excitations greater than 0.116625
|
||
|
||
|
||
Printed all double excitations greater than 0.162476
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.1983 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4842 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2675 % / 2.2484 %
|
||
|
||
||T1||/||T2|| : 6.2248
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.840248 |
|
||
| 5 7 | 2 1 | 42 | | 0.508520 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 4 11 1 1 | 34 51 | (-) 2734 | 0.075027 |
|
||
| 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.050782 |
|
||
| 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | -0.066516 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
|
||
Printed all single excitations greater than 0.197468
|
||
|
||
|
||
Printed all double excitations greater than 0.031723
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 10938
|
||
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 0.2183438553 5.9414385369
|
||
2 0.7108327742 19.3427437290
|
||
3 1.0371597012 28.2225511170
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -199.011488136837329
|
||
@@ 4 2 -198.518999217908743
|
||
@@ 4 3 -198.192672290933871
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9414 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0339 %
|
||
|
||
Double Excitation Contribution : 99.9661 %
|
||
|
||
||T1||/||T2|| : 0.0184
|
||
|
||
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 | 14 | | -0.008570 |
|
||
| 3 2 | 1 1 | 7 | | -0.008570 |
|
||
| 6 7 | 1 1 | 31 | | 0.008673 |
|
||
| 7 6 | 1 1 | 24 | | 0.008673 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | 0.766066 |
|
||
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.630680 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
Printed all single excitations greater than 0.003685
|
||
|
||
Printed all double excitations greater than 0.199966
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3427 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1972 %
|
||
|
||
Double Excitation Contribution : 99.8028 %
|
||
|
||
||T1||/||T2|| : 0.0444
|
||
|
||
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 | 14 | | -0.024853 |
|
||
| 3 2 | 1 1 | 7 | | -0.024853 |
|
||
| 6 7 | 1 1 | 31 | | -0.017968 |
|
||
| 7 6 | 1 1 | 24 | | -0.017968 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.604995 |
|
||
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.740067 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9569
|
||
|
||
Printed all single excitations greater than 0.008881
|
||
|
||
Printed all double excitations greater than 0.199803
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.2226 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9081 %
|
||
|
||
Double Excitation Contribution : 7.0919 %
|
||
|
||
||T1||/||T2|| : 3.6195
|
||
|
||
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 | 14 | | -0.651665 |
|
||
| 3 2 | 1 1 | 7 | | 0.651665 |
|
||
| 6 7 | 1 1 | 31 | | -0.197834 |
|
||
| 7 6 | 1 1 | 24 | | 0.197835 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 6 1 | 1 1 1 2 | 38 8 | 416 | 0.080846 |
|
||
| 3 5 1 6 | 1 4 2 1 | 8 41 | 2168 | -0.080846 |
|
||
| 7 1 2 5 | 5 2 1 1 | 11 44 | 9950 | 0.128164 |
|
||
| 7 2 2 6 | 7 2 1 1 | 13 57 | 10433 | -0.128163 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9867
|
||
|
||
Printed all single excitations greater than 0.192778
|
||
|
||
Printed all double excitations greater than 0.053261
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 21839
|
||
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 0.2163092246 5.8860734189
|
||
2 0.6263037223 17.0425912207
|
||
3 1.0052964714 27.3555085291
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -199.013522767548380
|
||
@@ 4 2 -198.603528269815911
|
||
@@ 4 3 -198.224535520718803
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8861 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1310 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0561 % / 99.8128 %
|
||
|
||
||T1||/||T2|| : 0.0362
|
||
|
||
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 | 14 | | -0.016113 |
|
||
| 3 2 | 1 1 | 7 | | 0.016113 |
|
||
| 6 7 | 1 1 | 31 | | 0.017617 |
|
||
| 7 6 | 1 1 | 24 | | -0.017617 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.779719 |
|
||
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.612282 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9920
|
||
|
||
|
||
Printed all single excitations greater than 0.007240
|
||
|
||
|
||
Printed all double excitations greater than 0.199869
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0426 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5812 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0924 % / 99.3264 %
|
||
|
||
||T1||/||T2|| : 0.0765
|
||
|
||
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 | 14 | | -0.042794 |
|
||
| 3 2 | 1 1 | 7 | | 0.042794 |
|
||
| 6 7 | 1 1 | 31 | | -0.030080 |
|
||
| 7 6 | 1 1 | 24 | | 0.030080 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.585147 |
|
||
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.753225 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9567
|
||
|
||
|
||
Printed all single excitations greater than 0.015247
|
||
|
||
|
||
Printed all double excitations greater than 0.199418
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.3555 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8905 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2298 % / 1.8798 %
|
||
|
||
||T1||/||T2|| : 6.8120
|
||
|
||
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 | 14 | | 0.647140 |
|
||
| 3 2 | 1 1 | 7 | | 0.647140 |
|
||
| 6 7 | 1 1 | 31 | | 0.263483 |
|
||
| 7 6 | 1 1 | 24 | | 0.263484 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 6 1 | 1 1 1 2 | 38 8 | (-) 416 | -0.050405 |
|
||
| 3 5 1 6 | 1 4 2 1 | 8 41 | (-) 2168 | 0.050405 |
|
||
| 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | -0.059846 |
|
||
| 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | -0.059846 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9943
|
||
|
||
|
||
Printed all single excitations greater than 0.197879
|
||
|
||
|
||
Printed all double excitations greater than 0.029048
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11962
|
||
Converging for 3 roots.
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4514676452 12.2850595522
|
||
2 0.7490292302 20.3821221685
|
||
3 0.8998680328 24.4866547797
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.778364346944301
|
||
@@ 5 2 -198.480802761915811
|
||
@@ 5 3 -198.329963959318718
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2851 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7333 %
|
||
|
||
Double Excitation Contribution : 8.2667 %
|
||
|
||
||T1||/||T2|| : 3.3312
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 15 | | 0.909095 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 15 | 967 | 0.127583 |
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.092540 |
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.123709 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.123709 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9391
|
||
|
||
Printed all single excitations greater than 0.191555
|
||
|
||
Printed all double excitations greater than 0.057504
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3821 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.6058 %
|
||
|
||
Double Excitation Contribution : 93.3942 %
|
||
|
||
||T1||/||T2|| : 0.2660
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 1 | 1 | | 0.215476 |
|
||
| 5 1 | 1 2 | 15 | | 0.132188 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | -0.639672 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | -0.639672 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9393
|
||
|
||
Printed all single excitations greater than 0.051404
|
||
|
||
Printed all double excitations greater than 0.193281
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4867 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 65.9220 %
|
||
|
||
Double Excitation Contribution : 34.0780 %
|
||
|
||
||T1||/||T2|| : 1.3908
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 1 | 1 | | 0.784484 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.482971 |
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.157872 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.157872 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9479
|
||
|
||
Printed all single excitations greater than 0.162385
|
||
|
||
Printed all double excitations greater than 0.116753
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 23855
|
||
Converging for 3 roots.
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0298047857 0.8110294740
|
||
2 0.2236520548 6.0858819933
|
||
3 0.8696235512 23.6636605705
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -199.200027206489096
|
||
@@ 5 2 -199.006179937323481
|
||
@@ 5 3 -198.360208440924566
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.8110 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5462 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0985 % / 0.3552 %
|
||
|
||
||T1||/||T2|| : 14.8116
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 15 | | 0.990981 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 1 2 1 | 16 1 | (-) 16 | 0.014292 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9911
|
||
|
||
|
||
Printed all single excitations greater than 0.199546
|
||
|
||
|
||
Printed all double excitations greater than 0.013472
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0859 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2027 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0554 % / 99.7419 %
|
||
|
||
||T1||/||T2|| : 0.0451
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 56 | | -0.020033 |
|
||
| 3 7 | 1 1 | 63 | | -0.020033 |
|
||
| 5 1 | 1 1 | 1 | | -0.009044 |
|
||
| 5 1 | 1 2 | 15 | | -0.022887 |
|
||
| 6 2 | 1 1 | 29 | | 0.014813 |
|
||
| 7 3 | 1 1 | 36 | | 0.014813 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.701071 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.701071 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
|
||
Printed all single excitations greater than 0.009005
|
||
|
||
|
||
Printed all double excitations greater than 0.199797
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.6637 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3908 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1350 % / 4.4742 %
|
||
|
||
||T1||/||T2|| : 4.5492
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 1 | 1 | | 0.952942 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.174505 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9688
|
||
|
||
|
||
Printed all single excitations greater than 0.195336
|
||
|
||
|
||
Printed all double excitations greater than 0.042938
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11448
|
||
Converging for 3 roots.
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0749365192 2.0391264152
|
||
2 0.5553487591 15.1118084540
|
||
3 0.8967620657 24.4021371136
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -199.154895472957037
|
||
@@ 6 2 -198.674483233067576
|
||
@@ 6 3 -198.333069926492840
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.0391 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 77.4963 %
|
||
|
||
Double Excitation Contribution : 22.5037 %
|
||
|
||
||T1||/||T2|| : 1.8557
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 15 | | 0.877049 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.451490 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
Printed all single excitations greater than 0.176064
|
||
|
||
Printed all double excitations greater than 0.094876
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1118 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 22.3656 %
|
||
|
||
Double Excitation Contribution : 77.6344 %
|
||
|
||
||T1||/||T2|| : 0.5367
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 40 | | -0.126264 |
|
||
| 5 2 | 1 1 | 15 | | 0.446988 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | -0.840224 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9601
|
||
|
||
Printed all single excitations greater than 0.094584
|
||
|
||
Printed all double excitations greater than 0.176221
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4021 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.2547 %
|
||
|
||
Double Excitation Contribution : 7.7453 %
|
||
|
||
||T1||/||T2|| : 3.4512
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 39 | | 0.935516 |
|
||
| 5 2 | 2 1 | 16 | | 0.194528 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.160560 |
|
||
| 7 2 3 1 | 3 1 1 1 | 38 1 | 38 | 0.077811 |
|
||
| 5 1 2 1 | 7 6 1 2 | 21 19 | 4719 | -0.059651 |
|
||
| 1 1 6 1 | 10 5 1 2 | 48 18 | 4692 | 0.083182 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
Printed all single excitations greater than 0.192099
|
||
|
||
Printed all double excitations greater than 0.055661
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 22842
|
||
Converging for 3 roots.
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0641287022 1.7450307542
|
||
2 0.4727572009 12.8643778329
|
||
3 0.8653263188 23.5467269277
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -199.165703289962181
|
||
@@ 6 2 -198.757074791210414
|
||
@@ 6 3 -198.364505673359673
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.7450 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0125 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1079 % / 4.8796 %
|
||
|
||
||T1||/||T2|| : 4.3647
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 15 | | 0.969599 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.206892 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9914
|
||
|
||
|
||
Printed all single excitations greater than 0.194949
|
||
|
||
|
||
Printed all double excitations greater than 0.044665
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8644 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 43.6562 %
|
||
|
||
Double Excitation Contribution (+/-): 1.4688 % / 54.8750 %
|
||
|
||
||T1||/||T2|| : 0.8802
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 40 | | -0.219197 |
|
||
| 5 2 | 1 1 | 15 | | 0.606340 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | -0.708287 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9578
|
||
|
||
|
||
Printed all single excitations greater than 0.132146
|
||
|
||
|
||
Printed all double excitations greater than 0.150125
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5467 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7014 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3483 % / 1.9503 %
|
||
|
||
||T1||/||T2|| : 6.5195
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 39 | | 0.931968 |
|
||
| 5 2 | 2 1 | 16 | | 0.311215 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.074690 |
|
||
| 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.039352 |
|
||
| 7 2 3 1 | 3 1 1 1 | 38 1 | (-) 38 | 0.032766 |
|
||
| 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.038261 |
|
||
| 1 1 6 1 | 10 5 1 2 | 48 18 | (-) 4692 | 0.056624 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9891
|
||
|
||
|
||
Printed all single excitations greater than 0.197688
|
||
|
||
|
||
Printed all double excitations greater than 0.030322
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11448
|
||
Converging for 3 roots.
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0749365192 2.0391264152
|
||
2 0.5553487591 15.1118084540
|
||
3 0.8967620657 24.4021371136
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -199.154895472957037
|
||
@@ 7 2 -198.674483233067576
|
||
@@ 7 3 -198.333069926492840
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.0391 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 77.4963 %
|
||
|
||
Double Excitation Contribution : 22.5037 %
|
||
|
||
||T1||/||T2|| : 1.8557
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 18 | | 0.877049 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.451490 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
Printed all single excitations greater than 0.176064
|
||
|
||
Printed all double excitations greater than 0.094876
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1118 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 22.3656 %
|
||
|
||
Double Excitation Contribution : 77.6344 %
|
||
|
||
||T1||/||T2|| : 0.5367
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 43 | | -0.126264 |
|
||
| 5 3 | 1 1 | 18 | | 0.446988 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | -0.840224 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9601
|
||
|
||
Printed all single excitations greater than 0.094584
|
||
|
||
Printed all double excitations greater than 0.176221
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4021 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.2547 %
|
||
|
||
Double Excitation Contribution : 7.7453 %
|
||
|
||
||T1||/||T2|| : 3.4512
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 42 | | 0.935516 |
|
||
| 5 3 | 2 1 | 19 | | 0.194528 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.160560 |
|
||
| 7 3 3 1 | 6 1 1 1 | 41 1 | 41 | 0.077811 |
|
||
| 7 1 1 1 | 2 10 2 2 | 9 23 | 6921 | -0.059651 |
|
||
| 3 1 5 1 | 5 9 1 2 | 36 22 | 6894 | 0.083182 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
Printed all single excitations greater than 0.192099
|
||
|
||
Printed all double excitations greater than 0.055661
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 22842
|
||
Converging for 3 roots.
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0641287022 1.7450307542
|
||
2 0.4727572009 12.8643778329
|
||
3 0.8653263188 23.5467269277
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -199.165703289962181
|
||
@@ 7 2 -198.757074791210414
|
||
@@ 7 3 -198.364505673359673
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.7450 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0125 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1079 % / 4.8796 %
|
||
|
||
||T1||/||T2|| : 4.3647
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 18 | | 0.969599 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.206892 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9914
|
||
|
||
|
||
Printed all single excitations greater than 0.194949
|
||
|
||
|
||
Printed all double excitations greater than 0.044665
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8644 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 43.6562 %
|
||
|
||
Double Excitation Contribution (+/-): 1.4688 % / 54.8750 %
|
||
|
||
||T1||/||T2|| : 0.8802
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 43 | | -0.219197 |
|
||
| 5 3 | 1 1 | 18 | | 0.606340 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | -0.708287 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9578
|
||
|
||
|
||
Printed all single excitations greater than 0.132146
|
||
|
||
|
||
Printed all double excitations greater than 0.150125
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5467 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7014 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3483 % / 1.9503 %
|
||
|
||
||T1||/||T2|| : 6.5195
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 42 | | 0.931968 |
|
||
| 5 3 | 2 1 | 19 | | 0.311215 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.074690 |
|
||
| 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.039352 |
|
||
| 7 3 3 1 | 6 1 1 1 | 41 1 | (-) 41 | 0.032766 |
|
||
| 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.038261 |
|
||
| 3 1 5 1 | 5 9 1 2 | 36 22 | (-) 6894 | 0.056624 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9891
|
||
|
||
|
||
Printed all single excitations greater than 0.197688
|
||
|
||
|
||
Printed all double excitations greater than 0.030322
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 10938
|
||
Converging for 3 roots.
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2215788575 6.0294674241
|
||
2 0.7058596076 19.2074169799
|
||
3 1.0031331827 27.2966424488
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -199.008253134660720
|
||
@@ 8 2 -198.523972384584312
|
||
@@ 8 3 -198.226698809431326
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0295 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0359 %
|
||
|
||
Double Excitation Contribution : 99.9641 %
|
||
|
||
||T1||/||T2|| : 0.0189
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | -0.010150 |
|
||
| 3 6 | 1 1 | 24 | | 0.010150 |
|
||
| 6 3 | 1 1 | 14 | | 0.007428 |
|
||
| 7 2 | 1 1 | 7 | | -0.007428 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | -0.701857 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | 0.701857 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9927
|
||
|
||
Printed all single excitations greater than 0.003788
|
||
|
||
Printed all double excitations greater than 0.199964
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2074 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2102 %
|
||
|
||
Double Excitation Contribution : 99.7898 %
|
||
|
||
||T1||/||T2|| : 0.0459
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | -0.026393 |
|
||
| 3 6 | 1 1 | 24 | | -0.026393 |
|
||
| 6 3 | 1 1 | 14 | | -0.017575 |
|
||
| 7 2 | 1 1 | 7 | | -0.017575 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | -0.675672 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.675672 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9566
|
||
|
||
Printed all single excitations greater than 0.009170
|
||
|
||
Printed all double excitations greater than 0.199790
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.2966 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8957 %
|
||
|
||
Double Excitation Contribution : 6.1043 %
|
||
|
||
||T1||/||T2|| : 3.9220
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | -0.670678 |
|
||
| 3 6 | 1 1 | 24 | | 0.670675 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.117912 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | -0.117912 |
|
||
| 6 4 1 2 | 1 1 2 1 | 8 15 | 3317 | 0.062604 |
|
||
| 7 1 1 2 | 1 4 2 1 | 8 18 | 6395 | -0.062604 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9671
|
||
|
||
Printed all single excitations greater than 0.193800
|
||
|
||
Printed all double excitations greater than 0.049414
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 21839
|
||
Converging for 3 roots.
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2228504723 6.0640698218
|
||
2 0.6200404458 16.8721587951
|
||
3 0.9758031832 26.5529553313
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -199.006981519901558
|
||
@@ 8 2 -198.609791546402590
|
||
@@ 8 3 -198.254028808954615
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0641 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1414 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0554 % / 99.8032 %
|
||
|
||
||T1||/||T2|| : 0.0376
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | -0.020078 |
|
||
| 3 6 | 1 1 | 24 | | -0.020078 |
|
||
| 6 3 | 1 1 | 14 | | 0.014744 |
|
||
| 7 2 | 1 1 | 7 | | 0.014744 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.701311 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.701311 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
|
||
Printed all single excitations greater than 0.007521
|
||
|
||
|
||
Printed all double excitations greater than 0.199859
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8722 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5904 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0934 % / 99.3162 %
|
||
|
||
||T1||/||T2|| : 0.0771
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.043197 |
|
||
| 3 6 | 1 1 | 24 | | -0.043197 |
|
||
| 6 3 | 1 1 | 14 | | 0.030272 |
|
||
| 7 2 | 1 1 | 7 | | -0.030272 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | 0.674107 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.674107 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9562
|
||
|
||
|
||
Printed all single excitations greater than 0.015368
|
||
|
||
|
||
Printed all double excitations greater than 0.199409
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.5530 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1412 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2756 % / 1.5831 %
|
||
|
||
||T1||/||T2|| : 7.2663
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 31 | | 0.673123 |
|
||
| 3 6 | 1 1 | 24 | | 0.673123 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.057099 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.057099 |
|
||
| 6 4 1 2 | 1 1 2 1 | 8 15 | (-) 3317 | 0.037893 |
|
||
| 7 1 1 2 | 1 4 2 1 | 8 18 | (-) 6395 | 0.037893 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9569
|
||
|
||
|
||
Printed all single excitations greater than 0.198133
|
||
|
||
|
||
Printed all double excitations greater than 0.027267
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 68
|
||
Number of t2 amplitudes : 12107
|
||
Total number of amplitudes in ccsd : 12175
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -199.2298319921541179
|
||
Iter. 1: Coupled cluster CC3 energy : -199.2627372564378163
|
||
Iter. 2: Coupled cluster CC3 energy : -199.2580661646508986
|
||
Iter. 3: Coupled cluster CC3 energy : -199.2638109592449780
|
||
Iter. 4: Coupled cluster CC3 energy : -199.2643100857631850
|
||
Iter. 5: Coupled cluster CC3 energy : -199.2642092143426282
|
||
Iter. 6: Coupled cluster CC3 energy : -199.2642927986629502
|
||
Iter. 7: Coupled cluster CC3 energy : -199.2642499601545865
|
||
Iter. 8: Coupled cluster CC3 energy : -199.2642600070935543
|
||
Iter. 9: Coupled cluster CC3 energy : -199.2642667904312646
|
||
Iter. 10: Coupled cluster CC3 energy : -199.2642653216339284
|
||
Iter. 11: Coupled cluster CC3 energy : -199.2642687607159644
|
||
Iter. 12: Coupled cluster CC3 energy : -199.2642688453368578
|
||
Iter. 13: Coupled cluster CC3 energy : -199.2642698293894341
|
||
Iter. 14: Coupled cluster CC3 energy : -199.2642680769753554
|
||
Iter. 15: Coupled cluster CC3 energy : -199.2642684989313864
|
||
Iter. 16: Coupled cluster CC3 energy : -199.2642688191052684
|
||
Iter. 17: Coupled cluster CC3 energy : -199.2642689741031177
|
||
Iter. 18: Coupled cluster CC3 energy : -199.2642689592983629
|
||
Iter. 19: Coupled cluster CC3 energy : -199.2642690093101692
|
||
Iter. 20: Coupled cluster CC3 energy : -199.2642690109844352
|
||
|
||
CC3 energy converged to within 0.10D-07 is -199.264269010984
|
||
Final 2-norm of the CC vector function: 2.16199377D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.6461742842
|
||
|
||
Total RSTAR energy: -199.2298319922
|
||
|
||
Total CC3 energy: -199.2642690110
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 12175
|
||
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= 0.762640
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0867878136 2.3616165395
|
||
2 0.4576200969 12.4524762788
|
||
3 0.5772909814 15.7088866964
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -199.177481197425209
|
||
@@ 1 2 -198.806648914089550
|
||
@@ 1 3 -198.686978029562511
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.3616 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0481 %
|
||
|
||
Double Excitation Contribution : 99.9519 %
|
||
|
||
||T1||/||T2|| : 0.0219
|
||
|
||
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 | 27 | | 0.008664 |
|
||
| 3 3 | 1 1 | 34 | | 0.008664 |
|
||
| 5 5 | 1 1 | 41 | | 0.008127 |
|
||
| 6 6 | 1 1 | 55 | | -0.009554 |
|
||
| 7 7 | 1 1 | 62 | | -0.009554 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.539408 |
|
||
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.539408 |
|
||
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.440964 |
|
||
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.440964 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
Printed all single excitations greater than 0.004386
|
||
|
||
Printed all double excitations greater than 0.199952
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4525 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.8654 %
|
||
|
||
Double Excitation Contribution : 94.1346 %
|
||
|
||
||T1||/||T2|| : 0.2496
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.058407 |
|
||
| 1 1 | 2 2 | 15 | | -0.147252 |
|
||
| 1 1 | 3 2 | 16 | | -0.060439 |
|
||
| 5 5 | 1 1 | 41 | | -0.166337 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.202589 |
|
||
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.202589 |
|
||
| 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | -0.801453 |
|
||
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.275360 |
|
||
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.275360 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9656
|
||
|
||
Printed all single excitations greater than 0.048437
|
||
|
||
Printed all double excitations greater than 0.194046
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7089 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.0939 %
|
||
|
||
Double Excitation Contribution : 97.9061 %
|
||
|
||
||T1||/||T2|| : 0.1462
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | -0.052755 |
|
||
| 1 1 | 2 2 | 15 | | 0.117766 |
|
||
| 1 1 | 3 2 | 16 | | 0.043242 |
|
||
| 5 5 | 1 1 | 41 | | 0.037014 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.339161 |
|
||
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.339161 |
|
||
| 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | 0.587791 |
|
||
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.393705 |
|
||
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.393705 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9516
|
||
|
||
Printed all single excitations greater than 0.028941
|
||
|
||
Printed all double excitations greater than 0.197895
|
||
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= 0.577291
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.092146 2.507419
|
||
2 0.465363 12.663178
|
||
3 0.587263 15.980252
|
||
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= 0.587263
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.091870 2.499917
|
||
2 0.464979 12.652727
|
||
3 0.586754 15.966399
|
||
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= 0.586754
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.091884 2.500298
|
||
2 0.464997 12.653213
|
||
3 0.586778 15.967043
|
||
|
||
Converged root to diff. -0.000024 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -198.677490952803822
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.5003 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0494 %
|
||
|
||
Double Excitation Contribution : 99.9506 %
|
||
|
||
||T1||/||T2|| : 0.0222
|
||
|
||
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 | 27 | | 0.008852 |
|
||
| 3 3 | 1 1 | 34 | | 0.008852 |
|
||
| 5 5 | 1 1 | 41 | | 0.008163 |
|
||
| 6 6 | 1 1 | 55 | | -0.009698 |
|
||
| 7 7 | 1 1 | 62 | | -0.009698 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.538735 |
|
||
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.538735 |
|
||
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.441675 |
|
||
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.441675 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
Printed all single excitations greater than 0.004443
|
||
|
||
Printed all double excitations greater than 0.199951
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6532 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.1267 %
|
||
|
||
Double Excitation Contribution : 93.8733 %
|
||
|
||
||T1||/||T2|| : 0.2555
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.059946 |
|
||
| 1 1 | 2 2 | 15 | | -0.151760 |
|
||
| 1 1 | 3 2 | 16 | | -0.061881 |
|
||
| 5 5 | 1 1 | 41 | | -0.169047 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | -0.815366 |
|
||
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.260453 |
|
||
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.260453 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9271
|
||
|
||
Printed all single excitations greater than 0.049504
|
||
|
||
Printed all double excitations greater than 0.193776
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9670 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.9171 %
|
||
|
||
Double Excitation Contribution : 98.0829 %
|
||
|
||
||T1||/||T2|| : 0.1398
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | -0.051519 |
|
||
| 1 1 | 2 2 | 15 | | 0.113418 |
|
||
| 1 1 | 3 2 | 16 | | 0.041258 |
|
||
| 5 5 | 1 1 | 41 | | 0.030115 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.347474 |
|
||
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.347474 |
|
||
| 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | 0.561900 |
|
||
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.403920 |
|
||
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.403920 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9495
|
||
|
||
Printed all single excitations greater than 0.027692
|
||
|
||
Printed all double excitations greater than 0.198074
|
||
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= 0.464997
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.095173 2.589801
|
||
2 0.469493 12.775560
|
||
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= 0.469493
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.095056 2.586613
|
||
2 0.469333 12.771200
|
||
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= 0.469333
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.095060 2.586726
|
||
2 0.469338 12.771331
|
||
|
||
Converged root to diff. -0.000005 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -198.794931232773592
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.5867 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0502 %
|
||
|
||
Double Excitation Contribution : 99.9498 %
|
||
|
||
||T1||/||T2|| : 0.0224
|
||
|
||
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 | 27 | | 0.008969 |
|
||
| 3 3 | 1 1 | 34 | | 0.008969 |
|
||
| 5 5 | 1 1 | 41 | | 0.008186 |
|
||
| 6 6 | 1 1 | 55 | | -0.009795 |
|
||
| 7 7 | 1 1 | 62 | | -0.009795 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.538351 |
|
||
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.538351 |
|
||
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.442076 |
|
||
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.442076 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
Printed all single excitations greater than 0.004481
|
||
|
||
Printed all double excitations greater than 0.199950
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7713 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.2766 %
|
||
|
||
Double Excitation Contribution : 93.7234 %
|
||
|
||
||T1||/||T2|| : 0.2588
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.060815 |
|
||
| 1 1 | 2 2 | 15 | | -0.154330 |
|
||
| 1 1 | 3 2 | 16 | | -0.062686 |
|
||
| 5 5 | 1 1 | 41 | | -0.170550 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | -0.822817 |
|
||
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.251936 |
|
||
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.252001 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9298
|
||
|
||
Printed all single excitations greater than 0.050106
|
||
|
||
Printed all double excitations greater than 0.193622
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.095060
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.104172 2.834672
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.104172
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.103966 2.829065
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.103966
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.103971 2.829191
|
||
|
||
Converged root to diff. -0.000005 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -199.160298168516789
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.8292 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0523 %
|
||
|
||
Double Excitation Contribution : 99.9477 %
|
||
|
||
||T1||/||T2|| : 0.0229
|
||
|
||
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 | 27 | | 0.009259 |
|
||
| 3 3 | 1 1 | 34 | | 0.009259 |
|
||
| 5 5 | 1 1 | 41 | | 0.008284 |
|
||
| 6 6 | 1 1 | 55 | | -0.010025 |
|
||
| 7 7 | 1 1 | 62 | | -0.010025 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.537406 |
|
||
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.537406 |
|
||
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.443052 |
|
||
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.443052 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9852
|
||
|
||
Printed all single excitations greater than 0.004576
|
||
|
||
Printed all double excitations greater than 0.199948
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 24282
|
||
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= 0.994500
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8027549093 21.8440722624
|
||
2 0.9504818852 25.8639277631
|
||
3 0.9646423578 26.2492538245
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.461514101722400
|
||
@@ 1 2 -198.313787125771256
|
||
@@ 1 3 -198.299626653140365
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8441 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3321 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1705 % / 5.4975 %
|
||
|
||
||T1||/||T2|| : 4.0796
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 41 | | 0.954118 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.195316 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9739
|
||
|
||
|
||
Printed all single excitations greater than 0.194249
|
||
|
||
|
||
Printed all double excitations greater than 0.047615
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.8639 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0425 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4322 % / 4.5254 %
|
||
|
||
||T1||/||T2|| : 4.3785
|
||
|
||
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 | 27 | | 0.598549 |
|
||
| 3 3 | 1 1 | 34 | | 0.598549 |
|
||
| 6 6 | 1 1 | 55 | | 0.310265 |
|
||
| 7 7 | 1 1 | 62 | | 0.310265 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 6 1 | 1 1 1 2 | 38 8 | (-) 3057 | 0.110141 |
|
||
| 5 3 7 1 | 1 1 1 2 | 41 8 | (-) 4659 | 0.110141 |
|
||
| 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | -0.057044 |
|
||
| 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.057044 |
|
||
| 5 6 2 1 | 1 1 1 2 | 15 8 | (-) 8547 | 0.059187 |
|
||
| 5 7 3 1 | 1 1 1 2 | 18 8 | (-) 10080 | 0.059187 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9731
|
||
|
||
|
||
Printed all single excitations greater than 0.194979
|
||
|
||
|
||
Printed all double excitations greater than 0.044531
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2493 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.9875 %
|
||
|
||
Double Excitation Contribution (+/-): 34.1518 % / 61.8607 %
|
||
|
||
||T1||/||T2|| : 0.2038
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | -0.190954 |
|
||
| 5 5 | 1 1 | 41 | | 0.049964 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 6 2 | 1 1 1 1 | 38 15 | (+) 3064 | -0.406599 |
|
||
| 5 1 6 2 | 1 1 1 1 | 38 15 | (-) 3064 | 0.354818 |
|
||
| 5 1 7 3 | 1 1 1 1 | 41 18 | (+) 4669 | -0.406603 |
|
||
| 5 1 7 3 | 1 1 1 1 | 41 18 | (-) 4669 | 0.354821 |
|
||
| 1 5 6 2 | 1 1 1 1 | 39 15 | (-) 9190 | 0.384973 |
|
||
| 1 5 7 3 | 1 1 1 1 | 42 18 | (-) 10798 | 0.384976 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9580
|
||
|
||
|
||
Printed all single excitations greater than 0.039937
|
||
|
||
|
||
Printed all double excitations greater than 0.195972
|
||
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= 0.964642
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.802967 21.849835
|
||
2 0.950597 25.867057
|
||
3 0.965747 26.279324
|
||
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= 0.965747
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.802964 21.849773
|
||
2 0.950597 25.867072
|
||
3 0.965708 26.278248
|
||
|
||
Converged root to diff. 0.000040 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -198.298561131942364
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8498 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3513 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1700 % / 5.4787 %
|
||
|
||
||T1||/||T2|| : 4.0869
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 41 | | 0.954170 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.194971 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9739
|
||
|
||
|
||
Printed all single excitations greater than 0.194269
|
||
|
||
|
||
Printed all double excitations greater than 0.047534
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.8671 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0959 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4301 % / 4.4739 %
|
||
|
||
||T1||/||T2|| : 4.4036
|
||
|
||
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 | 27 | | 0.598751 |
|
||
| 3 3 | 1 1 | 34 | | 0.598751 |
|
||
| 6 6 | 1 1 | 55 | | 0.310354 |
|
||
| 7 7 | 1 1 | 62 | | 0.310354 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 6 1 | 1 1 1 2 | 38 8 | (-) 3057 | 0.109397 |
|
||
| 5 3 7 1 | 1 1 1 2 | 41 8 | (-) 4659 | 0.109397 |
|
||
| 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | -0.056919 |
|
||
| 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.056919 |
|
||
| 5 6 2 1 | 1 1 1 2 | 15 8 | (-) 8547 | 0.058847 |
|
||
| 5 7 3 1 | 1 1 1 2 | 18 8 | (-) 10080 | 0.058847 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9731
|
||
|
||
|
||
Printed all single excitations greater than 0.195034
|
||
|
||
|
||
Printed all double excitations greater than 0.044290
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2782 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.1682 %
|
||
|
||
Double Excitation Contribution (+/-): 34.0211 % / 61.8107 %
|
||
|
||
||T1||/||T2|| : 0.2086
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | -0.195882 |
|
||
| 5 5 | 1 1 | 41 | | 0.048736 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 6 2 | 1 1 1 1 | 38 15 | (+) 3064 | -0.405782 |
|
||
| 5 1 6 2 | 1 1 1 1 | 38 15 | (-) 3064 | 0.354575 |
|
||
| 5 1 7 3 | 1 1 1 1 | 41 18 | (+) 4669 | -0.405786 |
|
||
| 5 1 7 3 | 1 1 1 1 | 41 18 | (-) 4669 | 0.354578 |
|
||
| 1 5 6 2 | 1 1 1 1 | 39 15 | (-) 9190 | 0.385002 |
|
||
| 1 5 7 3 | 1 1 1 1 | 42 18 | (-) 10798 | 0.385005 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9581
|
||
|
||
|
||
Printed all single excitations greater than 0.040832
|
||
|
||
|
||
Printed all double excitations greater than 0.195787
|
||
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= 0.950597
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.803065 21.852508
|
||
2 0.950655 25.868636
|
||
|
||
Converged root to diff. -0.000057 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -198.313614102881360
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8525 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3604 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1699 % / 5.4697 %
|
||
|
||
||T1||/||T2|| : 4.0904
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 41 | | 0.954203 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.194800 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9739
|
||
|
||
|
||
Printed all single excitations greater than 0.194279
|
||
|
||
|
||
Printed all double excitations greater than 0.047496
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.8686 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1202 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4285 % / 4.4513 %
|
||
|
||
||T1||/||T2|| : 4.4150
|
||
|
||
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 | 27 | | 0.598841 |
|
||
| 3 3 | 1 1 | 34 | | 0.598841 |
|
||
| 6 6 | 1 1 | 55 | | 0.310399 |
|
||
| 7 7 | 1 1 | 62 | | 0.310399 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 6 1 | 1 1 1 2 | 38 8 | (-) 3057 | 0.109071 |
|
||
| 5 3 7 1 | 1 1 1 2 | 41 8 | (-) 4659 | 0.109071 |
|
||
| 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | -0.056844 |
|
||
| 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.056844 |
|
||
| 5 6 2 1 | 1 1 1 2 | 15 8 | (-) 8547 | 0.058703 |
|
||
| 5 7 3 1 | 1 1 1 2 | 18 8 | (-) 10080 | 0.058703 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9732
|
||
|
||
|
||
Printed all single excitations greater than 0.195059
|
||
|
||
|
||
Printed all double excitations greater than 0.044181
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.803065
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.804063 21.879672
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.804063
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.804061 21.879623
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -198.460207654369668
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8796 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4515 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1679 % / 5.3806 %
|
||
|
||
||T1||/||T2|| : 4.1259
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 41 | | 0.954461 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.193076 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9738
|
||
|
||
|
||
Printed all single excitations greater than 0.194372
|
||
|
||
|
||
Printed all double excitations greater than 0.047111
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11448
|
||
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= 0.935728
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0350964186 0.9550221314
|
||
2 0.4571117928 12.4386446194
|
||
3 0.9106273710 24.7794312648
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -199.229172592365956
|
||
@@ 2 2 -198.807157218233812
|
||
@@ 2 3 -198.353641639968174
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.9550 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 72.0885 %
|
||
|
||
Double Excitation Contribution : 27.9115 %
|
||
|
||
||T1||/||T2|| : 1.6071
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 38 | | 0.845781 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.506698 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
Printed all single excitations greater than 0.169810
|
||
|
||
Printed all double excitations greater than 0.105663
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4386 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 24.0039 %
|
||
|
||
Double Excitation Contribution : 75.9961 %
|
||
|
||
||T1||/||T2|| : 0.5620
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 16 | | -0.100258 |
|
||
| 5 6 | 1 1 | 38 | | 0.474391 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | -0.838947 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9690
|
||
|
||
Printed all single excitations greater than 0.097988
|
||
|
||
Printed all double excitations greater than 0.174351
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.7794 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 31.5442 %
|
||
|
||
Double Excitation Contribution : 68.4558 %
|
||
|
||
||T1||/||T2|| : 0.6788
|
||
|
||
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 | 15 | | 0.546945 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.585632 |
|
||
| 1 5 6 1 | 11 4 1 2 | 49 18 | 6637 | 0.508100 |
|
||
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.180946 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9659
|
||
|
||
Printed all single excitations greater than 0.112329
|
||
|
||
Printed all double excitations greater than 0.165476
|
||
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= 0.910627
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.035319 0.961080
|
||
2 0.458137 12.466551
|
||
3 0.911195 24.794870
|
||
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= 0.911195
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.035314 0.960943
|
||
2 0.458114 12.465908
|
||
3 0.911184 24.794583
|
||
|
||
Converged root to diff. 0.000011 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -198.353084816279448
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.9609 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 72.1693 %
|
||
|
||
Double Excitation Contribution : 27.8307 %
|
||
|
||
||T1||/||T2|| : 1.6103
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 38 | | 0.846257 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.505916 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
Printed all single excitations greater than 0.169905
|
||
|
||
Printed all double excitations greater than 0.105510
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4659 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 23.9615 %
|
||
|
||
Double Excitation Contribution : 76.0385 %
|
||
|
||
||T1||/||T2|| : 0.5614
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 16 | | -0.100477 |
|
||
| 5 6 | 1 1 | 38 | | 0.473872 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | -0.839067 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9689
|
||
|
||
Printed all single excitations greater than 0.097901
|
||
|
||
Printed all double excitations greater than 0.174400
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.7946 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 32.5071 %
|
||
|
||
Double Excitation Contribution : 67.4929 %
|
||
|
||
||T1||/||T2|| : 0.6940
|
||
|
||
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 | 15 | | 0.555160 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.580249 |
|
||
| 1 5 6 1 | 11 4 1 2 | 49 18 | 6637 | 0.503810 |
|
||
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.182242 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9654
|
||
|
||
Printed all single excitations greater than 0.114030
|
||
|
||
Printed all double excitations greater than 0.164308
|
||
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= 0.458114
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.038895 1.058390
|
||
2 0.473739 12.891104
|
||
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= 0.473739
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.038783 1.055333
|
||
2 0.473275 12.878481
|
||
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= 0.473275
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.038786 1.055423
|
||
2 0.473290 12.878867
|
||
|
||
Converged root to diff. -0.000014 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -198.790979353360910
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.0554 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 73.3708 %
|
||
|
||
Double Excitation Contribution : 26.6292 %
|
||
|
||
||T1||/||T2|| : 1.6599
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 38 | | 0.853303 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.494130 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
Printed all single excitations greater than 0.171314
|
||
|
||
Printed all double excitations greater than 0.103207
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8789 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 23.2970 %
|
||
|
||
Double Excitation Contribution : 76.7030 %
|
||
|
||
||T1||/||T2|| : 0.5511
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 16 | | -0.103640 |
|
||
| 5 6 | 1 1 | 38 | | 0.465723 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | -0.841202 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9671
|
||
|
||
Printed all single excitations greater than 0.096534
|
||
|
||
Printed all double excitations greater than 0.175161
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.038786
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.041619 1.132511
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.041619
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.041602 1.132055
|
||
|
||
Converged root to diff. 0.000017 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -199.222666748372546
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.1321 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 74.2557 %
|
||
|
||
Double Excitation Contribution : 25.7443 %
|
||
|
||
||T1||/||T2|| : 1.6983
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 38 | | 0.858454 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.485260 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
Printed all single excitations greater than 0.172343
|
||
|
||
Printed all double excitations greater than 0.101478
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 22842
|
||
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= 0.889272
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0206712564 0.5624934998
|
||
2 0.3727661348 10.1434825149
|
||
3 0.8758863139 23.8340790107
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -199.243597754592713
|
||
@@ 2 2 -198.891502876168516
|
||
@@ 2 3 -198.388382697125479
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.5625 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.4722 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1156 % / 6.4122 %
|
||
|
||
||T1||/||T2|| : 3.7840
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 38 | | 0.961507 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.238433 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9906
|
||
|
||
|
||
Printed all single excitations greater than 0.193362
|
||
|
||
|
||
Printed all double excitations greater than 0.051099
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1435 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 44.9449 %
|
||
|
||
Double Excitation Contribution (+/-): 1.7775 % / 53.2775 %
|
||
|
||
||T1||/||T2|| : 0.9035
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 16 | | -0.165443 |
|
||
| 5 6 | 1 1 | 38 | | 0.639640 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | 0.705996 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9669
|
||
|
||
|
||
Printed all single excitations greater than 0.134082
|
||
|
||
|
||
Printed all double excitations greater than 0.148398
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8341 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5835 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3156 % / 8.1009 %
|
||
|
||
||T1||/||T2|| : 3.2987
|
||
|
||
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 | 15 | | 0.824003 |
|
||
| 5 6 | 2 1 | 39 | | 0.477072 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 8 1 1 | 19 48 | (-) 2557 | 0.128241 |
|
||
| 5 5 6 5 | 9 7 1 1 | 46 47 | (-) 2530 | 0.157257 |
|
||
| 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.093919 |
|
||
| 1 5 6 1 | 11 4 1 2 | 49 18 | (-) 6637 | -0.100685 |
|
||
| 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | -0.092300 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
|
||
Printed all single excitations greater than 0.191399
|
||
|
||
|
||
Printed all double excitations greater than 0.058022
|
||
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= 0.875886
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.020759 0.564882
|
||
2 0.373345 10.159221
|
||
3 0.875999 23.837145
|
||
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= 0.875999
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.020759 0.564870
|
||
2 0.373340 10.159095
|
||
3 0.875999 23.837145
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -198.388270016664933
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.5649 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.4860 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1156 % / 6.3984 %
|
||
|
||
||T1||/||T2|| : 3.7883
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 38 | | 0.961579 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.238153 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9906
|
||
|
||
|
||
Printed all single excitations greater than 0.193376
|
||
|
||
|
||
Printed all double excitations greater than 0.051045
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1591 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 44.9173 %
|
||
|
||
Double Excitation Contribution (+/-): 1.7792 % / 53.3036 %
|
||
|
||
||T1||/||T2|| : 0.9030
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 16 | | -0.165684 |
|
||
| 5 6 | 1 1 | 38 | | 0.639336 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | 0.706119 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9669
|
||
|
||
|
||
Printed all single excitations greater than 0.134041
|
||
|
||
|
||
Printed all double excitations greater than 0.148436
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8371 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6701 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3141 % / 8.0158 %
|
||
|
||
||T1||/||T2|| : 3.3174
|
||
|
||
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 | 15 | | 0.824281 |
|
||
| 5 6 | 2 1 | 39 | | 0.477492 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 5 8 1 1 | 19 48 | (-) 2557 | 0.126622 |
|
||
| 5 5 6 5 | 9 7 1 1 | 46 47 | (-) 2530 | 0.156781 |
|
||
| 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.093712 |
|
||
| 1 5 6 1 | 11 4 1 2 | 49 18 | (-) 6637 | -0.099672 |
|
||
| 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | -0.092152 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
|
||
Printed all single excitations greater than 0.191489
|
||
|
||
|
||
Printed all double excitations greater than 0.057723
|
||
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= 0.373340
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.023698 0.644865
|
||
2 0.391530 10.654080
|
||
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= 0.391530
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.023602 0.642241
|
||
2 0.390970 10.638833
|
||
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= 0.390970
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.023604 0.642292
|
||
2 0.390986 10.639281
|
||
|
||
Converged root to diff. -0.000016 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -198.873282600154283
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.6423 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8908 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1161 % / 5.9931 %
|
||
|
||
||T1||/||T2|| : 3.9203
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 38 | | 0.963677 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.229835 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
|
||
Printed all single excitations greater than 0.193795
|
||
|
||
|
||
Printed all double excitations greater than 0.049434
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6393 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 44.0127 %
|
||
|
||
Double Excitation Contribution (+/-): 1.8161 % / 54.1712 %
|
||
|
||
||T1||/||T2|| : 0.8866
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 16 | | -0.173012 |
|
||
| 5 6 | 1 1 | 38 | | 0.629396 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | 0.710369 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9647
|
||
|
||
|
||
Printed all single excitations greater than 0.132684
|
||
|
||
|
||
Printed all double excitations greater than 0.149649
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.023604
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.025409 0.691420
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.025409
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.025408 0.691385
|
||
|
||
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 -199.238861091740262
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.6914 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1113 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1164 % / 5.7723 %
|
||
|
||
||T1||/||T2|| : 3.9977
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 38 | | 0.964818 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.225174 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
|
||
Printed all single excitations greater than 0.194022
|
||
|
||
|
||
Printed all double excitations greater than 0.048533
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11448
|
||
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= 0.935728
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0350964186 0.9550221314
|
||
2 0.4571117928 12.4386446194
|
||
3 0.9106273710 24.7794312648
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -199.229172592365956
|
||
@@ 3 2 -198.807157218233812
|
||
@@ 3 3 -198.353641639968174
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.9550 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 72.0885 %
|
||
|
||
Double Excitation Contribution : 27.9115 %
|
||
|
||
||T1||/||T2|| : 1.6071
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 41 | | 0.845781 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.506698 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
Printed all single excitations greater than 0.169810
|
||
|
||
Printed all double excitations greater than 0.105663
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4386 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 24.0039 %
|
||
|
||
Double Excitation Contribution : 75.9961 %
|
||
|
||
||T1||/||T2|| : 0.5620
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 19 | | -0.100258 |
|
||
| 5 7 | 1 1 | 41 | | 0.474391 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | -0.838947 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9690
|
||
|
||
Printed all single excitations greater than 0.097988
|
||
|
||
Printed all double excitations greater than 0.174351
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.7794 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 31.5442 %
|
||
|
||
Double Excitation Contribution : 68.4558 %
|
||
|
||
||T1||/||T2|| : 0.6788
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.546945 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.585632 |
|
||
| 4 5 6 1 | 2 8 1 2 | 40 22 | 6844 | 0.508100 |
|
||
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.180946 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9659
|
||
|
||
Printed all single excitations greater than 0.112329
|
||
|
||
Printed all double excitations greater than 0.165476
|
||
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= 0.910627
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.035319 0.961080
|
||
2 0.458137 12.466551
|
||
3 0.911195 24.794870
|
||
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= 0.911195
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.035314 0.960943
|
||
2 0.458114 12.465908
|
||
3 0.911184 24.794583
|
||
|
||
Converged root to diff. 0.000011 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -198.353084816279448
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.9609 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 72.1693 %
|
||
|
||
Double Excitation Contribution : 27.8307 %
|
||
|
||
||T1||/||T2|| : 1.6103
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 41 | | 0.846257 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.505916 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
Printed all single excitations greater than 0.169905
|
||
|
||
Printed all double excitations greater than 0.105510
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4659 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 23.9615 %
|
||
|
||
Double Excitation Contribution : 76.0385 %
|
||
|
||
||T1||/||T2|| : 0.5614
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 19 | | -0.100477 |
|
||
| 5 7 | 1 1 | 41 | | 0.473872 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | -0.839067 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9689
|
||
|
||
Printed all single excitations greater than 0.097901
|
||
|
||
Printed all double excitations greater than 0.174400
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.7946 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 32.5071 %
|
||
|
||
Double Excitation Contribution : 67.4929 %
|
||
|
||
||T1||/||T2|| : 0.6940
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.555160 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.580249 |
|
||
| 4 5 6 1 | 2 8 1 2 | 40 22 | 6844 | 0.503810 |
|
||
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.182242 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9654
|
||
|
||
Printed all single excitations greater than 0.114030
|
||
|
||
Printed all double excitations greater than 0.164308
|
||
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= 0.458114
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.038895 1.058390
|
||
2 0.473739 12.891104
|
||
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= 0.473739
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.038783 1.055333
|
||
2 0.473275 12.878481
|
||
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= 0.473275
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.038786 1.055423
|
||
2 0.473290 12.878867
|
||
|
||
Converged root to diff. -0.000014 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -198.790979353360910
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.0554 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 73.3708 %
|
||
|
||
Double Excitation Contribution : 26.6292 %
|
||
|
||
||T1||/||T2|| : 1.6599
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 41 | | 0.853303 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.494130 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
Printed all single excitations greater than 0.171314
|
||
|
||
Printed all double excitations greater than 0.103207
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8789 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 23.2970 %
|
||
|
||
Double Excitation Contribution : 76.7030 %
|
||
|
||
||T1||/||T2|| : 0.5511
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 19 | | -0.103640 |
|
||
| 5 7 | 1 1 | 41 | | 0.465723 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | -0.841202 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9671
|
||
|
||
Printed all single excitations greater than 0.096534
|
||
|
||
Printed all double excitations greater than 0.175161
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.038786
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.041619 1.132511
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.041619
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.041602 1.132055
|
||
|
||
Converged root to diff. 0.000017 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -199.222666748372546
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.1321 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 74.2557 %
|
||
|
||
Double Excitation Contribution : 25.7443 %
|
||
|
||
||T1||/||T2|| : 1.6983
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 41 | | 0.858454 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.485260 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
Printed all single excitations greater than 0.172343
|
||
|
||
Printed all double excitations greater than 0.101478
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 22842
|
||
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= 0.889272
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0206712564 0.5624934998
|
||
2 0.3727661348 10.1434825149
|
||
3 0.8758863139 23.8340790107
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -199.243597754592713
|
||
@@ 3 2 -198.891502876168516
|
||
@@ 3 3 -198.388382697125479
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.5625 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.4722 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1156 % / 6.4122 %
|
||
|
||
||T1||/||T2|| : 3.7840
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 41 | | 0.961507 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.238433 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9906
|
||
|
||
|
||
Printed all single excitations greater than 0.193362
|
||
|
||
|
||
Printed all double excitations greater than 0.051099
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1435 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 44.9449 %
|
||
|
||
Double Excitation Contribution (+/-): 1.7775 % / 53.2775 %
|
||
|
||
||T1||/||T2|| : 0.9035
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 19 | | -0.165443 |
|
||
| 5 7 | 1 1 | 41 | | 0.639640 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | 0.705996 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9669
|
||
|
||
|
||
Printed all single excitations greater than 0.134082
|
||
|
||
|
||
Printed all double excitations greater than 0.148398
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8341 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5835 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3156 % / 8.1009 %
|
||
|
||
||T1||/||T2|| : 3.2987
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.824003 |
|
||
| 5 7 | 2 1 | 42 | | 0.477072 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 7 12 1 1 | 7 52 | (-) 2761 | 0.128241 |
|
||
| 7 5 5 5 | 4 11 1 1 | 34 51 | (-) 2734 | 0.157257 |
|
||
| 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.093919 |
|
||
| 4 5 6 1 | 2 8 1 2 | 40 22 | (-) 6844 | -0.100685 |
|
||
| 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | -0.092300 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
|
||
Printed all single excitations greater than 0.191399
|
||
|
||
|
||
Printed all double excitations greater than 0.058022
|
||
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= 0.875886
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.020759 0.564882
|
||
2 0.373345 10.159221
|
||
3 0.875999 23.837145
|
||
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= 0.875999
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.020759 0.564870
|
||
2 0.373340 10.159095
|
||
3 0.875999 23.837145
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -198.388270016664933
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.5649 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.4860 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1156 % / 6.3984 %
|
||
|
||
||T1||/||T2|| : 3.7883
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 41 | | 0.961579 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.238153 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9906
|
||
|
||
|
||
Printed all single excitations greater than 0.193376
|
||
|
||
|
||
Printed all double excitations greater than 0.051045
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1591 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 44.9173 %
|
||
|
||
Double Excitation Contribution (+/-): 1.7792 % / 53.3036 %
|
||
|
||
||T1||/||T2|| : 0.9030
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 19 | | -0.165684 |
|
||
| 5 7 | 1 1 | 41 | | 0.639336 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | 0.706119 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9669
|
||
|
||
|
||
Printed all single excitations greater than 0.134041
|
||
|
||
|
||
Printed all double excitations greater than 0.148436
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8371 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6701 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3141 % / 8.0158 %
|
||
|
||
||T1||/||T2|| : 3.3174
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.824281 |
|
||
| 5 7 | 2 1 | 42 | | 0.477492 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 7 12 1 1 | 7 52 | (-) 2761 | 0.126622 |
|
||
| 7 5 5 5 | 4 11 1 1 | 34 51 | (-) 2734 | 0.156781 |
|
||
| 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.093712 |
|
||
| 4 5 6 1 | 2 8 1 2 | 40 22 | (-) 6844 | -0.099672 |
|
||
| 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | -0.092152 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
|
||
Printed all single excitations greater than 0.191489
|
||
|
||
|
||
Printed all double excitations greater than 0.057723
|
||
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= 0.373340
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.023698 0.644865
|
||
2 0.391530 10.654080
|
||
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= 0.391530
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.023602 0.642241
|
||
2 0.390970 10.638833
|
||
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= 0.390970
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.023604 0.642292
|
||
2 0.390986 10.639281
|
||
|
||
Converged root to diff. -0.000016 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -198.873282600154283
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.6423 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8908 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1161 % / 5.9931 %
|
||
|
||
||T1||/||T2|| : 3.9203
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 41 | | 0.963677 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.229835 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
|
||
Printed all single excitations greater than 0.193795
|
||
|
||
|
||
Printed all double excitations greater than 0.049434
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6393 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 44.0127 %
|
||
|
||
Double Excitation Contribution (+/-): 1.8161 % / 54.1712 %
|
||
|
||
||T1||/||T2|| : 0.8866
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 19 | | -0.173012 |
|
||
| 5 7 | 1 1 | 41 | | 0.629396 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | 0.710369 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9647
|
||
|
||
|
||
Printed all single excitations greater than 0.132684
|
||
|
||
|
||
Printed all double excitations greater than 0.149649
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.023604
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.025409 0.691420
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.025409
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.025408 0.691385
|
||
|
||
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 -199.238861091740262
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.6914 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1113 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1164 % / 5.7723 %
|
||
|
||
||T1||/||T2|| : 3.9977
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 41 | | 0.964818 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.225174 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
|
||
Printed all single excitations greater than 0.194022
|
||
|
||
|
||
Printed all double excitations greater than 0.048533
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 10938
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.037160
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0748717291 2.0373633869
|
||
2 0.4412743945 12.0076870911
|
||
3 0.9734364173 26.4885523550
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -199.189397281888546
|
||
@@ 4 2 -198.822994616471277
|
||
@@ 4 3 -198.290832593688975
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.0374 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0191 %
|
||
|
||
Double Excitation Contribution : 99.9809 %
|
||
|
||
||T1||/||T2|| : 0.0138
|
||
|
||
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 | 14 | | -0.005897 |
|
||
| 3 2 | 1 1 | 7 | | -0.005897 |
|
||
| 6 7 | 1 1 | 31 | | 0.006411 |
|
||
| 6 7 | 4 1 | 34 | | -0.003025 |
|
||
| 7 6 | 1 1 | 24 | | 0.006411 |
|
||
| 7 6 | 4 1 | 27 | | -0.003025 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | 0.787872 |
|
||
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.603399 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9925
|
||
|
||
Printed all single excitations greater than 0.002763
|
||
|
||
Printed all double excitations greater than 0.199981
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0077 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0334 %
|
||
|
||
Double Excitation Contribution : 99.9666 %
|
||
|
||
||T1||/||T2|| : 0.0183
|
||
|
||
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 | 14 | | -0.009672 |
|
||
| 3 2 | 1 1 | 7 | | -0.009672 |
|
||
| 6 7 | 1 1 | 31 | | -0.006642 |
|
||
| 7 6 | 1 1 | 24 | | -0.006642 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.596635 |
|
||
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.779482 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9818
|
||
|
||
Printed all single excitations greater than 0.003655
|
||
|
||
Printed all double excitations greater than 0.199967
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.4886 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1823 %
|
||
|
||
Double Excitation Contribution : 99.8177 %
|
||
|
||
||T1||/||T2|| : 0.0427
|
||
|
||
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 | 14 | | 0.028799 |
|
||
| 3 2 | 1 1 | 7 | | -0.028799 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 6 2 | 1 4 1 1 | 38 18 | 956 | 0.478672 |
|
||
| 4 5 2 6 | 1 4 1 1 | 15 41 | 2175 | -0.478672 |
|
||
| 4 5 6 2 | 1 4 1 1 | 39 18 | 6389 | 0.499693 |
|
||
| 8 1 2 6 | 1 4 1 1 | 15 42 | 7661 | -0.499693 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
Printed all single excitations greater than 0.008540
|
||
|
||
Printed all double excitations greater than 0.199818
|
||
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= 0.973436
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.077114 2.098387
|
||
2 0.448020 12.191247
|
||
3 0.975801 26.552884
|
||
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= 0.975801
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.077033 2.096165
|
||
2 0.447777 12.184644
|
||
3 0.975714 26.550537
|
||
|
||
Converged root to diff. 0.000086 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -198.288554703876088
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.0962 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0194 %
|
||
|
||
Double Excitation Contribution : 99.9806 %
|
||
|
||
||T1||/||T2|| : 0.0139
|
||
|
||
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 | 14 | | -0.005953 |
|
||
| 3 2 | 1 1 | 7 | | -0.005953 |
|
||
| 6 7 | 1 1 | 31 | | 0.006465 |
|
||
| 6 7 | 4 1 | 34 | | -0.003023 |
|
||
| 7 6 | 1 1 | 24 | | 0.006465 |
|
||
| 7 6 | 4 1 | 27 | | -0.003023 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | 0.786903 |
|
||
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.604619 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
Printed all single excitations greater than 0.002782
|
||
|
||
Printed all double excitations greater than 0.199981
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1846 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0353 %
|
||
|
||
Double Excitation Contribution : 99.9647 %
|
||
|
||
||T1||/||T2|| : 0.0188
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | -0.009974 |
|
||
| 3 2 | 1 1 | 7 | | -0.009974 |
|
||
| 6 7 | 1 1 | 31 | | -0.006876 |
|
||
| 7 6 | 1 1 | 24 | | -0.006876 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.597417 |
|
||
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.778118 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
Printed all single excitations greater than 0.003757
|
||
|
||
Printed all double excitations greater than 0.199965
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.5505 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1984 %
|
||
|
||
Double Excitation Contribution : 99.8016 %
|
||
|
||
||T1||/||T2|| : 0.0446
|
||
|
||
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 | 14 | | 0.030037 |
|
||
| 3 2 | 1 1 | 7 | | -0.030037 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 6 2 | 1 4 1 1 | 38 18 | 956 | 0.479114 |
|
||
| 4 5 2 6 | 1 4 1 1 | 15 41 | 2175 | -0.479114 |
|
||
| 4 5 6 2 | 1 4 1 1 | 39 18 | 6389 | 0.499103 |
|
||
| 8 1 2 6 | 1 4 1 1 | 15 42 | 7661 | -0.499103 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
Printed all single excitations greater than 0.008908
|
||
|
||
Printed all double excitations greater than 0.199802
|
||
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= 0.447777
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.092981 2.530150
|
||
2 0.491407 13.371864
|
||
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= 0.491407
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.091814 2.498383
|
||
2 0.488447 13.291329
|
||
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= 0.488447
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.091894 2.500558
|
||
2 0.488651 13.296876
|
||
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= 0.488651
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.091888 2.500409
|
||
2 0.488637 13.296490
|
||
|
||
Converged root to diff. 0.000014 for root 2 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -198.775631970663397
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.5004 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0212 %
|
||
|
||
Double Excitation Contribution : 99.9788 %
|
||
|
||
||T1||/||T2|| : 0.0146
|
||
|
||
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 | 14 | | -0.006341 |
|
||
| 3 2 | 1 1 | 7 | | -0.006341 |
|
||
| 6 7 | 1 1 | 31 | | 0.006801 |
|
||
| 6 7 | 4 1 | 34 | | -0.003019 |
|
||
| 7 6 | 1 1 | 24 | | 0.006801 |
|
||
| 7 6 | 4 1 | 27 | | -0.003019 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | 0.781460 |
|
||
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.611356 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9923
|
||
|
||
Printed all single excitations greater than 0.002913
|
||
|
||
Printed all double excitations greater than 0.199979
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2965 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0485 %
|
||
|
||
Double Excitation Contribution : 99.9515 %
|
||
|
||
||T1||/||T2|| : 0.0220
|
||
|
||
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 | 14 | | -0.011888 |
|
||
| 3 2 | 1 1 | 7 | | -0.011888 |
|
||
| 6 7 | 1 1 | 31 | | -0.008345 |
|
||
| 7 6 | 1 1 | 24 | | -0.008345 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.601327 |
|
||
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.770129 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
Printed all single excitations greater than 0.004404
|
||
|
||
Printed all double excitations greater than 0.199951
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.091888
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.101722 2.767999
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.101722
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.101498 2.761894
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.101498
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.101503 2.762034
|
||
|
||
Converged root to diff. -0.000005 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -199.162766125704053
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.7620 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0223 %
|
||
|
||
Double Excitation Contribution : 99.9777 %
|
||
|
||
||T1||/||T2|| : 0.0149
|
||
|
||
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 | 14 | | -0.006555 |
|
||
| 3 2 | 1 1 | 7 | | -0.006555 |
|
||
| 6 7 | 1 1 | 31 | | 0.006991 |
|
||
| 6 7 | 4 1 | 34 | | -0.003019 |
|
||
| 7 6 | 1 1 | 24 | | 0.006991 |
|
||
| 7 6 | 4 1 | 27 | | -0.003019 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | 0.778781 |
|
||
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.614615 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9922
|
||
|
||
Printed all single excitations greater than 0.002986
|
||
|
||
Printed all double excitations greater than 0.199978
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 21839
|
||
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
|
||
|
||
*** CCEQ_SOL-MAXIMUM NUMBER OF MICROITERATIONS 40 REACHED.
|
||
|
||
--- SEVERE ERROR, PROGRAM WILL BE ABORTED ---
|
||
Date and time (Linux) : Wed Oct 9 12:38:24 2019
|
||
Host name : nazare070.cluster
|
||
|
||
Reason: *** CCEQ_SOL-MAX. MICROITERATIONS REACHED
|
||
|
||
Total CPU time used in DALTON: 1 hour 45 minutes 23 seconds
|
||
Total wall time used in DALTON: 24 minutes 50 seconds
|
||
|
||
|
||
QTRACE dump of internal trace stack
|
||
|
||
========================
|
||
level module
|
||
========================
|
||
6 CCEQ_SOL
|
||
5 CC_EXCI
|
||
4 CC_DRV
|
||
3 CC
|
||
2 DALTON
|
||
1 DALTON main
|
||
========================
|
||
|