7380 lines
290 KiB
Plaintext
7380 lines
290 KiB
Plaintext
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
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( Web site: http://daltonprogram.org )
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----------------------------------------------------------------------------
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NOTE:
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|
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Dalton is an experimental code for the evaluation of molecular
|
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properties using (MC)SCF, DFT, CI, and CC wave functions.
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The authors accept no responsibility for the performance of
|
||
the code or for the correctness of the results.
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The code (in whole or part) is provided under a licence and
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is not to be reproduced for further distribution without
|
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the written permission of the authors or their representatives.
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See the home page "http://daltonprogram.org" for further information.
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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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K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
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L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
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P. Dahle, E. K. Dalskov, U. Ekstroem,
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T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
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L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
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||
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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||
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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P. Joergensen, J. Kauczor, S. Kirpekar,
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T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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||
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
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O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
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Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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Ove Christiansen, Aarhus University, Denmark (CC module)
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Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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||
Kasper Hald, Aarhus University, Denmark (CC module)
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Asger Halkier, Aarhus University, Denmark (CC module)
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Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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||
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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||
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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||
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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||
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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||
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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||
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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||
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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||
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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||
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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||
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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||
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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||
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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||
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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||
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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||
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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||
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Anders Osted, Copenhagen University, Denmark (QM/MM)
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Martin J. Packer, University of Sheffield, UK (SOPPA)
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Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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||
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
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||
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
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||
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
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||
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
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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 11:59:56 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
|
||
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
|
||
| 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 2.800
|
||
|
||
|
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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)
|
||
|
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Symmetry Independent Centres
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||
----------------------------
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||
9 : 0.00000000 0.00000000 1.40000000 Isotope 1
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||
|
||
The following elements were found: X Y Z
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||
|
||
|
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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
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||
|
||
* Group multiplication table
|
||
|
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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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 1.4000000000
|
||
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.4000000000
|
||
|
||
|
||
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: 1.481696 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr)
|
||
between atoms 2 and 1, "F _2" and "F _1".
|
||
|
||
Min YX interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: F _2 F _1 1.481696
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 20.854771 0.000000 1.000000 0.000000
|
||
IC 20.854771 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 24233.26 MHz ( 0.808334 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 28.928571428571 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
|
||
-26.385084 -1.755111 -0.795361
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.791828
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.791828
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-26.384489 -1.469612 -0.580743
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.668172
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.668172
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 11:59:56 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 -198.637869007 1.75D+00 -1.99D+02 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.002176
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -198.735918438 3.67D-01 -9.80D-02 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.000994
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -198.740446948 7.57D-02 -4.53D-03 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.002268
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -198.740891668 2.50D-02 -4.45D-04 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.001659
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -198.740924073 5.83D-03 -3.24D-05 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.001861
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -198.740925739 5.57D-04 -1.67D-06 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.001812
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -198.740925757 5.49D-05 -1.83D-08 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.001815
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -198.740925758 4.36D-06 -2.09D-10 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.001815
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -198.740925758 4.89D-07 -1.76D-12 3 1 1 0 2 1 1 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -198.740925757610 4.89D-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 -26.43466732 -1.73354071 -0.72468845 0.68222027 0.96764026
|
||
2.11328085 2.23599936 3.20766408 3.83022187 6.96693211
|
||
7.20305187 8.70996402 8.89432590 9.40455018 13.30384374
|
||
22.02091935
|
||
|
||
2 B3u -0.79657048 0.80708646 1.88980312 3.76535523 6.97758408
|
||
7.32409371 8.65293717 8.85945058
|
||
|
||
3 B2u -0.79657048 0.80708646 1.88980312 3.76535523 6.97758408
|
||
7.32409371 8.65293717 8.85945058
|
||
|
||
4 B1g 2.11328085 7.20305187 8.70996402
|
||
|
||
5 B1u -26.43446036 -1.51437268 0.04361717 0.76994040 1.20408238
|
||
2.30017433 3.19418585 3.42082343 5.00682033 7.37936910
|
||
7.97454668 8.83512318 9.09791366 10.97578065 14.41935171
|
||
22.26424630
|
||
|
||
6 B2g -0.67746039 0.94024871 2.73677232 4.00147956 7.33928953
|
||
7.60488379 8.99993154 9.29706239
|
||
|
||
7 B3g -0.67746039 0.94024871 2.73677232 4.00147956 7.33928953
|
||
7.60488379 8.99993154 9.29706239
|
||
|
||
8 Au 2.30017433 7.37936910 8.83512318
|
||
|
||
E(LUMO) : 0.04361717 au (symmetry 5)
|
||
- E(HOMO) : -0.67746039 au (symmetry 7)
|
||
------------------------------------------
|
||
gap : 0.72107755 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.136 0.028
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -198.740925757610
|
||
@ Nuclear repulsion: 28.928571428571
|
||
@ Electronic energy: -227.669497186181
|
||
|
||
@ Final gradient norm: 0.000000488774
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 11:59:57 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 0.7037 -0.0030 0.0044 0.0342 0.0015 0.0000 0.0729
|
||
2 F :s -0.0121 0.6656 0.1567 -0.2189 0.0444 0.0000 0.4775
|
||
3 F :s 0.0039 0.0033 -0.0052 -0.5084 0.1132 -0.0000 -0.0262
|
||
4 F :s 0.0013 -0.0287 0.0698 2.0687 -0.2378 0.0000 -0.1771
|
||
5 F :pz -0.0016 -0.0654 0.6181 -0.0487 -0.0982 0.0000 -0.3944
|
||
6 F :pz 0.0005 -0.0185 0.0365 -0.1394 -1.0701 -0.0000 -0.0285
|
||
7 F :pz 0.0005 0.0108 0.0010 0.2192 0.9778 -0.0000 0.3443
|
||
8 F :dxx 0.0009 0.0002 0.0006 -0.0506 0.0086 0.0051 -0.0025
|
||
9 F :dyy 0.0009 0.0002 0.0006 -0.0506 0.0086 -0.0051 -0.0025
|
||
10 F :dzz 0.0008 0.0015 -0.0037 -0.0526 0.0148 0.0000 -0.0179
|
||
11 F :dxx 0.0016 0.0005 -0.0003 -0.3589 0.0611 -0.3498 0.1335
|
||
12 F :dyy 0.0016 0.0005 -0.0003 -0.3589 0.0611 0.3498 0.1335
|
||
13 F :dzz 0.0015 0.0092 -0.0234 -0.3778 0.1517 -0.0000 -0.3814
|
||
14 F :fxxz 0.0001 0.0017 -0.0033 0.0128 0.0697 0.0052 0.0057
|
||
15 F :fyyz 0.0001 0.0017 -0.0033 0.0128 0.0697 -0.0052 0.0057
|
||
16 F :fzzz 0.0001 0.0000 0.0002 0.0109 0.0696 -0.0000 0.0028
|
||
|
||
Orbital 8 9 10 11 12 13
|
||
1 F :s -0.6382 0.0954 0.1592 -0.0000 0.0000 0.0547
|
||
2 F :s -2.9310 0.3612 0.5654 -0.0000 0.0000 0.2108
|
||
3 F :s 0.9675 -0.0851 -0.2186 0.0000 -0.0000 -0.0991
|
||
4 F :s -0.7321 0.0358 0.0315 -0.0000 -0.0000 0.0302
|
||
5 F :pz 0.0825 2.4342 -0.2706 -0.0000 0.0000 -0.1451
|
||
6 F :pz -0.1568 -3.9633 0.8180 -0.0000 0.0000 2.4423
|
||
7 F :pz 0.0657 -0.0966 -0.0996 0.0000 -0.0000 -0.3644
|
||
8 F :dxx 0.1368 -0.0164 -0.0511 -0.0148 0.4077 0.1704
|
||
9 F :dyy 0.1368 -0.0164 -0.0511 0.0148 -0.4077 0.1704
|
||
10 F :dzz 0.1368 -0.0135 -0.0253 0.0000 0.0000 -0.3965
|
||
11 F :dxx 0.8428 0.0135 -0.1051 -0.0040 -0.1962 -0.1731
|
||
12 F :dyy 0.8428 0.0135 -0.1051 0.0040 0.1962 -0.1731
|
||
13 F :dzz 0.6536 -0.1783 -0.1206 0.0000 -0.0000 0.1621
|
||
14 F :fxxz 0.0056 0.2811 0.1896 -0.3519 -0.0162 -0.3690
|
||
15 F :fyyz 0.0056 0.2811 0.1896 0.3519 0.0162 -0.3690
|
||
16 F :fzzz 0.0061 0.2722 -0.2607 0.0000 -0.0000 -0.3716
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :px 0.6849 -0.2553 0.1815 -2.4323 0.1923 -0.0000 0.0555
|
||
2 F :px 0.0005 -0.8586 -0.2768 4.0303 -0.1328 -0.0000 0.1104
|
||
3 F :px -0.0133 0.8979 0.0570 0.2257 -0.0409 0.0000 -0.0546
|
||
4 F :dxz -0.0021 -0.0024 -0.0097 0.0086 0.0671 -0.0000 0.8042
|
||
5 F :dxz -0.0121 0.0111 0.6511 0.0608 0.0323 0.0000 -0.3583
|
||
6 F :fxxx -0.0007 0.0616 0.0230 -0.2960 -0.1197 -0.1443 -0.0134
|
||
7 F :fxyy -0.0007 0.0616 0.0230 -0.2960 -0.1197 0.4329 -0.0134
|
||
8 F :fxzz 0.0027 0.0582 0.0078 -0.2741 0.4246 0.0000 -0.0820
|
||
|
||
Orbital 8
|
||
1 F :px 0.0507
|
||
2 F :px 3.2121
|
||
3 F :px -0.4211
|
||
4 F :dxz -0.0641
|
||
5 F :dxz 0.0462
|
||
6 F :fxxx -0.5299
|
||
7 F :fxyy -0.5299
|
||
8 F :fxzz -0.5810
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :py 0.6849 -0.2553 0.1815 -2.4323 0.1923 -0.0000 0.0555
|
||
2 F :py 0.0005 -0.8586 -0.2768 4.0303 -0.1328 -0.0000 0.1104
|
||
3 F :py -0.0133 0.8979 0.0570 0.2257 -0.0409 0.0000 -0.0546
|
||
4 F :dyz -0.0021 -0.0024 -0.0097 0.0086 0.0671 -0.0000 0.8042
|
||
5 F :dyz -0.0121 0.0111 0.6511 0.0608 0.0323 0.0000 -0.3583
|
||
6 F :fxxy -0.0007 0.0616 0.0230 -0.2960 -0.1197 0.4329 -0.0134
|
||
7 F :fyyy -0.0007 0.0616 0.0230 -0.2960 -0.1197 -0.1443 -0.0134
|
||
8 F :fyzz 0.0027 0.0582 0.0078 -0.2741 0.4246 0.0000 -0.0820
|
||
|
||
Orbital 8
|
||
1 F :py 0.0507
|
||
2 F :py 3.2121
|
||
3 F :py -0.4211
|
||
4 F :dyz -0.0641
|
||
5 F :dyz 0.0462
|
||
6 F :fxxy -0.5299
|
||
7 F :fyyy -0.5299
|
||
8 F :fyzz -0.5810
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 F :dxy -0.0101 0.0297 0.8155
|
||
2 F :dxy 0.6997 0.0080 -0.3924
|
||
3 F :fxyz -0.0104 0.7037 -0.0324
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :s 0.7037 -0.0009 0.0021 0.0472 -0.0843 -0.0000 -0.1386
|
||
2 F :s -0.0121 0.7202 -0.1925 -0.0353 -0.5030 -0.0000 -0.4954
|
||
3 F :s 0.0040 0.0044 -0.0095 -0.2884 -0.6426 0.0000 -0.2466
|
||
4 F :s 0.0004 0.0112 -0.1708 0.8077 4.4925 0.0000 2.7236
|
||
5 F :pz -0.0016 0.0812 0.7313 -0.2621 0.0436 0.0000 -0.9511
|
||
6 F :pz 0.0008 -0.0058 -0.0524 -0.6328 0.5532 -0.0000 1.4927
|
||
7 F :pz 0.0009 -0.0139 0.2700 1.0422 -1.9496 -0.0000 -1.2057
|
||
8 F :dxx 0.0009 0.0012 -0.0026 -0.0340 -0.0449 0.0011 -0.0090
|
||
9 F :dyy 0.0009 0.0012 -0.0026 -0.0340 -0.0449 -0.0011 -0.0090
|
||
10 F :dzz 0.0008 -0.0005 0.0008 -0.0268 -0.0578 0.0000 -0.0013
|
||
11 F :dxx 0.0018 0.0025 -0.0061 -0.1835 -0.4949 -0.3604 -0.4731
|
||
12 F :dyy 0.0018 0.0025 -0.0061 -0.1835 -0.4949 0.3604 -0.4731
|
||
13 F :dzz 0.0016 -0.0013 0.0022 -0.2340 -0.4857 0.0000 0.3220
|
||
14 F :fxxz 0.0000 -0.0000 0.0045 0.0418 -0.0359 -0.0024 -0.1117
|
||
15 F :fyyz 0.0000 -0.0000 0.0045 0.0418 -0.0359 0.0024 -0.1117
|
||
16 F :fzzz 0.0000 0.0006 0.0050 0.0435 -0.0360 0.0000 -0.0997
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 F :s -0.5994 -0.1561 0.0000 0.0599 -0.0000
|
||
2 F :s -2.7649 -0.7948 -0.0000 0.0836 -0.0000
|
||
3 F :s 1.0857 0.2281 0.0000 -0.0190 0.0000
|
||
4 F :s -2.0327 -0.3479 -0.0000 -0.4198 0.0000
|
||
5 F :pz -0.6392 2.3873 -0.0000 0.4456 0.0000
|
||
6 F :pz 0.9375 -4.0215 0.0000 0.4794 -0.0000
|
||
7 F :pz 0.6200 -0.3253 0.0000 -0.0936 -0.0000
|
||
8 F :dxx 0.1445 0.0149 0.0256 -0.1052 0.4107
|
||
9 F :dyy 0.1445 0.0149 -0.0256 -0.1052 -0.4107
|
||
10 F :dzz 0.1315 0.0382 0.0000 0.1969 -0.0000
|
||
11 F :dxx 0.9308 0.1386 -0.0044 0.1057 -0.2135
|
||
12 F :dyy 0.9308 0.1386 0.0044 0.1057 0.2135
|
||
13 F :dzz 0.8089 0.5809 0.0000 0.0130 -0.0000
|
||
14 F :fxxz -0.0701 0.2081 -0.3541 0.0645 0.0257
|
||
15 F :fyyz -0.0701 0.2081 0.3541 0.0645 -0.0257
|
||
16 F :fzzz -0.0697 0.3052 -0.0000 -0.2977 0.0000
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :px 0.7431 -0.1828 -0.0938 -2.5123 0.0000 -0.1447 -0.1033
|
||
2 F :px -0.0071 -0.9216 0.2882 4.1719 0.0000 -0.2740 3.2556
|
||
3 F :px 0.0073 1.2384 -0.2929 0.0511 -0.0000 0.1142 -0.5280
|
||
4 F :dxz -0.0002 0.0060 0.0091 0.0005 -0.0000 -0.2106 -0.3599
|
||
5 F :dxz 0.0016 0.0142 0.8050 -0.0176 0.0000 0.0290 0.2102
|
||
6 F :fxxx 0.0004 0.0636 -0.0238 -0.2908 -0.1444 -0.0401 -0.5216
|
||
7 F :fxyy 0.0004 0.0636 -0.0238 -0.2908 0.4331 -0.0401 -0.5216
|
||
8 F :fxzz 0.0013 0.0649 -0.0029 -0.3120 0.0000 0.4958 -0.4996
|
||
|
||
Orbital 8
|
||
1 F :px 0.1020
|
||
2 F :px -1.5479
|
||
3 F :px 0.0905
|
||
4 F :dxz -0.7356
|
||
5 F :dxz 0.5155
|
||
6 F :fxxx 0.2827
|
||
7 F :fxyy 0.2827
|
||
8 F :fxzz 0.0777
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :py 0.7431 -0.1828 -0.0938 -2.5123 0.0000 -0.1447 -0.1033
|
||
2 F :py -0.0071 -0.9216 0.2882 4.1719 0.0000 -0.2740 3.2556
|
||
3 F :py 0.0073 1.2384 -0.2929 0.0511 -0.0000 0.1142 -0.5280
|
||
4 F :dyz -0.0002 0.0060 0.0091 0.0005 0.0000 -0.2106 -0.3599
|
||
5 F :dyz 0.0016 0.0142 0.8050 -0.0176 -0.0000 0.0290 0.2102
|
||
6 F :fxxy 0.0004 0.0636 -0.0238 -0.2908 0.4331 -0.0401 -0.5216
|
||
7 F :fyyy 0.0004 0.0636 -0.0238 -0.2908 -0.1444 -0.0401 -0.5216
|
||
8 F :fyzz 0.0013 0.0649 -0.0029 -0.3120 -0.0000 0.4958 -0.4996
|
||
|
||
Orbital 8
|
||
1 F :py 0.1020
|
||
2 F :py -1.5479
|
||
3 F :py 0.0905
|
||
4 F :dyz -0.7356
|
||
5 F :dyz 0.5155
|
||
6 F :fxxy 0.2827
|
||
7 F :fyyy 0.2827
|
||
8 F :fyzz 0.0777
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 F :dxy -0.0022 -0.0511 -0.8214
|
||
2 F :dxy 0.7209 0.0087 0.4271
|
||
3 F :fxyz 0.0048 0.7081 -0.0513
|
||
|
||
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 11:59:57 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 -26.4347
|
||
Freezing HF-orbital 36 of symmetry 5 and with orbital energy -26.4345
|
||
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 : -199.2748070726931076
|
||
Iter. 1: Coupled cluster CC2 energy : -199.2747888836150310
|
||
Iter. 2: Coupled cluster CC2 energy : -199.2824777616957874
|
||
Iter. 3: Coupled cluster CC2 energy : -199.2840035454906626
|
||
Iter. 4: Coupled cluster CC2 energy : -199.2839489932845538
|
||
Iter. 5: Coupled cluster CC2 energy : -199.2839400242151555
|
||
Iter. 6: Coupled cluster CC2 energy : -199.2839489054773310
|
||
Iter. 7: Coupled cluster CC2 energy : -199.2839488618402584
|
||
Iter. 8: Coupled cluster CC2 energy : -199.2839487407379409
|
||
Iter. 9: Coupled cluster CC2 energy : -199.2839487417138855
|
||
|
||
CC2 energy converged to within 0.10D-07 is -199.283948741714
|
||
Final 2-norm of the CC vector function: 9.51505251D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.7409257576
|
||
|
||
Total MP2 energy: -199.2748070727
|
||
|
||
Total CC2 energy: -199.2839487417
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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. 14
|
||
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 0.9584780056 26.0815132681
|
||
2 1.0734357247 29.2096719305
|
||
3 1.0968055387 29.8455969176
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.325470736081371
|
||
@@ 1 2 -198.210513016977302
|
||
@@ 1 3 -198.187143202999721
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0815 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.7820 %
|
||
|
||
Double Excitation Contribution : 10.2180 %
|
||
|
||
||T1||/||T2|| : 2.9642
|
||
|
||
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 | | 0.918756 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 15 1 | 6125 | 0.167177 |
|
||
| 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | 0.181844 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9514
|
||
|
||
Printed all single excitations greater than 0.189507
|
||
|
||
Printed all double excitations greater than 0.063931
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.2097 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6029 %
|
||
|
||
Double Excitation Contribution : 4.3971 %
|
||
|
||
||T1||/||T2|| : 4.6629
|
||
|
||
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 | | 0.910059 |
|
||
| 2 2 | 1 1 | 27 | | -0.205826 |
|
||
| 3 3 | 1 1 | 34 | | -0.205826 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | -0.071920 |
|
||
| 5 5 1 1 | 2 1 2 2 | 16 15 | 6154 | -0.074013 |
|
||
| 1 5 5 1 | 1 1 1 2 | 43 15 | 6937 | 0.053968 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9625
|
||
|
||
Printed all single excitations greater than 0.195554
|
||
|
||
Printed all double excitations greater than 0.041938
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.8456 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9031 %
|
||
|
||
Double Excitation Contribution : 9.0969 %
|
||
|
||
||T1||/||T2|| : 3.1611
|
||
|
||
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 | | 0.339000 |
|
||
| 2 2 | 1 1 | 27 | | 0.485300 |
|
||
| 3 3 | 1 1 | 34 | | 0.485300 |
|
||
| 6 6 | 1 1 | 55 | | -0.393457 |
|
||
| 7 7 | 1 1 | 62 | | -0.393457 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | 6440 | -0.096537 |
|
||
| 7 5 3 1 | 1 1 1 2 | 36 15 | 6664 | -0.096537 |
|
||
| 2 5 6 1 | 1 1 1 2 | 56 15 | 7574 | 0.138495 |
|
||
| 3 5 7 1 | 1 1 1 2 | 63 15 | 7987 | 0.138495 |
|
||
| 3 2 7 6 | 1 1 1 1 | 63 56 | 8028 | -0.070853 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
Printed all single excitations greater than 0.190686
|
||
|
||
Printed all double excitations greater than 0.060322
|
||
|
||
--------------------------
|
||
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 0.8741718495 23.7874260625
|
||
2 0.9981260172 27.1603905452
|
||
3 1.0479131303 28.5151668071
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.409776892207304
|
||
@@ 1 2 -198.285822724469341
|
||
@@ 1 3 -198.236035611420732
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7874 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6248 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2578 % / 1.1175 %
|
||
|
||
||T1||/||T2|| : 8.4685
|
||
|
||
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 | | 0.965204 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.052816 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9666
|
||
|
||
|
||
Printed all single excitations greater than 0.198620
|
||
|
||
|
||
Printed all double excitations greater than 0.023454
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.1604 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0240 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4377 % / 0.5383 %
|
||
|
||
||T1||/||T2|| : 10.0726
|
||
|
||
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 | | 0.330192 |
|
||
| 2 2 | 1 1 | 27 | | 0.551169 |
|
||
| 3 3 | 1 1 | 34 | | 0.551163 |
|
||
| 6 6 | 1 1 | 55 | | 0.345830 |
|
||
| 7 7 | 1 1 | 62 | | 0.345832 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 6 1 | 1 1 1 2 | 38 8 | (+) 3057 | -0.030480 |
|
||
| 5 3 7 1 | 1 1 1 2 | 41 8 | (+) 4659 | -0.030478 |
|
||
| 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | -0.034373 |
|
||
| 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.034371 |
|
||
| 3 2 7 6 | 1 1 1 1 | 63 56 | (+) 8028 | -0.020113 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9800
|
||
|
||
|
||
Printed all single excitations greater than 0.199022
|
||
|
||
|
||
Printed all double excitations greater than 0.019759
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.5152 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4317 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5735 % / 0.9949 %
|
||
|
||
||T1||/||T2|| : 7.9222
|
||
|
||
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 | | -0.651196 |
|
||
| 3 3 | 1 1 | 34 | | 0.651176 |
|
||
| 6 6 | 1 1 | 55 | | -0.258446 |
|
||
| 7 7 | 1 1 | 62 | | 0.258450 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 6 1 | 1 1 1 2 | 38 8 | (+) 3057 | 0.044720 |
|
||
| 5 3 7 1 | 1 1 1 2 | 41 8 | (+) 4659 | -0.044720 |
|
||
| 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | 0.049848 |
|
||
| 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.049844 |
|
||
| 3 2 7 6 | 1 1 1 1 | 63 56 | (-) 8028 | 0.030363 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9958
|
||
|
||
|
||
Printed all single excitations greater than 0.198425
|
||
|
||
|
||
Printed all double excitations greater than 0.025047
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 39
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1468923363 3.9971438002
|
||
2 0.9353694921 25.4526986279
|
||
3 0.9655780453 26.2747151752
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -199.137056405426733
|
||
@@ 2 2 -198.348579249611049
|
||
@@ 2 3 -198.318370696418327
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9971 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0343 %
|
||
|
||
Double Excitation Contribution : 4.9657 %
|
||
|
||
||T1||/||T2|| : 4.3747
|
||
|
||
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 | | 0.968196 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.159669 |
|
||
| 6 5 1 1 | 3 6 1 2 | 3 20 | 6699 | -0.045850 |
|
||
| 1 5 6 1 | 12 5 1 2 | 50 19 | 6692 | -0.048590 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
Printed all single excitations greater than 0.194971
|
||
|
||
Printed all double excitations greater than 0.044568
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4527 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.7110 %
|
||
|
||
Double Excitation Contribution : 7.2890 %
|
||
|
||
||T1||/||T2|| : 3.5664
|
||
|
||
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 | | 0.955319 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 7 2 2 | 11 21 | 6761 | -0.055188 |
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.153459 |
|
||
| 6 1 1 5 | 6 9 1 1 | 6 51 | 8376 | -0.057182 |
|
||
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | -0.098311 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9758
|
||
|
||
Printed all single excitations greater than 0.192573
|
||
|
||
Printed all double excitations greater than 0.053996
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2747 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2567 %
|
||
|
||
Double Excitation Contribution : 6.7433 %
|
||
|
||
||T1||/||T2|| : 3.7188
|
||
|
||
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 | | 0.957933 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | -0.054421 |
|
||
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.061455 |
|
||
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.178100 |
|
||
| 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | -0.052185 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
Printed all single excitations greater than 0.193139
|
||
|
||
Printed all double excitations greater than 0.051936
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 39
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1026121891 2.7922197035
|
||
2 0.9100507864 24.7637415983
|
||
3 0.9448860441 25.7116571811
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -199.181336552568780
|
||
@@ 2 2 -198.373897955350714
|
||
@@ 2 3 -198.339062697596944
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.7922 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6640 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2965 % / 1.0396 %
|
||
|
||
||T1||/||T2|| : 8.5935
|
||
|
||
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 | | 0.984716 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.066942 |
|
||
| 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.028981 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9874
|
||
|
||
|
||
Printed all single excitations greater than 0.198659
|
||
|
||
|
||
Printed all double excitations greater than 0.023117
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.7637 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4996 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5102 % / 0.9902 %
|
||
|
||
||T1||/||T2|| : 8.1023
|
||
|
||
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 | | 0.494562 |
|
||
| 5 6 | 2 1 | 39 | | 0.851234 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | 0.047559 |
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | -0.048311 |
|
||
| 6 1 1 5 | 6 9 1 1 | 6 51 | (-) 8376 | 0.026459 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9872
|
||
|
||
|
||
Printed all single excitations greater than 0.198494
|
||
|
||
|
||
Printed all double excitations greater than 0.024498
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.7117 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9123 %
|
||
|
||
Double Excitation Contribution (+/-): 1.6511 % / 2.4367 %
|
||
|
||
||T1||/||T2|| : 4.8439
|
||
|
||
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 | | 0.850423 |
|
||
| 5 6 | 2 1 | 39 | | -0.463535 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 9 7 1 1 | 46 47 | (+) 2530 | -0.090605 |
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | -0.063309 |
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | 0.066109 |
|
||
| 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | -0.102691 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
|
||
Printed all single excitations greater than 0.195870
|
||
|
||
|
||
Printed all double excitations greater than 0.040436
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 42
|
||
Start vector guessed from diagonal
|
||
... selected element no. 18
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1468923363 3.9971438002
|
||
2 0.9353694921 25.4526986279
|
||
3 0.9655780453 26.2747151752
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -199.137056405426733
|
||
@@ 3 2 -198.348579249611049
|
||
@@ 3 3 -198.318370696418327
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9971 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0343 %
|
||
|
||
Double Excitation Contribution : 4.9657 %
|
||
|
||
||T1||/||T2|| : 4.3747
|
||
|
||
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 | | 0.968196 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 6 1 | 3 9 1 2 | 41 23 | 6899 | -0.045850 |
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.159669 |
|
||
| 1 5 7 1 | 7 9 1 2 | 48 23 | 6906 | -0.048590 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
Printed all single excitations greater than 0.194971
|
||
|
||
Printed all double excitations greater than 0.044568
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4527 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.7110 %
|
||
|
||
Double Excitation Contribution : 7.2890 %
|
||
|
||
||T1||/||T2|| : 3.5664
|
||
|
||
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 | | 0.955319 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 2 11 2 2 | 9 25 | 6975 | -0.055188 |
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.153459 |
|
||
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | -0.098311 |
|
||
| 1 1 7 5 | 10 12 1 1 | 51 54 | 8583 | -0.057182 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9758
|
||
|
||
Printed all single excitations greater than 0.192573
|
||
|
||
Printed all double excitations greater than 0.053996
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2747 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2567 %
|
||
|
||
Double Excitation Contribution : 6.7433 %
|
||
|
||
||T1||/||T2|| : 3.7188
|
||
|
||
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 | | 0.957933 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | -0.054421 |
|
||
| 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | -0.052185 |
|
||
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.061455 |
|
||
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.178100 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
Printed all single excitations greater than 0.193139
|
||
|
||
Printed all double excitations greater than 0.051936
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 42
|
||
Start vector guessed from diagonal
|
||
... selected element no. 18
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1026121891 2.7922197035
|
||
2 0.9100507864 24.7637415983
|
||
3 0.9448860441 25.7116571811
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -199.181336552568752
|
||
@@ 3 2 -198.373897955350714
|
||
@@ 3 3 -198.339062697596944
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.7922 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6640 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2965 % / 1.0396 %
|
||
|
||
||T1||/||T2|| : 8.5935
|
||
|
||
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 | | 0.984716 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.066942 |
|
||
| 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.028981 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9874
|
||
|
||
|
||
Printed all single excitations greater than 0.198659
|
||
|
||
|
||
Printed all double excitations greater than 0.023117
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.7637 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4996 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5102 % / 0.9902 %
|
||
|
||
||T1||/||T2|| : 8.1023
|
||
|
||
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 | | 0.494562 |
|
||
| 5 7 | 2 1 | 42 | | 0.851234 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | 0.047559 |
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | -0.048311 |
|
||
| 1 1 7 5 | 10 12 1 1 | 51 54 | (-) 8583 | 0.026459 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9872
|
||
|
||
|
||
Printed all single excitations greater than 0.198494
|
||
|
||
|
||
Printed all double excitations greater than 0.024498
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.7117 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9123 %
|
||
|
||
Double Excitation Contribution (+/-): 1.6511 % / 2.4367 %
|
||
|
||
||T1||/||T2|| : 4.8439
|
||
|
||
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 | | 0.850423 |
|
||
| 5 7 | 2 1 | 42 | | -0.463535 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 4 11 1 1 | 34 51 | (+) 2734 | -0.090605 |
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | -0.063309 |
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | 0.066109 |
|
||
| 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | -0.102691 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
|
||
Printed all single excitations greater than 0.195870
|
||
|
||
|
||
Printed all double excitations greater than 0.040436
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0768136268 29.3015893219
|
||
2 1.0786981033 29.3528685367
|
||
3 1.1207569449 30.4973478326
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.207135114893902
|
||
@@ 4 2 -198.205250638368199
|
||
@@ 4 3 -198.163191796853027
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.3016 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9700 %
|
||
|
||
Double Excitation Contribution : 6.0300 %
|
||
|
||
||T1||/||T2|| : 3.9476
|
||
|
||
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 | | -0.681157 |
|
||
| 3 2 | 1 1 | 7 | | 0.681157 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 5 | 5 2 1 1 | 11 44 | 9950 | 0.125255 |
|
||
| 7 2 2 6 | 7 2 1 1 | 13 57 | 10433 | -0.125255 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
Printed all single excitations greater than 0.193876
|
||
|
||
Printed all double excitations greater than 0.049112
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.3529 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0797 %
|
||
|
||
Double Excitation Contribution : 6.9203 %
|
||
|
||
||T1||/||T2|| : 3.6674
|
||
|
||
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 | | 0.681721 |
|
||
| 3 2 | 1 1 | 7 | | 0.681721 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 5 | 5 2 1 1 | 11 44 | 9950 | 0.131736 |
|
||
| 7 2 2 6 | 7 2 1 1 | 13 57 | 10433 | 0.131736 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
Printed all single excitations greater than 0.192956
|
||
|
||
Printed all double excitations greater than 0.052613
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.4973 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5246 %
|
||
|
||
Double Excitation Contribution : 6.4754 %
|
||
|
||
||T1||/||T2|| : 3.8004
|
||
|
||
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 | | 0.682750 |
|
||
| 7 6 | 1 1 | 24 | | -0.682750 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | -0.113243 |
|
||
| 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | 0.113243 |
|
||
| 7 1 2 5 | 5 2 1 1 | 11 44 | 9950 | 0.070047 |
|
||
| 7 2 2 6 | 7 2 1 1 | 13 57 | 10433 | -0.070047 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
Printed all single excitations greater than 0.193416
|
||
|
||
Printed all double excitations greater than 0.050894
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0479130311 28.5151641071
|
||
2 1.0768132904 29.3015801668
|
||
3 1.1095168168 30.1914883882
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.236035710642085
|
||
@@ 4 2 -198.207135451340235
|
||
@@ 4 3 -198.174431924954803
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.5152 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4317 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5734 % / 0.9948 %
|
||
|
||
||T1||/||T2|| : 7.9224
|
||
|
||
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 | | 0.651181 |
|
||
| 3 2 | 1 1 | 7 | | 0.651181 |
|
||
| 6 7 | 1 1 | 31 | | 0.258461 |
|
||
| 7 6 | 1 1 | 24 | | 0.258461 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | -0.044718 |
|
||
| 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | -0.044718 |
|
||
| 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | -0.049844 |
|
||
| 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | -0.049844 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9953
|
||
|
||
|
||
Printed all single excitations greater than 0.198426
|
||
|
||
|
||
Printed all double excitations greater than 0.025046
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.3016 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4057 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9933 % / 1.6010 %
|
||
|
||
||T1||/||T2|| : 6.1274
|
||
|
||
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 | | 0.693978 |
|
||
| 3 2 | 1 1 | 7 | | -0.693978 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | 0.058084 |
|
||
| 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | -0.058084 |
|
||
| 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | 0.064027 |
|
||
| 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | -0.064027 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
|
||
Printed all single excitations greater than 0.197389
|
||
|
||
|
||
Printed all double excitations greater than 0.032214
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.1915 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2930 %
|
||
|
||
Double Excitation Contribution (+/-): 1.5396 % / 2.1674 %
|
||
|
||
||T1||/||T2|| : 5.0967
|
||
|
||
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 | | 0.222060 |
|
||
| 3 2 | 1 1 | 7 | | 0.222060 |
|
||
| 6 7 | 1 1 | 31 | | -0.656669 |
|
||
| 7 6 | 1 1 | 24 | | -0.656669 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | -0.049868 |
|
||
| 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | -0.049868 |
|
||
| 4 5 5 1 | 2 12 1 1 | 22 12 | (+) 8777 | -0.057037 |
|
||
| 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | 0.061461 |
|
||
| 3 5 6 1 | 1 11 1 2 | 24 25 | (+) 9260 | -0.057037 |
|
||
| 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | 0.061461 |
|
||
| 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | -0.052975 |
|
||
| 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | -0.052975 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9928
|
||
|
||
|
||
Printed all single excitations greater than 0.196258
|
||
|
||
|
||
Printed all double excitations greater than 0.038507
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 63
|
||
Start vector guessed from diagonal
|
||
... selected element no. 56
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5365175603 14.5993854679
|
||
2 0.9767911491 26.5798392519
|
||
3 1.0359443288 28.1894791498
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.747431181442010
|
||
@@ 5 2 -198.307157592581291
|
||
@@ 5 3 -198.248004412962302
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5994 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8385 %
|
||
|
||
Double Excitation Contribution : 3.1615 %
|
||
|
||
||T1||/||T2|| : 5.5345
|
||
|
||
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 | | 0.931916 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.083852 |
|
||
| 7 1 3 1 | 6 1 1 1 | 41 1 | 41 | 0.046140 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9368
|
||
|
||
Printed all single excitations greater than 0.196813
|
||
|
||
Printed all double excitations greater than 0.035561
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.5798 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3917 %
|
||
|
||
Double Excitation Contribution : 5.6083 %
|
||
|
||
||T1||/||T2|| : 4.1025
|
||
|
||
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 | | -0.686061 |
|
||
| 3 7 | 1 1 | 63 | | 0.686061 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | -0.109383 |
|
||
| 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | 0.109383 |
|
||
| 7 1 3 1 | 6 2 1 2 | 41 15 | 1007 | 0.048203 |
|
||
| 1 1 5 1 | 6 2 1 2 | 48 15 | 1014 | -0.048203 |
|
||
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | 0.067914 |
|
||
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.067914 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
Printed all single excitations greater than 0.194311
|
||
|
||
Printed all double excitations greater than 0.047364
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.1895 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.3057 %
|
||
|
||
Double Excitation Contribution : 7.6943 %
|
||
|
||
||T1||/||T2|| : 3.4636
|
||
|
||
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 | | 0.565545 |
|
||
| 3 7 | 1 1 | 63 | | 0.565545 |
|
||
| 5 1 | 1 1 | 1 | | -0.285548 |
|
||
| 5 1 | 2 2 | 16 | | -0.381531 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | 0.117905 |
|
||
| 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | 0.117905 |
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | -0.084457 |
|
||
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.060933 |
|
||
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.060933 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9535
|
||
|
||
Printed all single excitations greater than 0.192152
|
||
|
||
Printed all double excitations greater than 0.055477
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 63
|
||
Start vector guessed from diagonal
|
||
... selected element no. 56
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2156999865 5.8694952064
|
||
2 0.9169201223 24.9506657380
|
||
3 0.9535206305 25.9466162298
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -199.068248755227359
|
||
@@ 5 2 -198.367028619403868
|
||
@@ 5 3 -198.330428111170789
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8695 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5313 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1199 % / 0.3488 %
|
||
|
||
||T1||/||T2|| : 14.5720
|
||
|
||
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 | | 0.986190 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | 0.016412 |
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.014674 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
|
||
Printed all single excitations greater than 0.199531
|
||
|
||
|
||
Printed all double excitations greater than 0.013693
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.9507 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4375 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6724 % / 0.8901 %
|
||
|
||
||T1||/||T2|| : 7.9374
|
||
|
||
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 | | 0.672961 |
|
||
| 3 7 | 1 1 | 63 | | 0.672961 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 979 | 0.048717 |
|
||
| 5 1 1 1 | 6 2 2 2 | 20 15 | (-) 986 | 0.048717 |
|
||
| 6 1 1 2 | 1 1 2 1 | 8 15 | (+) 5456 | -0.042069 |
|
||
| 7 1 1 3 | 1 1 2 1 | 8 18 | (+) 8534 | -0.042069 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9561
|
||
|
||
|
||
Printed all single excitations greater than 0.198431
|
||
|
||
|
||
Printed all double excitations greater than 0.025000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9466 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0111 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7747 % / 1.2142 %
|
||
|
||
||T1||/||T2|| : 7.0199
|
||
|
||
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 | | 0.695007 |
|
||
| 3 7 | 1 1 | 63 | | -0.695007 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 979 | 0.052388 |
|
||
| 5 1 1 1 | 6 2 2 2 | 20 15 | (-) 986 | -0.052388 |
|
||
| 6 1 1 2 | 1 1 2 1 | 8 15 | (+) 5456 | -0.048321 |
|
||
| 7 1 1 3 | 1 1 2 1 | 8 18 | (+) 8534 | 0.048321 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9880
|
||
|
||
|
||
Printed all single excitations greater than 0.198001
|
||
|
||
|
||
Printed all double excitations greater than 0.028206
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 39
|
||
Start vector guessed from diagonal
|
||
... selected element no.848
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2531681313 6.8890552904
|
||
2 0.8573502668 23.3296875126
|
||
3 1.0369091251 28.2157325946
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -199.030780610418390
|
||
@@ 6 2 -198.426598474906399
|
||
@@ 6 3 -198.247039616587017
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8891 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5708 %
|
||
|
||
Double Excitation Contribution : 6.4292 %
|
||
|
||
||T1||/||T2|| : 3.8150
|
||
|
||
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 | | 0.961184 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.192270 |
|
||
| 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.051467 |
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.060162 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
Printed all single excitations greater than 0.193464
|
||
|
||
Printed all double excitations greater than 0.050712
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.3297 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9551 %
|
||
|
||
Double Excitation Contribution : 6.0449 %
|
||
|
||
||T1||/||T2|| : 3.9425
|
||
|
||
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 | | 0.964793 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.154487 |
|
||
| 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | -0.066287 |
|
||
| 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.063499 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
Printed all single excitations greater than 0.193861
|
||
|
||
Printed all double excitations greater than 0.049173
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.2157 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4972 %
|
||
|
||
Double Excitation Contribution : 7.5028 %
|
||
|
||
||T1||/||T2|| : 3.5112
|
||
|
||
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 | | 0.950110 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | -0.079950 |
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.057064 |
|
||
| 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | 0.168587 |
|
||
| 7 5 3 6 | 7 7 1 1 | 42 44 | 3009 | -0.058916 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9717
|
||
|
||
Printed all single excitations greater than 0.192351
|
||
|
||
Printed all double excitations greater than 0.054783
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 39
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2197336819 5.9792576427
|
||
2 0.8367529465 22.7692059152
|
||
3 1.0229948319 27.8371054168
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -199.064215059790399
|
||
@@ 6 2 -198.447195795243090
|
||
@@ 6 3 -198.260953909769938
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9793 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4531 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2882 % / 1.2587 %
|
||
|
||
||T1||/||T2|| : 7.9778
|
||
|
||
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 | | 0.984126 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.078485 |
|
||
| 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.025471 |
|
||
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.029982 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9880
|
||
|
||
|
||
Printed all single excitations greater than 0.198447
|
||
|
||
|
||
Printed all double excitations greater than 0.024875
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.7692 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8240 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8461 % / 1.3299 %
|
||
|
||
||T1||/||T2|| : 6.7049
|
||
|
||
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 | | 0.978290 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.073882 |
|
||
| 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.068789 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
|
||
Printed all single excitations greater than 0.197812
|
||
|
||
|
||
Printed all double excitations greater than 0.029503
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.8371 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9933 %
|
||
|
||
Double Excitation Contribution (+/-): 1.1248 % / 1.8819 %
|
||
|
||
||T1||/||T2|| : 5.6798
|
||
|
||
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 | | 0.225769 |
|
||
| 5 2 | 2 1 | 16 | | 0.951765 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | -0.046173 |
|
||
| 7 2 3 1 | 1 5 1 2 | 36 12 | (+) 795 | 0.081039 |
|
||
| 7 2 3 1 | 1 5 1 2 | 36 12 | (-) 795 | 0.082505 |
|
||
| 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | 0.036753 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9868
|
||
|
||
|
||
Printed all single excitations greater than 0.196970
|
||
|
||
|
||
Printed all double excitations greater than 0.034679
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 42
|
||
Start vector guessed from diagonal
|
||
... selected element no.851
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2531681313 6.8890552904
|
||
2 0.8573502668 23.3296875126
|
||
3 1.0369091251 28.2157325946
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -199.030780610418361
|
||
@@ 7 2 -198.426598474906370
|
||
@@ 7 3 -198.247039616587017
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8891 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5708 %
|
||
|
||
Double Excitation Contribution : 6.4292 %
|
||
|
||
||T1||/||T2|| : 3.8150
|
||
|
||
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 | | 0.961184 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.192270 |
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.060162 |
|
||
| 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.051467 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
Printed all single excitations greater than 0.193464
|
||
|
||
Printed all double excitations greater than 0.050712
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.3297 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9551 %
|
||
|
||
Double Excitation Contribution : 6.0449 %
|
||
|
||
||T1||/||T2|| : 3.9425
|
||
|
||
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 | | 0.964793 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.154487 |
|
||
| 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | -0.066287 |
|
||
| 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.063499 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
Printed all single excitations greater than 0.193861
|
||
|
||
Printed all double excitations greater than 0.049173
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.2157 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4972 %
|
||
|
||
Double Excitation Contribution : 7.5028 %
|
||
|
||
||T1||/||T2|| : 3.5112
|
||
|
||
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 | | 0.950110 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | -0.079950 |
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.057064 |
|
||
| 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | 0.168587 |
|
||
| 5 5 1 7 | 9 10 1 1 | 9 50 | 3390 | -0.058916 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9717
|
||
|
||
Printed all single excitations greater than 0.192351
|
||
|
||
Printed all double excitations greater than 0.054783
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 42
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2197336819 5.9792576427
|
||
2 0.8367529465 22.7692059152
|
||
3 1.0229948319 27.8371054168
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -199.064215059790371
|
||
@@ 7 2 -198.447195795243090
|
||
@@ 7 3 -198.260953909769938
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9793 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4531 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2882 % / 1.2587 %
|
||
|
||
||T1||/||T2|| : 7.9778
|
||
|
||
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 | | 0.984126 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.078485 |
|
||
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.029982 |
|
||
| 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.025471 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9880
|
||
|
||
|
||
Printed all single excitations greater than 0.198447
|
||
|
||
|
||
Printed all double excitations greater than 0.024875
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.7692 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8240 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8461 % / 1.3299 %
|
||
|
||
||T1||/||T2|| : 6.7049
|
||
|
||
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 | | 0.978290 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.073882 |
|
||
| 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.068789 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
|
||
Printed all single excitations greater than 0.197812
|
||
|
||
|
||
Printed all double excitations greater than 0.029503
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.8371 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9933 %
|
||
|
||
Double Excitation Contribution (+/-): 1.1248 % / 1.8819 %
|
||
|
||
||T1||/||T2|| : 5.6798
|
||
|
||
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 | | 0.225769 |
|
||
| 5 3 | 2 1 | 19 | | 0.951765 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | -0.046173 |
|
||
| 7 3 3 1 | 4 5 1 2 | 39 12 | (+) 798 | 0.081039 |
|
||
| 7 3 3 1 | 4 5 1 2 | 39 12 | (-) 798 | 0.082505 |
|
||
| 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | 0.036753 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9868
|
||
|
||
|
||
Printed all single excitations greater than 0.196970
|
||
|
||
|
||
Printed all double excitations greater than 0.034679
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 24
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9756195664 26.5479588645
|
||
2 0.9767918975 26.5798596148
|
||
3 1.2213285634 33.2340407864
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.308329175299775
|
||
@@ 8 2 -198.307156844260192
|
||
@@ 8 3 -198.062620178273022
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.5480 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6047 %
|
||
|
||
Double Excitation Contribution : 5.3953 %
|
||
|
||
||T1||/||T2|| : 4.1874
|
||
|
||
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 | | -0.686395 |
|
||
| 3 6 | 1 1 | 24 | | 0.686582 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.108746 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | -0.108715 |
|
||
| 2 3 6 2 | 4 2 1 1 | 59 8 | 542 | -0.047140 |
|
||
| 3 3 7 2 | 4 2 1 1 | 66 8 | 549 | 0.047125 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9852
|
||
|
||
Printed all single excitations greater than 0.194530
|
||
|
||
Printed all double excitations greater than 0.046456
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.5799 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3917 %
|
||
|
||
Double Excitation Contribution : 5.6083 %
|
||
|
||
||T1||/||T2|| : 4.1025
|
||
|
||
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 | | 0.686080 |
|
||
| 3 6 | 1 1 | 24 | | 0.686043 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.109378 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.109383 |
|
||
| 2 3 6 2 | 4 2 1 1 | 59 8 | 542 | -0.048200 |
|
||
| 3 3 7 2 | 4 2 1 1 | 66 8 | 549 | -0.048202 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
Printed all single excitations greater than 0.194311
|
||
|
||
Printed all double excitations greater than 0.047364
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.2340 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.7638 %
|
||
|
||
Double Excitation Contribution : 7.2362 %
|
||
|
||
||T1||/||T2|| : 3.5804
|
||
|
||
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 | | -0.679938 |
|
||
| 7 2 | 1 1 | 7 | | -0.680541 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.059404 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.059352 |
|
||
| 2 3 6 2 | 4 2 1 1 | 59 8 | 542 | -0.130972 |
|
||
| 3 3 7 2 | 4 2 1 1 | 66 8 | 549 | -0.130851 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
Printed all single excitations greater than 0.192628
|
||
|
||
Printed all double excitations greater than 0.053800
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 24
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9535205012 25.9466127096
|
||
2 0.9760958093 26.5609180921
|
||
3 1.2055077236 32.8035338350
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.330428240537486
|
||
@@ 8 2 -198.307852932433292
|
||
@@ 8 3 -198.078441018110993
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9466 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0111 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7747 % / 1.2142 %
|
||
|
||
||T1||/||T2|| : 7.0199
|
||
|
||
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 | | 0.695005 |
|
||
| 3 6 | 1 1 | 24 | | 0.695009 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.052386 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.052386 |
|
||
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.048319 |
|
||
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.048319 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9880
|
||
|
||
|
||
Printed all single excitations greater than 0.198001
|
||
|
||
|
||
Printed all double excitations greater than 0.028206
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.5609 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7079 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8901 % / 1.4020 %
|
||
|
||
||T1||/||T2|| : 6.5291
|
||
|
||
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 | | 0.697687 |
|
||
| 3 6 | 1 1 | 24 | | -0.697674 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | -0.055288 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.055290 |
|
||
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | 0.051074 |
|
||
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.051075 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
|
||
Printed all single excitations greater than 0.197695
|
||
|
||
|
||
Printed all double excitations greater than 0.030279
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.8035 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7150 %
|
||
|
||
Double Excitation Contribution (+/-): 1.3273 % / 1.9576 %
|
||
|
||
||T1||/||T2|| : 5.4260
|
||
|
||
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 | | -0.693974 |
|
||
| 7 2 | 1 1 | 7 | | -0.693794 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 2 | 4 2 1 1 | 59 8 | (+) 542 | -0.062015 |
|
||
| 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | -0.068100 |
|
||
| 3 3 7 2 | 4 2 1 1 | 66 8 | (+) 549 | -0.062037 |
|
||
| 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | -0.068124 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9899
|
||
|
||
|
||
Printed all single excitations greater than 0.196688
|
||
|
||
|
||
Printed all double excitations greater than 0.036249
|
||
|
||
|
||
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 : -199.2839487417138855
|
||
Iter. 1: Coupled cluster CCSD energy : -199.2644470514601949
|
||
Iter. 2: Coupled cluster CCSD energy : -199.2739851960939177
|
||
Iter. 3: Coupled cluster CCSD energy : -199.2778383545346799
|
||
Iter. 4: Coupled cluster CCSD energy : -199.2781977244235065
|
||
Iter. 5: Coupled cluster CCSD energy : -199.2782759698300765
|
||
Iter. 6: Coupled cluster CCSD energy : -199.2782587247111223
|
||
Iter. 7: Coupled cluster CCSD energy : -199.2782526830285406
|
||
Iter. 8: Coupled cluster CCSD energy : -199.2782476147849025
|
||
Iter. 9: Coupled cluster CCSD energy : -199.2782467600124789
|
||
Iter. 10: Coupled cluster CCSD energy : -199.2782464220898646
|
||
Iter. 11: Coupled cluster CCSD energy : -199.2782463046002874
|
||
Iter. 12: Coupled cluster CCSD energy : -199.2782463029564042
|
||
|
||
CCSD energy converged to within 0.10D-07 is -199.278246302956
|
||
Final 2-norm of the CC vector function: 7.33610121D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.7409257576
|
||
|
||
Total RSTAR energy: -199.2839487417
|
||
|
||
Total CCSD energy: -199.2782463030
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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 0.4403190440 11.9816906806
|
||
2 0.8248434236 22.4451313121
|
||
3 0.9909962050 26.9663784847
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.837927258978624
|
||
@@ 1 2 -198.453402879376938
|
||
@@ 1 3 -198.287250097961930
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9817 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3163 %
|
||
|
||
Double Excitation Contribution : 99.6837 %
|
||
|
||
||T1||/||T2|| : 0.0563
|
||
|
||
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 | | -0.014642 |
|
||
| 3 3 | 1 1 | 34 | | -0.014642 |
|
||
| 5 5 | 1 1 | 41 | | -0.040539 |
|
||
| 6 6 | 1 1 | 55 | | 0.021272 |
|
||
| 7 7 | 1 1 | 62 | | 0.021272 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.582554 |
|
||
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.582554 |
|
||
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.367472 |
|
||
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.367472 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
Printed all single excitations greater than 0.011248
|
||
|
||
Printed all double excitations greater than 0.199683
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4451 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 44.7145 %
|
||
|
||
Double Excitation Contribution : 55.2855 %
|
||
|
||
||T1||/||T2|| : 0.8993
|
||
|
||
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 | | 0.649102 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | 0.646126 |
|
||
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.162949 |
|
||
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.162949 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9444
|
||
|
||
Printed all single excitations greater than 0.133738
|
||
|
||
Printed all double excitations greater than 0.148708
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9664 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 27.0093 %
|
||
|
||
Double Excitation Contribution : 72.9907 %
|
||
|
||
||T1||/||T2|| : 0.6083
|
||
|
||
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 | | -0.285717 |
|
||
| 1 1 | 2 2 | 15 | | 0.131715 |
|
||
| 2 2 | 1 1 | 27 | | 0.124443 |
|
||
| 3 3 | 1 1 | 34 | | 0.124443 |
|
||
| 5 5 | 1 1 | 41 | | -0.367553 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.238803 |
|
||
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.238803 |
|
||
| 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | 0.446252 |
|
||
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.376255 |
|
||
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.376255 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9281
|
||
|
||
Printed all single excitations greater than 0.103941
|
||
|
||
Printed all double excitations greater than 0.170869
|
||
|
||
--------------------------
|
||
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 0.8620956965 23.4588172222
|
||
2 0.9921739770 26.9984272916
|
||
3 1.0472586953 28.4973587243
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.416150606494597
|
||
@@ 1 2 -198.286072325945270
|
||
@@ 1 3 -198.230987607683858
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.4588 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9738 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2004 % / 1.8258 %
|
||
|
||
||T1||/||T2|| : 6.9537
|
||
|
||
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 | | 0.962758 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.075975 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9658
|
||
|
||
|
||
Printed all single excitations greater than 0.197963
|
||
|
||
|
||
Printed all double excitations greater than 0.028469
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9984 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8526 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3305 % / 0.8169 %
|
||
|
||
||T1||/||T2|| : 9.2819
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | 0.363935 |
|
||
| 2 2 | 1 1 | 27 | | 0.521279 |
|
||
| 3 3 | 1 1 | 34 | | 0.521279 |
|
||
| 6 6 | 1 1 | 55 | | 0.374416 |
|
||
| 7 7 | 1 1 | 62 | | 0.374416 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 6 1 | 1 1 1 2 | 38 8 | (+) 3057 | -0.021838 |
|
||
| 5 2 6 1 | 1 1 1 2 | 38 8 | (-) 3057 | 0.024364 |
|
||
| 5 3 7 1 | 1 1 1 2 | 41 8 | (+) 4659 | -0.021838 |
|
||
| 5 3 7 1 | 1 1 1 2 | 41 8 | (-) 4659 | 0.024364 |
|
||
| 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | -0.034346 |
|
||
| 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.034346 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
|
||
Printed all single excitations greater than 0.198849
|
||
|
||
|
||
Printed all double excitations greater than 0.021423
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.4974 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6627 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2483 % / 1.0890 %
|
||
|
||
||T1||/||T2|| : 8.5893
|
||
|
||
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 | | -0.598578 |
|
||
| 3 3 | 1 1 | 34 | | 0.598567 |
|
||
| 6 6 | 1 1 | 55 | | -0.365450 |
|
||
| 7 7 | 1 1 | 62 | | 0.365447 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 6 1 | 1 1 1 2 | 38 8 | (+) 3057 | 0.024847 |
|
||
| 5 2 6 1 | 1 1 1 2 | 38 8 | (-) 3057 | -0.026499 |
|
||
| 5 3 7 1 | 1 1 1 2 | 41 8 | (+) 4659 | -0.024846 |
|
||
| 5 3 7 1 | 1 1 1 2 | 41 8 | (-) 4659 | 0.026499 |
|
||
| 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | 0.044120 |
|
||
| 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.044119 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9951
|
||
|
||
|
||
Printed all single excitations greater than 0.198658
|
||
|
||
|
||
Printed all double excitations greater than 0.023129
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.1411804636 3.8417158390
|
||
2 0.8482344964 23.0816347821
|
||
3 0.9499956573 25.8506968281
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -199.137065839319547
|
||
@@ 2 2 -198.430011806540364
|
||
@@ 2 3 -198.328250645675297
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8417 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.1645 %
|
||
|
||
Double Excitation Contribution : 7.8355 %
|
||
|
||
||T1||/||T2|| : 3.4296
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 38 | | 0.953079 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.231899 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
Printed all single excitations greater than 0.192005
|
||
|
||
Printed all double excitations greater than 0.055984
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0816 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 7.2967 %
|
||
|
||
Double Excitation Contribution : 92.7033 %
|
||
|
||
||T1||/||T2|| : 0.2806
|
||
|
||
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 | | -0.104122 |
|
||
| 1 2 | 4 1 | 18 | | -0.055063 |
|
||
| 5 6 | 1 1 | 38 | | 0.211088 |
|
||
| 5 6 | 2 1 | 39 | | -0.103599 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | -0.917908 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9548
|
||
|
||
Printed all single excitations greater than 0.054025
|
||
|
||
Printed all double excitations greater than 0.192565
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.8507 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8370 %
|
||
|
||
Double Excitation Contribution : 5.1630 %
|
||
|
||
||T1||/||T2|| : 4.2859
|
||
|
||
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 | | 0.382463 |
|
||
| 5 6 | 2 1 | 39 | | 0.888189 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.056532 |
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.094944 |
|
||
| 6 1 1 5 | 6 9 1 1 | 6 51 | 8376 | -0.056097 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
Printed all single excitations greater than 0.194769
|
||
|
||
Printed all double excitations greater than 0.045444
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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
|
||
2 9.08147503D-01 2.12780554D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
3 9.08147503D-01-2.12780554D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.09912097
|
||
2 0.90814750
|
||
3 0.90814750
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
2 0.00212781
|
||
3 -0.00212781
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0990419234 2.6950678302
|
||
2 0.7895314701 21.4842441776
|
||
3 0.9104969337 24.7758818849
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -199.179204379569768
|
||
@@ 2 2 -198.488714832899575
|
||
@@ 2 3 -198.367749369256956
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.6951 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2969 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1812 % / 1.5219 %
|
||
|
||
||T1||/||T2|| : 7.5970
|
||
|
||
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 | | 0.982222 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.092367 |
|
||
| 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.031518 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9871
|
||
|
||
|
||
Printed all single excitations greater than 0.198290
|
||
|
||
|
||
Printed all double excitations greater than 0.026101
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4842 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.6290 %
|
||
|
||
Double Excitation Contribution (+/-): 2.8037 % / 81.5673 %
|
||
|
||
||T1||/||T2|| : 0.4304
|
||
|
||
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 | | -0.194752 |
|
||
| 1 2 | 4 1 | 18 | | -0.102328 |
|
||
| 5 6 | 1 1 | 38 | | 0.284998 |
|
||
| 5 6 | 2 1 | 39 | | -0.117696 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | 0.866317 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9455
|
||
|
||
|
||
Printed all single excitations greater than 0.079067
|
||
|
||
|
||
Printed all double excitations greater than 0.183707
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.7759 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3934 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2832 % / 1.3233 %
|
||
|
||
||T1||/||T2|| : 7.8259
|
||
|
||
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 | | 0.592023 |
|
||
| 5 6 | 2 1 | 39 | | 0.785165 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 9 7 1 1 | 46 47 | (-) 2530 | 0.042417 |
|
||
| 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.032542 |
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | 0.025659 |
|
||
| 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | -0.032749 |
|
||
| 6 1 1 5 | 6 9 1 1 | 6 51 | (-) 8376 | 0.027442 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
|
||
Printed all single excitations greater than 0.198387
|
||
|
||
|
||
Printed all double excitations greater than 0.025350
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.1411804636 3.8417158390
|
||
2 0.8482344964 23.0816347821
|
||
3 0.9499956573 25.8506968281
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -199.137065839319547
|
||
@@ 3 2 -198.430011806540364
|
||
@@ 3 3 -198.328250645675297
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8417 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.1645 %
|
||
|
||
Double Excitation Contribution : 7.8355 %
|
||
|
||
||T1||/||T2|| : 3.4296
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 41 | | 0.953079 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.231899 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
Printed all single excitations greater than 0.192005
|
||
|
||
Printed all double excitations greater than 0.055984
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0816 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 7.2967 %
|
||
|
||
Double Excitation Contribution : 92.7033 %
|
||
|
||
||T1||/||T2|| : 0.2806
|
||
|
||
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 | | -0.104122 |
|
||
| 1 3 | 4 1 | 21 | | -0.055063 |
|
||
| 5 7 | 1 1 | 41 | | 0.211088 |
|
||
| 5 7 | 2 1 | 42 | | -0.103599 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | -0.917908 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9548
|
||
|
||
Printed all single excitations greater than 0.054025
|
||
|
||
Printed all double excitations greater than 0.192565
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.8507 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8370 %
|
||
|
||
Double Excitation Contribution : 5.1630 %
|
||
|
||
||T1||/||T2|| : 4.2859
|
||
|
||
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 | | 0.382463 |
|
||
| 5 7 | 2 1 | 42 | | 0.888189 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.056532 |
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.094944 |
|
||
| 1 1 7 5 | 10 12 1 1 | 51 54 | 8583 | -0.056097 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
Printed all single excitations greater than 0.194769
|
||
|
||
Printed all double excitations greater than 0.045444
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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
|
||
2 9.08147503D-01 2.12780554D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
3 9.08147503D-01-2.12780554D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.09912097
|
||
2 0.90814750
|
||
3 0.90814750
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
2 0.00212781
|
||
3 -0.00212781
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0990419234 2.6950678302
|
||
2 0.7895314701 21.4842441776
|
||
3 0.9104969337 24.7758818849
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -199.179204379569768
|
||
@@ 3 2 -198.488714832899575
|
||
@@ 3 3 -198.367749369256956
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.6951 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2969 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1812 % / 1.5219 %
|
||
|
||
||T1||/||T2|| : 7.5970
|
||
|
||
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 | | 0.982222 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.092367 |
|
||
| 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.031518 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9871
|
||
|
||
|
||
Printed all single excitations greater than 0.198290
|
||
|
||
|
||
Printed all double excitations greater than 0.026101
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4842 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.6290 %
|
||
|
||
Double Excitation Contribution (+/-): 2.8037 % / 81.5673 %
|
||
|
||
||T1||/||T2|| : 0.4304
|
||
|
||
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 | | -0.194752 |
|
||
| 1 3 | 4 1 | 21 | | -0.102328 |
|
||
| 5 7 | 1 1 | 41 | | 0.284998 |
|
||
| 5 7 | 2 1 | 42 | | -0.117696 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | 0.866317 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9455
|
||
|
||
|
||
Printed all single excitations greater than 0.079067
|
||
|
||
|
||
Printed all double excitations greater than 0.183707
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.7759 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3934 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2832 % / 1.3233 %
|
||
|
||
||T1||/||T2|| : 7.8259
|
||
|
||
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 | | 0.592023 |
|
||
| 5 7 | 2 1 | 42 | | 0.785165 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 4 11 1 1 | 34 51 | (-) 2734 | 0.042417 |
|
||
| 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.032542 |
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | 0.025659 |
|
||
| 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | -0.032749 |
|
||
| 1 1 7 5 | 10 12 1 1 | 51 54 | (-) 8583 | 0.027442 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
|
||
Printed all single excitations greater than 0.198387
|
||
|
||
|
||
Printed all double excitations greater than 0.025350
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.4347904234 11.8312492630
|
||
2 0.9435300668 25.6747591613
|
||
3 1.0836499497 29.4876151316
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.843455879518558
|
||
@@ 4 2 -198.334716236157931
|
||
@@ 4 3 -198.194596353212773
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8312 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0727 %
|
||
|
||
Double Excitation Contribution : 99.9273 %
|
||
|
||
||T1||/||T2|| : 0.0270
|
||
|
||
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 | | 0.009954 |
|
||
| 3 2 | 1 1 | 7 | | 0.009954 |
|
||
| 6 7 | 1 1 | 31 | | -0.015037 |
|
||
| 7 6 | 1 1 | 24 | | -0.015037 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.845387 |
|
||
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.509762 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
Printed all single excitations greater than 0.005392
|
||
|
||
Printed all double excitations greater than 0.199927
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.6748 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.4555 %
|
||
|
||
Double Excitation Contribution : 98.5445 %
|
||
|
||
||T1||/||T2|| : 0.1215
|
||
|
||
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 | | 0.072644 |
|
||
| 3 2 | 1 1 | 7 | | 0.072644 |
|
||
| 6 7 | 1 1 | 31 | | 0.043604 |
|
||
| 7 6 | 1 1 | 24 | | 0.043604 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | 0.486166 |
|
||
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.823531 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9638
|
||
|
||
Printed all single excitations greater than 0.024129
|
||
|
||
Printed all double excitations greater than 0.198539
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.4876 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3403 %
|
||
|
||
Double Excitation Contribution : 4.6597 %
|
||
|
||
||T1||/||T2|| : 4.5234
|
||
|
||
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 | | -0.615781 |
|
||
| 3 2 | 1 1 | 7 | | 0.615781 |
|
||
| 6 7 | 1 1 | 31 | | -0.310732 |
|
||
| 7 6 | 1 1 | 24 | | 0.310732 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 5 | 5 2 1 1 | 11 44 | 9950 | 0.096284 |
|
||
| 7 2 2 6 | 7 2 1 1 | 13 57 | 10433 | -0.096284 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
Printed all single excitations greater than 0.195285
|
||
|
||
Printed all double excitations greater than 0.043173
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.4252548574 11.5717733121
|
||
2 0.8646361050 23.5279452558
|
||
3 1.0472553312 28.4972671845
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.852991445547673
|
||
@@ 4 2 -198.413610197925124
|
||
@@ 4 3 -198.230990971710071
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5718 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2789 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0849 % / 99.6363 %
|
||
|
||
||T1||/||T2|| : 0.0529
|
||
|
||
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 | | -0.017217 |
|
||
| 3 2 | 1 1 | 7 | | 0.017217 |
|
||
| 6 7 | 1 1 | 31 | | 0.030656 |
|
||
| 7 6 | 1 1 | 24 | | -0.030656 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.867218 |
|
||
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.467571 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
|
||
Printed all single excitations greater than 0.010561
|
||
|
||
|
||
Printed all double excitations greater than 0.199721
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5279 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.8160 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1003 % / 97.0837 %
|
||
|
||
||T1||/||T2|| : 0.1702
|
||
|
||
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 | | -0.101873 |
|
||
| 3 2 | 1 1 | 7 | | 0.101873 |
|
||
| 6 7 | 1 1 | 31 | | -0.058008 |
|
||
| 7 6 | 1 1 | 24 | | 0.058008 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.441309 |
|
||
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.841382 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9644
|
||
|
||
|
||
Printed all single excitations greater than 0.033562
|
||
|
||
|
||
Printed all double excitations greater than 0.197164
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.4973 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6625 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2487 % / 1.0888 %
|
||
|
||
||T1||/||T2|| : 8.5886
|
||
|
||
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 | | 0.598564 |
|
||
| 3 2 | 1 1 | 7 | | 0.598564 |
|
||
| 6 7 | 1 1 | 31 | | 0.365462 |
|
||
| 7 6 | 1 1 | 24 | | 0.365462 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | -0.024888 |
|
||
| 8 2 6 1 | 1 1 1 2 | 38 8 | (-) 416 | -0.026526 |
|
||
| 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | -0.024888 |
|
||
| 3 5 1 6 | 1 4 2 1 | 8 41 | (-) 2168 | 0.026526 |
|
||
| 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | -0.044091 |
|
||
| 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | -0.044091 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9951
|
||
|
||
|
||
Printed all single excitations greater than 0.198658
|
||
|
||
|
||
Printed all double excitations greater than 0.023130
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.5336049063 14.5201281214
|
||
2 0.9116669491 24.8077196241
|
||
3 0.9341511477 25.4195457900
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.744641396664264
|
||
@@ 5 2 -198.366579353832662
|
||
@@ 5 3 -198.344095155265705
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5201 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7042 %
|
||
|
||
Double Excitation Contribution : 5.2958 %
|
||
|
||
||T1||/||T2|| : 4.2288
|
||
|
||
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 | | 0.918957 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 15 | 967 | 0.049764 |
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.119798 |
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.074512 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.074512 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9340
|
||
|
||
Printed all single excitations greater than 0.194632
|
||
|
||
Printed all double excitations greater than 0.046025
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.8077 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.1164 %
|
||
|
||
Double Excitation Contribution : 96.8836 %
|
||
|
||
||T1||/||T2|| : 0.1794
|
||
|
||
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 | | 0.118958 |
|
||
| 3 7 | 1 1 | 63 | | -0.118958 |
|
||
| 6 2 | 1 1 | 29 | | 0.036401 |
|
||
| 7 3 | 1 1 | 36 | | -0.036401 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.669115 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | -0.669115 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9625
|
||
|
||
Printed all single excitations greater than 0.035307
|
||
|
||
Printed all double excitations greater than 0.196859
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4195 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 13.7307 %
|
||
|
||
Double Excitation Contribution : 86.2693 %
|
||
|
||
||T1||/||T2|| : 0.3989
|
||
|
||
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 | | -0.074220 |
|
||
| 3 7 | 1 1 | 63 | | -0.074220 |
|
||
| 5 1 | 1 1 | 1 | | 0.341721 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | -0.615548 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | -0.615548 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9411
|
||
|
||
Printed all single excitations greater than 0.074110
|
||
|
||
Printed all double excitations greater than 0.185763
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.2006792010 5.4607588409
|
||
2 0.4632569829 12.6058637498
|
||
3 0.4650904238 12.6557542138
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -199.077567101972221
|
||
@@ 5 2 -198.814989320052206
|
||
@@ 5 3 -198.813155879178879
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4608 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4763 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1093 % / 0.4144 %
|
||
|
||
||T1||/||T2|| : 13.7816
|
||
|
||
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 | | 0.985527 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003776 |
|
||
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.009470 |
|
||
| 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.010960 |
|
||
| 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.009625 |
|
||
| 5 1 1 1 | 4 1 2 1 | 18 1 | (-) 18 | 0.006094 |
|
||
| 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | 0.003790 |
|
||
| 5 1 1 1 | 9 1 2 1 | 23 1 | (-) 23 | 0.003975 |
|
||
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008559 |
|
||
| 5 1 1 1 | 13 2 1 1 | 13 2 | (-) 82 | -0.003049 |
|
||
| 5 1 1 1 | 2 2 2 1 | 16 2 | (-) 85 | -0.003061 |
|
||
| 5 1 1 1 | 13 3 1 1 | 13 3 | (-) 151 | -0.003287 |
|
||
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 967 | 0.008488 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | 0.013244 |
|
||
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 971 | -0.003090 |
|
||
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 980 | -0.003151 |
|
||
| 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 987 | -0.003151 |
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.011297 |
|
||
| 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.004898 |
|
||
| 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | -0.004529 |
|
||
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.005671 |
|
||
| 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.005671 |
|
||
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.008195 |
|
||
| 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.004923 |
|
||
| 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | -0.003206 |
|
||
| 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | -0.003206 |
|
||
| 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | -0.010933 |
|
||
| 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.010696 |
|
||
| 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.004955 |
|
||
| 5 1 1 1 | 3 12 2 2 | 17 25 | (-) 1673 | -0.003054 |
|
||
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.008559 |
|
||
| 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.006122 |
|
||
| 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.004027 |
|
||
| 7 1 3 1 | 5 2 1 1 | 40 2 | (-) 109 | -0.003247 |
|
||
| 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.004314 |
|
||
| 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.004798 |
|
||
| 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.005950 |
|
||
| 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | 0.003037 |
|
||
| 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | -0.003540 |
|
||
| 7 1 3 1 | 3 6 1 2 | 38 19 | (+) 1280 | -0.002987 |
|
||
| 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.004314 |
|
||
| 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.003770 |
|
||
| 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.004798 |
|
||
| 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.005950 |
|
||
| 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | 0.003037 |
|
||
| 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | -0.003540 |
|
||
| 1 1 5 1 | 3 6 1 2 | 45 19 | (+) 1287 | -0.002987 |
|
||
| 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | 0.004063 |
|
||
| 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.007029 |
|
||
| 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | 0.005438 |
|
||
| 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | 0.004063 |
|
||
| 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.007029 |
|
||
| 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.005716 |
|
||
| 2 2 6 2 | 1 2 1 1 | 56 28 | (+) 1919 | -0.003960 |
|
||
| 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | -0.005229 |
|
||
| 2 2 6 2 | 3 2 1 1 | 58 28 | (-) 1921 | -0.003301 |
|
||
| 2 2 6 2 | 5 2 1 1 | 60 28 | (+) 1923 | 0.002929 |
|
||
| 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | 0.003593 |
|
||
| 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.005716 |
|
||
| 1 3 5 3 | 7 2 1 1 | 49 35 | (+) 2395 | -0.003960 |
|
||
| 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | -0.005229 |
|
||
| 1 3 5 3 | 9 2 1 1 | 51 35 | (-) 2397 | -0.003301 |
|
||
| 1 3 5 3 | 11 2 1 1 | 53 35 | (+) 2399 | 0.002929 |
|
||
| 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | 0.003593 |
|
||
| 7 5 3 5 | 7 2 1 1 | 42 42 | (-) 2871 | -0.004245 |
|
||
| 7 5 3 5 | 3 6 1 1 | 38 46 | (-) 3143 | -0.003045 |
|
||
| 1 5 5 5 | 2 2 1 1 | 44 42 | (-) 2873 | -0.003618 |
|
||
| 1 5 5 5 | 4 2 1 1 | 46 42 | (-) 2875 | 0.003033 |
|
||
| 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | -0.004559 |
|
||
| 5 6 1 6 | 13 3 2 1 | 27 57 | (-) 3891 | -0.002915 |
|
||
| 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | -0.004702 |
|
||
| 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | -0.006445 |
|
||
| 6 6 2 6 | 3 1 1 1 | 31 55 | (+) 3757 | -0.004066 |
|
||
| 6 6 2 6 | 3 1 1 1 | 31 55 | (-) 3757 | -0.005455 |
|
||
| 6 6 2 6 | 5 1 1 1 | 33 55 | (+) 3759 | 0.003566 |
|
||
| 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | 0.004454 |
|
||
| 6 6 2 6 | 2 2 1 1 | 30 56 | (+) 3825 | 0.004137 |
|
||
| 6 6 2 6 | 2 2 1 1 | 30 56 | (-) 3825 | 0.002982 |
|
||
| 6 6 2 6 | 3 3 1 1 | 31 57 | (-) 3895 | 0.003123 |
|
||
| 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.006334 |
|
||
| 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.008513 |
|
||
| 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | -0.004702 |
|
||
| 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | -0.006445 |
|
||
| 5 7 1 7 | 10 1 2 1 | 24 62 | (+) 4233 | -0.004066 |
|
||
| 5 7 1 7 | 10 1 2 1 | 24 62 | (-) 4233 | -0.005455 |
|
||
| 5 7 1 7 | 12 1 2 1 | 26 62 | (+) 4235 | 0.003566 |
|
||
| 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | 0.004454 |
|
||
| 5 7 1 7 | 9 2 2 1 | 23 63 | (+) 4301 | 0.004137 |
|
||
| 5 7 1 7 | 9 2 2 1 | 23 63 | (-) 4301 | 0.002982 |
|
||
| 5 7 1 7 | 6 3 2 1 | 20 64 | (-) 4367 | -0.002915 |
|
||
| 5 7 1 7 | 10 3 2 1 | 24 64 | (-) 4371 | 0.003123 |
|
||
| 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.006334 |
|
||
| 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.008513 |
|
||
| 5 2 2 1 | 3 2 1 2 | 17 9 | (-) 5141 | -0.003264 |
|
||
| 5 2 2 1 | 14 2 1 2 | 28 9 | (-) 5152 | 0.003264 |
|
||
| 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.007585 |
|
||
| 2 2 5 1 | 7 5 1 2 | 38 12 | (-) 5324 | 0.002961 |
|
||
| 1 2 6 1 | 3 2 1 2 | 41 9 | (-) 5165 | -0.003147 |
|
||
| 4 2 7 1 | 1 2 1 2 | 52 9 | (-) 5176 | 0.003147 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004549 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.004138 |
|
||
| 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.008857 |
|
||
| 6 1 1 2 | 4 1 2 1 | 11 15 | (-) 5459 | -0.003205 |
|
||
| 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.004434 |
|
||
| 6 1 1 2 | 2 5 2 1 | 9 19 | (+) 5673 | 0.003145 |
|
||
| 2 1 5 2 | 1 1 1 1 | 32 15 | (-) 5480 | -0.003627 |
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.005362 |
|
||
| 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.003117 |
|
||
| 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.004390 |
|
||
| 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.004755 |
|
||
| 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.003713 |
|
||
| 8 3 2 1 | 1 2 1 2 | 15 9 | (-) 8055 | 0.003264 |
|
||
| 5 3 3 1 | 3 2 1 2 | 20 9 | (-) 8060 | 0.003264 |
|
||
| 3 3 5 1 | 7 2 1 2 | 38 9 | (-) 8078 | 0.003147 |
|
||
| 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.007585 |
|
||
| 4 3 6 1 | 3 5 1 2 | 41 12 | (-) 8243 | 0.002961 |
|
||
| 1 3 7 1 | 3 2 1 2 | 44 9 | (-) 8084 | 0.003147 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004549 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.004138 |
|
||
| 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.008857 |
|
||
| 7 1 1 3 | 4 1 2 1 | 11 18 | (-) 8537 | -0.003205 |
|
||
| 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.004434 |
|
||
| 7 1 1 3 | 2 5 2 1 | 9 22 | (+) 8751 | 0.003145 |
|
||
| 3 1 5 3 | 1 1 1 1 | 32 18 | (-) 8558 | -0.003627 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.005362 |
|
||
| 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.003117 |
|
||
| 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.004390 |
|
||
| 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.004755 |
|
||
| 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.003713 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9873
|
||
|
||
|
||
Printed all single excitations greater than 0.199476
|
||
|
||
|
||
Printed all double excitations greater than 0.002895
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6059 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3658 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0808 % / 99.5533 %
|
||
|
||
||T1||/||T2|| : 0.0606
|
||
|
||
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 | | -0.035256 |
|
||
| 3 7 | 1 1 | 63 | | 0.035256 |
|
||
| 6 2 | 1 1 | 29 | | 0.020566 |
|
||
| 7 3 | 1 1 | 36 | | -0.020566 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.697744 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | 0.697744 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9884
|
||
|
||
|
||
Printed all single excitations greater than 0.012097
|
||
|
||
|
||
Printed all double excitations greater than 0.199634
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6558 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5308 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0791 % / 99.3901 %
|
||
|
||
||T1||/||T2|| : 0.0730
|
||
|
||
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 | | -0.036180 |
|
||
| 3 7 | 1 1 | 63 | | -0.036180 |
|
||
| 5 1 | 1 1 | 1 | | -0.021086 |
|
||
| 5 1 | 1 2 | 15 | | -0.032822 |
|
||
| 6 2 | 1 1 | 29 | | 0.020129 |
|
||
| 7 3 | 1 1 | 36 | | 0.020129 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.697088 |
|
||
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.697088 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9883
|
||
|
||
|
||
Printed all single excitations greater than 0.014571
|
||
|
||
|
||
Printed all double excitations greater than 0.199469
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.2335966903 6.3564892887
|
||
2 0.7582067166 20.6318542765
|
||
3 0.8757756177 23.8310668152
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -199.044649612700283
|
||
@@ 6 2 -198.520039586338811
|
||
@@ 6 3 -198.402470685248034
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.3565 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.4473 %
|
||
|
||
Double Excitation Contribution : 13.5527 %
|
||
|
||
||T1||/||T2|| : 2.5256
|
||
|
||
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 | | 0.923403 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.327093 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
Printed all single excitations greater than 0.185954
|
||
|
||
Printed all double excitations greater than 0.073628
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6319 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 12.7455 %
|
||
|
||
Double Excitation Contribution : 87.2545 %
|
||
|
||
||T1||/||T2|| : 0.3822
|
||
|
||
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 | | -0.111984 |
|
||
| 5 2 | 1 1 | 15 | | 0.325139 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | -0.893760 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9576
|
||
|
||
Printed all single excitations greater than 0.071402
|
||
|
||
Printed all double excitations greater than 0.186820
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8311 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4087 %
|
||
|
||
Double Excitation Contribution : 5.5913 %
|
||
|
||
||T1||/||T2|| : 4.1091
|
||
|
||
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 | | 0.959840 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.132136 |
|
||
| 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | -0.052650 |
|
||
| 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.052776 |
|
||
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.049681 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9730
|
||
|
||
Printed all single excitations greater than 0.194328
|
||
|
||
Printed all double excitations greater than 0.047292
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.2108801710 5.7383413546
|
||
2 0.6832692190 18.5927012381
|
||
3 0.8505498988 23.1446400872
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -199.067366131982965
|
||
@@ 6 2 -198.594977083919616
|
||
@@ 6 3 -198.427696404112226
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7383 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4114 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1496 % / 2.4390 %
|
||
|
||
||T1||/||T2|| : 6.1344
|
||
|
||
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 | | 0.978307 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.132467 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9872
|
||
|
||
|
||
Printed all single excitations greater than 0.197394
|
||
|
||
|
||
Printed all double excitations greater than 0.032178
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5927 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 25.6649 %
|
||
|
||
Double Excitation Contribution (+/-): 1.9804 % / 72.3547 %
|
||
|
||
||T1||/||T2|| : 0.5876
|
||
|
||
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 | | -0.203834 |
|
||
| 1 6 | 4 1 | 42 | | -0.107260 |
|
||
| 5 2 | 1 1 | 15 | | 0.434910 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | -0.815034 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9521
|
||
|
||
|
||
Printed all single excitations greater than 0.101321
|
||
|
||
|
||
Printed all double excitations greater than 0.172436
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1446 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2379 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4438 % / 1.3183 %
|
||
|
||
||T1||/||T2|| : 7.4667
|
||
|
||
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 | | 0.965580 |
|
||
| 5 2 | 2 1 | 16 | | 0.198545 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.064246 |
|
||
| 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.046760 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
|
||
Printed all single excitations greater than 0.198230
|
||
|
||
|
||
Printed all double excitations greater than 0.026549
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.2335966903 6.3564892887
|
||
2 0.7582067166 20.6318542765
|
||
3 0.8757756177 23.8310668152
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -199.044649612700283
|
||
@@ 7 2 -198.520039586338811
|
||
@@ 7 3 -198.402470685248034
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.3565 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.4473 %
|
||
|
||
Double Excitation Contribution : 13.5527 %
|
||
|
||
||T1||/||T2|| : 2.5256
|
||
|
||
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 | | 0.923403 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.327093 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
Printed all single excitations greater than 0.185954
|
||
|
||
Printed all double excitations greater than 0.073628
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6319 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 12.7455 %
|
||
|
||
Double Excitation Contribution : 87.2545 %
|
||
|
||
||T1||/||T2|| : 0.3822
|
||
|
||
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 | | -0.111984 |
|
||
| 5 3 | 1 1 | 18 | | 0.325139 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | -0.893760 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9576
|
||
|
||
Printed all single excitations greater than 0.071402
|
||
|
||
Printed all double excitations greater than 0.186820
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8311 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4087 %
|
||
|
||
Double Excitation Contribution : 5.5913 %
|
||
|
||
||T1||/||T2|| : 4.1091
|
||
|
||
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 | | 0.959840 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.132136 |
|
||
| 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | -0.052650 |
|
||
| 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.052776 |
|
||
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.049681 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9730
|
||
|
||
Printed all single excitations greater than 0.194328
|
||
|
||
Printed all double excitations greater than 0.047292
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.2108801710 5.7383413546
|
||
2 0.6832692190 18.5927012381
|
||
3 0.8505498988 23.1446400872
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -199.067366131982965
|
||
@@ 7 2 -198.594977083919616
|
||
@@ 7 3 -198.427696404112226
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7383 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4114 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1496 % / 2.4390 %
|
||
|
||
||T1||/||T2|| : 6.1344
|
||
|
||
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 | | 0.978307 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.132467 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9872
|
||
|
||
|
||
Printed all single excitations greater than 0.197394
|
||
|
||
|
||
Printed all double excitations greater than 0.032178
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5927 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 25.6649 %
|
||
|
||
Double Excitation Contribution (+/-): 1.9804 % / 72.3547 %
|
||
|
||
||T1||/||T2|| : 0.5876
|
||
|
||
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 | | -0.203834 |
|
||
| 1 7 | 4 1 | 45 | | -0.107260 |
|
||
| 5 3 | 1 1 | 18 | | 0.434910 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | -0.815034 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9521
|
||
|
||
|
||
Printed all single excitations greater than 0.101321
|
||
|
||
|
||
Printed all double excitations greater than 0.172436
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1446 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2379 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4438 % / 1.3183 %
|
||
|
||
||T1||/||T2|| : 7.4667
|
||
|
||
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 | | 0.965580 |
|
||
| 5 3 | 2 1 | 19 | | 0.198545 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.064246 |
|
||
| 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.046760 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
|
||
Printed all single excitations greater than 0.198230
|
||
|
||
|
||
Printed all double excitations greater than 0.026549
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.4608146646 12.5394048868
|
||
2 0.9116668397 24.8077166455
|
||
3 0.9912474132 26.9732142078
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.817431638401843
|
||
@@ 8 2 -198.366579463297029
|
||
@@ 8 3 -198.286998889753789
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5394 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0907 %
|
||
|
||
Double Excitation Contribution : 99.9093 %
|
||
|
||
||T1||/||T2|| : 0.0301
|
||
|
||
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 | | 0.017482 |
|
||
| 3 6 | 1 1 | 24 | | -0.017482 |
|
||
| 6 3 | 1 1 | 14 | | -0.010449 |
|
||
| 7 2 | 1 1 | 7 | | 0.010449 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.698965 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.698965 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
Printed all single excitations greater than 0.006024
|
||
|
||
Printed all double excitations greater than 0.199909
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.8077 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.1166 %
|
||
|
||
Double Excitation Contribution : 96.8834 %
|
||
|
||
||T1||/||T2|| : 0.1794
|
||
|
||
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 | | 0.118963 |
|
||
| 3 6 | 1 1 | 24 | | 0.118963 |
|
||
| 6 3 | 1 1 | 14 | | 0.036399 |
|
||
| 7 2 | 1 1 | 7 | | 0.036399 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.669115 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | 0.669115 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9625
|
||
|
||
Printed all single excitations greater than 0.035308
|
||
|
||
Printed all double excitations greater than 0.196859
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9732 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3329 %
|
||
|
||
Double Excitation Contribution : 4.6671 %
|
||
|
||
||T1||/||T2|| : 4.5196
|
||
|
||
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 | | -0.683264 |
|
||
| 3 6 | 1 1 | 24 | | 0.683269 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.096262 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | -0.096261 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9758
|
||
|
||
Printed all single excitations greater than 0.195277
|
||
|
||
Printed all double excitations greater than 0.043207
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.4632567368 12.6058570534
|
||
2 0.8264638658 22.4892257872
|
||
3 0.9653113258 26.2674573688
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.814989566139985
|
||
@@ 8 2 -198.451782437184050
|
||
@@ 8 3 -198.312934977146483
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6059 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3658 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0808 % / 99.5534 %
|
||
|
||
||T1||/||T2|| : 0.0606
|
||
|
||
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 | | -0.035256 |
|
||
| 3 6 | 1 1 | 24 | | -0.035256 |
|
||
| 6 3 | 1 1 | 14 | | 0.020565 |
|
||
| 7 2 | 1 1 | 7 | | 0.020565 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.697745 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.697745 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9884
|
||
|
||
|
||
Printed all single excitations greater than 0.012096
|
||
|
||
|
||
Printed all double excitations greater than 0.199634
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4892 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.5407 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1084 % / 96.3509 %
|
||
|
||
||T1||/||T2|| : 0.1916
|
||
|
||
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 | | -0.121285 |
|
||
| 3 6 | 1 1 | 24 | | 0.121285 |
|
||
| 6 3 | 1 1 | 14 | | -0.051569 |
|
||
| 7 2 | 1 1 | 7 | | 0.051569 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.667906 |
|
||
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | 0.667906 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9628
|
||
|
||
|
||
Printed all single excitations greater than 0.037634
|
||
|
||
|
||
Printed all double excitations greater than 0.196427
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2675 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5208 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3816 % / 1.0976 %
|
||
|
||
||T1||/||T2|| : 8.1612
|
||
|
||
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 | | 0.687634 |
|
||
| 3 6 | 1 1 | 24 | | 0.687634 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.047507 |
|
||
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.047507 |
|
||
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.033340 |
|
||
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.033340 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9759
|
||
|
||
|
||
Printed all single excitations greater than 0.198515
|
||
|
||
|
||
Printed all double excitations greater than 0.024324
|
||
|
||
|
||
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 : -199.2782463029564042
|
||
Iter. 1: Coupled cluster CC3 energy : -199.2986437011075509
|
||
Iter. 2: Coupled cluster CC3 energy : -199.2970487361831999
|
||
Iter. 3: Coupled cluster CC3 energy : -199.2986154588122361
|
||
Iter. 4: Coupled cluster CC3 energy : -199.2987743896849224
|
||
Iter. 5: Coupled cluster CC3 energy : -199.2987361451322954
|
||
Iter. 6: Coupled cluster CC3 energy : -199.2987469079042455
|
||
Iter. 7: Coupled cluster CC3 energy : -199.2987444366033287
|
||
Iter. 8: Coupled cluster CC3 energy : -199.2987431433887764
|
||
Iter. 9: Coupled cluster CC3 energy : -199.2987435370586695
|
||
Iter. 10: Coupled cluster CC3 energy : -199.2987431783643899
|
||
Iter. 11: Coupled cluster CC3 energy : -199.2987433291744992
|
||
Iter. 12: Coupled cluster CC3 energy : -199.2987433410683877
|
||
Iter. 13: Coupled cluster CC3 energy : -199.2987433500548775
|
||
|
||
CC3 energy converged to within 0.10D-07 is -199.298743350055
|
||
Final 2-norm of the CC vector function: 3.69640716D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.7409257576
|
||
|
||
Total RSTAR energy: -199.2782463030
|
||
|
||
Total CC3 energy: -199.2987433501
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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= 0.990996
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2890458016 7.8653363621
|
||
2 0.6903961308 18.7866343715
|
||
3 0.8088841181 22.0108565191
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -199.009697548438197
|
||
@@ 1 2 -198.608347219284440
|
||
@@ 1 3 -198.489859231949339
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8653 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1968 %
|
||
|
||
Double Excitation Contribution : 99.8032 %
|
||
|
||
||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 2 | 1 1 | 27 | | -0.010594 |
|
||
| 3 3 | 1 1 | 34 | | -0.010594 |
|
||
| 5 5 | 1 1 | 41 | | -0.032573 |
|
||
| 6 6 | 1 1 | 55 | | 0.016086 |
|
||
| 7 7 | 1 1 | 62 | | 0.016086 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.597110 |
|
||
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.597110 |
|
||
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.343187 |
|
||
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.343187 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
Printed all single excitations greater than 0.008873
|
||
|
||
Printed all double excitations greater than 0.199803
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7866 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 17.5023 %
|
||
|
||
Double Excitation Contribution : 82.4977 %
|
||
|
||
||T1||/||T2|| : 0.4606
|
||
|
||
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 | | 0.399433 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.194156 |
|
||
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.194156 |
|
||
| 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | 0.614750 |
|
||
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.385865 |
|
||
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.385865 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9543
|
||
|
||
Printed all single excitations greater than 0.083671
|
||
|
||
Printed all double excitations greater than 0.181657
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0109 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.4626 %
|
||
|
||
Double Excitation Contribution : 93.5374 %
|
||
|
||
||T1||/||T2|| : 0.2629
|
||
|
||
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 | | 0.081311 |
|
||
| 1 1 | 4 2 | 17 | | 0.069211 |
|
||
| 5 5 | 1 1 | 41 | | 0.217705 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.249016 |
|
||
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.249016 |
|
||
| 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | 0.630236 |
|
||
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.395381 |
|
||
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.395381 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9448
|
||
|
||
Printed all single excitations greater than 0.050843
|
||
|
||
Printed all double excitations greater than 0.193429
|
||
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= 0.808884
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.294385 8.010612
|
||
2 0.698300 19.001699
|
||
3 0.816744 22.224736
|
||
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= 0.816744
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.294164 8.004621
|
||
2 0.697984 18.993097
|
||
3 0.816419 22.215895
|
||
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= 0.816419
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.294173 8.004863
|
||
2 0.697995 18.993402
|
||
3 0.816431 22.216231
|
||
|
||
Converged root to diff. -0.000012 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -198.482311855266005
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0049 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1986 %
|
||
|
||
Double Excitation Contribution : 99.8014 %
|
||
|
||
||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 2 | 1 1 | 27 | | -0.010771 |
|
||
| 3 3 | 1 1 | 34 | | -0.010771 |
|
||
| 5 5 | 1 1 | 41 | | -0.032525 |
|
||
| 6 6 | 1 1 | 55 | | 0.016285 |
|
||
| 7 7 | 1 1 | 62 | | 0.016285 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.595672 |
|
||
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.595670 |
|
||
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.345487 |
|
||
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.345486 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
Printed all single excitations greater than 0.008912
|
||
|
||
Printed all double excitations greater than 0.199801
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9934 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 18.5804 %
|
||
|
||
Double Excitation Contribution : 81.4196 %
|
||
|
||
||T1||/||T2|| : 0.4777
|
||
|
||
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 | | 0.411606 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.186539 |
|
||
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.186516 |
|
||
| 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | 0.629440 |
|
||
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.369910 |
|
||
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.369920 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9533
|
||
|
||
Printed all single excitations greater than 0.086210
|
||
|
||
Printed all double excitations greater than 0.180466
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2162 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.8452 %
|
||
|
||
Double Excitation Contribution : 94.1548 %
|
||
|
||
||T1||/||T2|| : 0.2492
|
||
|
||
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 | | 0.079775 |
|
||
| 1 1 | 4 2 | 17 | | 0.067138 |
|
||
| 5 5 | 1 1 | 41 | | 0.204148 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.256906 |
|
||
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.256842 |
|
||
| 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | 0.611130 |
|
||
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.407745 |
|
||
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.407773 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9437
|
||
|
||
Printed all single excitations greater than 0.048354
|
||
|
||
Printed all double excitations greater than 0.194067
|
||
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= 0.697995
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.287344 7.819016
|
||
2 0.297420 8.093202
|
||
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= 0.297420
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.297817 8.104026
|
||
2 0.307258 8.360907
|
||
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= 0.307258
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.297579 8.097534
|
||
2 0.307035 8.354838
|
||
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= 0.307035
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.297584 8.097677
|
||
2 0.307040 8.354973
|
||
|
||
Converged root to diff. -0.000005 for root 2 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -198.991703719686541
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0977 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0892 %
|
||
|
||
Double Excitation Contribution : 99.9108 %
|
||
|
||
||T1||/||T2|| : 0.0299
|
||
|
||
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 | | -0.010091 |
|
||
| 3 3 | 1 1 | 34 | | 0.010091 |
|
||
| 6 6 | 1 1 | 55 | | 0.016612 |
|
||
| 7 7 | 1 1 | 62 | | -0.016612 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.607973 |
|
||
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.607973 |
|
||
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.325151 |
|
||
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.325151 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9754
|
||
|
||
Printed all single excitations greater than 0.005974
|
||
|
||
Printed all double excitations greater than 0.199911
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3550 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2039 %
|
||
|
||
Double Excitation Contribution : 99.7961 %
|
||
|
||
||T1||/||T2|| : 0.0452
|
||
|
||
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 | | -0.011189 |
|
||
| 3 3 | 1 1 | 34 | | -0.011189 |
|
||
| 5 5 | 1 1 | 41 | | -0.032571 |
|
||
| 6 6 | 1 1 | 55 | | 0.016769 |
|
||
| 7 7 | 1 1 | 62 | | 0.016769 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.592580 |
|
||
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.592580 |
|
||
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.350342 |
|
||
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.350342 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9745
|
||
|
||
Printed all single excitations greater than 0.009031
|
||
|
||
Printed all double excitations greater than 0.199796
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.297584
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.297812 8.103881
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.297812
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.297807 8.103736
|
||
|
||
Converged root to diff. 0.000005 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -199.000936538828796
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1037 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0893 %
|
||
|
||
Double Excitation Contribution : 99.9107 %
|
||
|
||
||T1||/||T2|| : 0.0299
|
||
|
||
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 | | -0.010091 |
|
||
| 3 3 | 1 1 | 34 | | 0.010091 |
|
||
| 6 6 | 1 1 | 55 | | 0.016619 |
|
||
| 7 7 | 1 1 | 62 | | -0.016619 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.607938 |
|
||
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.607938 |
|
||
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.325204 |
|
||
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.325204 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9754
|
||
|
||
Printed all single excitations greater than 0.005976
|
||
|
||
Printed all double excitations greater than 0.199911
|
||
|
||
--------------------------
|
||
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
|
||
|
||
*** CCEQ_SOL-MAXIMUM NUMBER OF MICROITERATIONS 40 REACHED.
|
||
|
||
--- SEVERE ERROR, PROGRAM WILL BE ABORTED ---
|
||
Date and time (Linux) : Wed Oct 9 12:08:38 2019
|
||
Host name : nazare070.cluster
|
||
|
||
Reason: *** CCEQ_SOL-MAX. MICROITERATIONS REACHED
|
||
|
||
Total CPU time used in DALTON: 43 minutes 51 seconds
|
||
Total wall time used in DALTON: 8 minutes 42 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
|
||
========================
|
||
|